Quick Guide

Mol-Instincts

A Fundamental Chemical Database based on Quantum Chemistry & QSPR

Mol-Instincts is world's first fundamental chemical database based on quantum chemistry and QSPR (Quantitative Structure–Property Relationships), providing thermo-physico-chemical properties, drug-related properties, spectra data, and many other data and information of chemical compounds. All the data and information have been produced based on 41 patented technologies, which have proven to provide an extremely high level of accuracy. It is one of the largest and the most extensive chemical database containing millions of unique chemical compounds with more than 10 billion sets of data and information that have been unavailable in history of chemistry.

  • How to Access Mol-Instincts

    It is available to access Mol-Instincts as follows:

     

       Web-based interface - No software installation required.

     

     

  • Chemical Compound Search Options

    Chemical compounds can be searched by the following methods and the corresponding options:

     

       Formula    l    IUPAC Name    l    SMILES    l     InChI     l     Mol-Instincts ID

     

       Exact Structure Search    l    Sub-Structure Search

  • Available Chemical Compounds

    The number of currently available chemical compounds is more than 4 million (constantly expanding). Compounds are categorized as follows:

     

    • Hydrocarbons   959,000+ compounds

    Alkanes (Paraffins) Alkenes (Olefins) Alkynes Aromatics
    Cycloalkanes (Naphthenes/Cycloparaffins) Cycloalkenes (Cycloolefins) Cycloalkynes  

     

    • Hetero Compounds   1,510,000+ compounds

    Alcohols Aldehydes Amides Amines Amino Acids Carbolic Acids
    Carboxylic Acids Cyanides Disulfides Esters Ethers Furans
    Heterocyclics Imines Ketones Nitriles Phenic Acids Phenols
    Piperidines Pyrans Pyridines Pyrroles Pyrrolidines Thioethers
    Thiols Thiophenes Thiopyrans fluoride chloride bromide
    iodide silane silinane silolane phosphane phosphonite
    phosphonate arsane arsanethione arisonic acid

     

    Drug-like Chemicals

    1,312,000+ compounds

    Combustion Engineering

    1,349,000+ compounds

    Free Radicals

    384,000+ compounds

    Soot Aromatics

    248,000+ compounds

     

    • Fuel Compounds

    Gasoline 105,000+ compounds Jet-fuel 171,000+ compounds
    Diesel 735,000+ compounds Bio-diesel 672,000+ compounds

     

    • Chemical, Petrochemical, Refinery, Oil & Gas Processes

    Naphtha 273,000+ compounds Isomerization 231,000+ compounds
    Thermal Cracking 491,000+ compounds GTL (Gas-To-Liquid) or
    Catalytic Cracking 798,000+ compounds Fischer-Tropsch 858,000+ compounds
    Catalytic Reforming 408,000+ compounds MTO (Methanol-To-Olefin) or
    Hydro Cracking 768,000+ compounds MTG (Methanol-To-Gasoline) 689,000+ compounds
    Desulfurization 1,012,000+ compounds CTL (Coal-To-Liquid) 1,249,000+ compounds

     

  • Available Data and Information

    Quick Tour  >

    Compounds in Mol-Instincts contain the following physical & chemical, thermodynamic, thermochemical, thermophysical, physicochemical, and drug-related properties data tables. Spectra data and other fundamental information are available as well:

     

    • Thermo-Physico-Chemical, Thermodynamic, and Transport Properties

    Acentric Factor Entropy Liquid Density Surface Tension
    Boiling Point Flammability Liquid Molar Volume Thermal Conductivity
    Compressibility Factor Flash Point Magnetic Susceptibility Van Der Waals Area
    Critical Pressure Gibbs Free Energy Parachor Van Der Waals Volume
    Critical Temperature Heat Capacity Polarizability Vapor Pressure
    Critical Volume Heat of Formation Radius of Gyration Viscosity
    Dipole Moment Heat of Vaporization Refractive Index  
    Electron Affinity Ionization Energy Second Virial Coefficient  
    Enthalpy Ionization Potential Solubility Parameter  

     

    • Drug-related Properties

    Activity Score for GPCR Ligands Lipinski Alert Index
    Activity Score for Ion Channel Modulators LogP (Octanol-Water Partition Coefficient)
    Activity Score for Kinase Inhibitors LogS (Water Solubility)
    Activity Score for Nuclear Receptor Ligands Moriguchi Octanol-Water Partition Coefficient (logP)
    Drug-likeness Number of Acceptor Atoms for H-bonds
    Ghose-Crippen Molar Refractivity Number of Donor Atoms for H-bonds
    Ghose-Crippen Octanol-Water Partition Coefficient (logP)  

     

    • Spectra Data

    IR (Infrared), NMR (Nuclear Magnetic Resonance), and VCD (Vibrational Circular Dichroism) spectrum peak
    charts are available.

     

    • Fundamental Molecular Information

    Molecular Geometry Optimized 3D Structure Bond Angle Bond Length
    Vibrational Frequency Molecular Descriptors Quantum Chemical Information
    Molecular Orbitals e.g., HOMO & LUMO (Highest Occupied & Lowest Unoccupied Molecular Orbital)
  • Brief Description on Technical Background

     

    Due to the limitation of experiments, many estimation methods have been developed for decades, but those are mostly based on empirical correlations such as group-contribution methods, yielding too low level of prediction accuracy. Mol-Instincts technologies combines quantum chemistry, fundamental scientific approaches, statistical thermodynamics, QSPR (Quantitative Structure-Property Relationships), and modern mathematical modeling approaches such as SVRC (Scaled Variable Reduced Coordinates), and ANN (Artificial Neural Network) with a proprietary over-fitting prevention algorithm. Since Mol-Instincts approach is based on the fundamental understanding of chemical compounds through quantum chemistry, the prediction quality is incomparable to that of existing estimation methods.

     

    Mol-Instincts is fundamentally different from the existing chemical compound databases. They are mostly based on the experimental data collected data from the literature, providing less than only 0.05% of the required data. Those products rely entirely on other’s publications and cannot produce the data themselves. Mol-Instincts is based on self-generating data, which is currently around 100 times larger than the existing databases. Most of the data are available nowhere else.

     

  • Accuracy Verification and Quality Inspection

 

 

 

About Mol-Instincts    

List of companies     |     Leaflet

Intro Video     |     Why Video

 

Compounds, Data, & Info:

Summary   l   Specification   l   PDF

 

Mol-Instincts Technologies

 

Mol-Instincts vs. Experimental Data:

Constant  l   Temp-dep.  l   Spectra

 

Mol-Instincts vs. Other Methods

 

Mol-Instincts shows real time comparison with experimental data and accuracy level together with other prediction methods:

Thermo-Physico-Chemical

Drug-related

_______________________________

Contact us for a customized chemical database solution for you.

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