Chiral Topological Charge Index and Its Applications

The chiral topological charge indexes not based on CIP rules were approached by extending 2D topological indexes in this article. Four atomic properties-partial atomic charge, orbital electronegativity, polarizability, and steric hindrance were individually used to judge the configuration of chiral center instead of atomic number. The new chiral indexes were used to build the models to predict the H-1 NMR spectra of chiral compounds and satisfactory results were obtained. For training set and test set, 96.7% and 90.0% were correctly predicted, separately.