13-cyclohexyl-3-methoxy-17,22-dimethyl-7h-10,6-(methanoiminothioiminobutanoiminomethano)indolo[2,1-a][2]benzazepine-14,23-dione 16,16-dioxide (0LN) Summary

QUANTUM MECHANICS
ΔG with respect to bioactive conformation
B3LYP level
ΔGdist (kcal/mol) 5.2480
ΔGstrain (kcal/mol) 4.8383
 
M06 level
ΔGdist (kcal/mol) 4.5166
ΔGstrain (kcal/mol) 3.9208
Conformations Table
Cluster RMSd RMSdvsMM ΔG B3LYP ΔG M06
1 0.9855 0.3474 0.9280 0.1213
2 1.0201 0.4046 0.9072 0
3 0.9933 0.5357 4.7939 4.5704
4 1.0418 0.3603 0 0.1972
5 0.9494 0.2811 6.1653 4.2900
6 1.0365 0.3343 2.8504 2.7353
7 0.9605 0.4035 0.3389 0.9756
3D View
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Bioactive Conformational Ensemble Energies