2-(2-chloro-phenyl)-5,7-dihydroxy-8-(3-hydroxy-1-methyl-piperidin-4-yl)-4h-benzopyran-4-one (CPB) Summary

QUANTUM MECHANICS
ΔG with respect to bioactive conformation
B3LYP level
ΔGdist (kcal/mol) 4.1943
ΔGstrain (kcal/mol) 3.8606
 
M06 level
ΔGdist (kcal/mol) 3.3663
ΔGstrain (kcal/mol) 3.2117
Conformations Table
Cluster RMSd RMSdvsMM ΔG B3LYP ΔG M06
1 0.277 0.3468 0 0
2 1.0268 0.2652 0.1650 0.7161
3D View
Actions
Bioactive Conformational Ensemble Energies