Prediction of hydrolysis rate constants for esters and hydration equilibrium constant for aldehydes/ketones and quinazolines by SPARC

Abstract

SPARC stands for SPARC Performs Automated Reasoning in Chemistry. It analyzes an organic molecule like an expert chemist does. It calculates chemical reactivity and physical properties of organic compounds. For chemical reactivity parameters, it splits each organic molecule into its reaction center and a collection of perturbers. Then from the various interactions between the reaction center and the perturbers, it calculates the chemical reactivity of the molecule. For physical properties, intermolecular interactions are expressed as a summation of all the interacting forces between the molecules. Each of these interacting forces are then expressed in terms of a limited set of molecular-level descriptors that, in turn, are calculated from the molecular structure. It now calculates pKa, electron affinity, vapor pressure, activity coefficient, distribution coefficient, Henry's constant, etc. Our main goal is to extend the SPARC's capability to calculate hydrolysis rate constants of esters and hydration equilibrium constants of aldehydes/ketones and quinazolines.