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In the realm of chemical research and development, detailed information on chemical compounds is indispensable. This includes thermo-physicochemical, thermodynamic, transport, and pharmaceutical properties, as well as spectroscopic analyses, quantum chemical information, and molecular descriptors.

However, the property information is frequently unavailable in the existing literature or chemical database products, especially for innovative research involving new or rare compounds. In fact, the number of chemical compounds with available property information is strikingly low: Of the more than 100 million chemical compounds identified throughout the history of chemistry, the information exists for fewer than 100,000 compounds in most cases, which is less than 0.1%. Considering the vast expanse of chemical space representing the possible number of chemical compounds ranging from 10⁶⁰ to 10²⁰⁰, even the 100 million compounds represent merely a tiny fraction of the chemical space, at most 10^–50%. The critical shortage of the property information stems from the inherent limitations of experimental approaches that are not only time-consuming and costly but also have a limited scope.

The generation of quantum chemical and molecular descriptor information further demands significant time, resources, and expertise. This challenge arises from the need to balance computational costs with accuracy, alongside complex methodological considerations.

In response to these barriers that have long impeded scientific progress, we offer systematic services. Our Chemical Compounds Deep Profiling Services (CC-DPS) are designed to fill this gap, providing comprehensive and essential information. This initiative not only addresses the existing deficit but also unlocks the vast potential for discovering transformative molecules in the unexplored realms of chemical space, akin to groundbreaking discoveries like penicillin.

For any chemical compound comprising C, H, N, O, S, F, Cl, Br, I, Si, P, and/or As:

Thermo-Physicochemical, Thermodynamic, Transport, and Pharmaceutical Properties are provided, a comprehensive suite of 58 properties including 11 temperature-dependent properties. These are crucial for a wide array of chemical research and development activities, including reaction kinetics, reactor design, chemical process simulation, chemical safety & management, and drug design & discovery. All property information undergoes rigorous inspection by our professional experts before release.

Spectroscopic Analyses, including IR (Infrared), NMR (Nuclear Magnetic Resonance), and VCD (Vibrational Circular Dichroism) are available. These tools are powerful particularly when experimental samples are scarce or contain overlapped spectral bands, enabling the identification and characterization of molecules that may be impossible to achieve through experimental methods alone. Such techniques are crucial for distinguishing similar compounds and are widely applied in diverse fields such as life sciences, food science, and personal care products.

Quantum Chemical Information, including total energy, vibrational frequencies, and molecular orbitals, is provided in over 250 sets of information. This information is invaluable for gaining insights into chemical systems and driving innovation across industries such as pharmaceuticals, materials engineering, and nanotechnology. Leveraging the included force constants and optimized structures, users can significantly enhance the speed and accuracy of their own quantum chemical computations.

Molecular Descriptors are offered as an extensive array of over 2,000 sets of information, systematically categorized into 24 groups to facilitate QSAR·QSPR modeling. Notably, our offerings include more than 280 quantum chemical descriptors, such as molecular orbital energies, atomic charges, and electrostatic potentials, which will significantly enhancing the predictive accuracy and applicability of QSAR·QSPR models in many areas including toxicology, cosmetics, and environmental studies.

All the information provided by our CC-DPS stems from our QSQN technology, which ingeniously combines Quantum Chemistry, Statistical Thermodynamics, Quantitative Structure–Property Relationships (QSPR), and Neural Networks. High-precision quantum chemical computations with the initial structure generated based on the conformer analysis are performed, followed by 3D molecular descriptor estimations. Statistical thermodynamics are then applied, utilizing the results obtained from these quantum computations. The data gathered from the quantum computations, molecular descriptor estimations, and statistical thermodynamics are fed into rigorous QSPR modeling. The QSPR modeling results are subsequently refined using a neural network model. The QSQN technology has been registered under 41 patents.

The thermo-physicochemical, thermodynamic, transport, and pharmaceutical properties offered by our CC-DPS have undergone rigorous validation, leveraging over 1.5 million experimental data points collected for more than five years. This extensive validation process has demonstrated an average prediction accuracy exceeding 95%. The information provided by CC-DPS has been widely used by over 1 million researchers around the world and has been cited in leading scientific journals, including NATURE, ELSEVIER, and the American Chemical Society.

We offer a range of additional services related to our CC-DPS, including custom datafile preparation for chemical AI development and QSAR·QSPR modeling, custom database construction, refined experimental data preparation, chemical space generation, and subscription to our Mol-Instincts database. Each of these services is tailored to meet specific research and development needs in the chemical industry, providing practical support in data analysis, simulation, and innovation.