The physicochemical properties of a drug molecule determine the therapeutic effectiveness of the drug. Thus, the development of fast and accurate theoretical approaches for the prediction of such properties is inevitable. The participation to the SAMPL7 challenge is based on the estimation of logP coefficients and pK_a values of small drug-like sulfonamide derivatives. Thereby, quantum mechanical calculations were carried out in order to calculate the free energy of solvation and the transfer energy of 22 drug-like compounds in different environments (water and n-octanol) by employing the SMD solvation model. For logP calculations, we studied eleven different methodologies to calculate the transfer free energies, the lowest RMSE value was obtained for the M06L/def2-TZVP//M06L/def2-SVP level of theory. On the other hand, we employed an isodesmic reaction scheme within the macro pK_a framework; this was based on selecting reference molecules similar to the SAMPL7 challenge molecules. Consequently, highly well correlated pK_a values were obtained with the M062X/6–311+G(2df,2p)//M052X/6–31+G(d,p) level of theory.

药物分子的理化性质决定了药物的治疗效果。因此，开发用于预测此类特性的快速准确的理论方法是不可避免的。SAMPL7 挑战赛的参与是基于对小药物类磺胺衍生物的 log P系数和 p K _a值的估计。因此，采用SMD溶剂化模型，进行了量子力学计算，以计算22种类药物化合物在不同环境（水和正辛醇）中的溶剂化自由能和转移能。对于日志P计算中，我们研究了 11 种不同的方法来计算传递自由能，获得了 M06L/def2-TZVP//M06L/def2-SVP 理论水平的最低 RMSE 值。另一方面，我们在宏观 p K _a框架内采用了等速反应方案；这是基于选择类似于 SAMPL7 挑战分子的参考分子。因此，在 M062X/6–311+G(2df,2p)//M052X/6–31+G(d,p) 水平的理论中获得了高度相关的 p K _a值。