A DFT and Semiempirical Model-Based Study of Opioid Receptor Affinity and Selectivity in a Group of Molecules with a Morphine Structural Core

Table 12

Observed and calculated log(𝜅) values.

Molecule	Exp log(𝜅)^a	Calculated log(𝜅)^b ZINDO/1	Calculated log(𝜅)^c DFT
1	−0.63	−1.00	−0.78
2	1.04	1.01	1.23
3	−0.72	−0.28	−0.36
4	0.95	0.96	1.06
5	−0.33	−0.13	−0.27
6	0.47	0.45	0.33
7	−0.46	−0.43	−0.11
8	−0.53	−0.52	−0.29
9	1.2	0.73	1.16
10	−0.61	−0.44	−0.78
11	0.36	0.19	0.37
12	1.27	1.23	1.08
13	0.44	0.48	0.07
14	−0.09	0.03	−0.23
15	1.67	1.85	1.66
16	0.46	0.38	0.34

^aReference [89]. ^bWith (20). ^cWith (21).