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Separation of the first two rotations(no significant cis-trans preference) and the last molecule into different parameter shows improvement in cis-trans preference predictions.
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* Diverse functional groups in the amide nitrogen side
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SMILES | Trans (kcal/mol) | Cis (kcal/mol) | O-C-N (trans) | O ~ H (trans) | C-N bond order (trans) | Delta (kcal/mol) | |
|---|---|---|---|---|---|---|---|
scan1 | CC(=O)NC1=CNC=C1 | -262467.5167 | -262465.4915 | 122.91 | 2.40 | 1.230 | 2.0252 |
scan2 | CC(=O)NC1=CC=CN1 | -262470.7010 | -262466.8450 | 122.65 | 2.06 | 1.245 | 3.8560 |
scan3 | CC(=O)NC1=COC=C1 | -274927.4817 | -274925.8385 | 123.33 | 2.40 | 1.209 | 1.6432 |
scan4 | CC(=O)NC1=CC=CO1 | -274929.9734 | -274929.1048 | 122.37 | 2.50 | 1.181 | 0.8685 |
scan5 | CC(=O)NC1=CSC=C1 | -477579.3354 | -477577.5015 | 123.72 | 2.30 | 1.211 | 1.8339 |
scan6 | CC(=O)NC1=CC=CS1 | -477577.3808 | -477577.6158 | 123.03 | 2.34 | 1.195 | -0.2350 |