Topological models for prediction of adductability of substituted cyclic organic compounds in urea

Seema Thakral, A. K. Madan

Research output: Contribution to journalArticlepeer-review

4 Scopus citations

Abstract

The relationship of urea adductability of substituted cyclic organic compounds with topological descriptors has been investigated. Wiener's index-a distance-based topological descriptor, molecular connectivity index-an adjacency-based topological descriptor and eccentric connectivity index-an adjacency-cum-distance based topological descriptor were employed for the present study. A data set comprising of 45 cyclic organic compounds was utilized. The values of all the three topological indices for every compound involved in the data set were computed using in-house computer program. The resultant data was analyzed and suitable models were developed after identification of adductible ranges. Subsequently, each compound in the data set was classified using these models either as urea adductible or non-adductible, which was then compared with the reported adductability in urea. Accuracy of prediction was found to vary from a minimum of -90% for a model based upon eccentric connectivity index to a maximum of -92% for model based upon Wiener's index. Statistical analysis revealed the selected topological indices to be weakly or appreciably intercorrelated for the said data set.

Original languageEnglish (US)
Pages (from-to)321-326
Number of pages6
JournalJournal of Inclusion Phenomena and Macrocyclic Chemistry
Volume58
Issue number3-4
DOIs
StatePublished - Aug 1 2007

Keywords

  • Eccentric connectivity index
  • Molecular connectivity index
  • Topological
  • Wiener's index

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