Mol-Instincts l Quantum Information

MOLINSTINCTS Product Summary

Mol-Instincts is…

A database providing thermo-physico-chemical & transport properties and fundamental molecular information of pure compounds.

Download Compound List

Compounds Available:

More than 2.5 million compounds including:

Hydrocarbons, hetero-compounds (including atoms other than C and H), free radicals, and drug-like compounds
Compounds included in fuels such as gasoline, jet-fuel, diesel, and biodiesel
Compounds included in chemical processes such as thermal cracking, catalytic cracking, hydrocracking, desulfurization, isomerization,
catalytic reforming, combustion, gas-to-liquid (GTL), coal-to-liquid (CTL), and methanol-to-olefin/gasoline (MTO/MTG)

Limitation: The maximum number of carbon atoms currently up to 57 (mostly to 25). Pure compounds with C, H, N, O, and S atoms only.

Download Data & Information List

Property Data & Molecular Information Available:

More than 10 billion sets of data and information including:

Compound Identification information, e.g., 2D structure, formula, IUPAC name, and InChI
Thermo-physico-chemical and transport properties: 35 constant properties and 11 temperature dependent properties
20 sets of quantum information, more than 2,000 molecular descriptors, and 16 drug-related properties
Analytical data & information, e.g., optimized 3D structure, IR/VCD/NMR spectra (based on quantum calculations), vibrational frequencies, molecular orbitals.

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How Mol-Instincts Developed?

All the data and information were determined by…

The most advanced technology based on quantum chemistry, QSPR (Quantitative Structure–Property Relationships), and/or ANN (Artificial Neural Network) followed by 5+ years of professional verification with the corresponding experimental data available to date.

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How to access Mol-Instincts database…

Download and install Mol-Instincts Navigator software, which connects you to the Mol-Instincts database server online worldwide. Search all the compound list . Play with the 20 pre-determined demo compounds plus 10 compounds at your own choice (free). Then, choose a subscription plan fits for your purpose.

$Molecular Descriptor, molecular geometry, critical Volume, gibbs free energy, Free Radicals, Critical Compressibility Factor, Refractive Index, Ionization Potential$

HOME > MOL-Instincts FEATURES > Quantum Information

Don't start from scratch. Use our quantum chemical calculation results as the starting point of your computational chemistry tasks. Our quantum chemical property data & information sets are the output from a carefully designed process. The input structure for starting our quantum chemical calculation is not just a manual creation of one molecule structure. It is selected based on an automatic conformer analysis among tens of thousands of candidate molecules.

Our quantum chemical calculation is performed at a decent level of accuracy. Energy correction is carried out as well based on Møller–Plesset perturbation theory. A total of 20 sets of quantum chemical information are provided as text strings, which can easily be copied and pasted into other applications, such as a word-processing program or a spreadsheet. Important information sets include alpha/beta electron, alpha orbital, cartesian coordinates/gradient/force constants, dipole moment, charge, spin multiplicity, number of electrons, nuclear charges, and mulliken charges.