Quantum Chemistry Prediction of Molecular Lipophilicity Using Semi-Empirical AM1 and <i>Ab Initio</i>HF/6-311++G Levels

• 作者: Nahossé Ziao Ouanlo Ouattara
• 来源期刊: 计算化学(英文)
• 学科: 化学
• 关键词: MOLECULAR LIPOPHILICITY MOLECULAR Descriptors Quantum Chemistry Statistical Analysis
• 年，卷（期）: 2017,（1）
• 页码范围: 38-50
• 页数: 13页
• 分类号: O6

摘要

Reliable prediction of lipophilicity in organic compounds involves molecular descriptors determination. In this work, the lipophilicity of a set of twenty-three molecules has been determined using up to eleven quantum various descriptors calculated by means of quantum chemistry methods. According to Quantitative Structure Property Relationship (QSPR) methods, a first set of fourteen molecules was used as training set whereas a second set of nine molecules was used as test set. Calculations made at AM1 and HF/6-311++G theories levels have led to establish a QSPR relation able to predict molecular lipophilicity with over 95% confidence.