CTI: A novel charge-related topological index with low degeneracy

A new type of topological index is proposed. Its definition is based on the concept of atomic charge distributions in organic molecules. Introduction of electronic in addition to purely topologic factors allows consideration of heteroatom-containing structures as well. It is demonstrated that the index has a low degree of degeneracy, thus suggesting it can be used for coding chemical structures, discrimination of redundancies in structure generation programs, and studies of quantitative structure-activity relationships for heteroatom-containing structures.