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Table 6 QM-based pKa values for Cation A

From: Molecular docking assisted exploration on solubilization of poorly soluble drug remdesivir in sulfobutyl ether-tycyclodextrin

QM methods pKa
(M06-2x/6-311G**) -1.7
(M06-2x/6-311G**) with water 4.6
(RI-PWPB95-D3(BJ)/def2-QZVPP) 1.2
(RI-PWPB95-D3(BJ)/def2-QZVPP) with water 5.0
COSMO-RS 3.4
Experimental (Gilead) 3.3