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(1s,2s,5s)2-(4-glutaridylbenzyl)-5-phenyl-1-cyclohexanol (HOP) Summary

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  • (1s,2s,5s)2-(4-glutaridylbenzyl)-5-phenyl-1-cyclohexanol (HOP) Summary
  • Quantum Mechanics
Molecule Trajectories PCA Clusters Dihedrals QM
QUANTUM MECHANICS
ΔG with respect to bioactive conformation
B3LYP level
ΔGdist (kcal/mol) 5.5412
ΔGstrain (kcal/mol) 5.4131
 
M06 level
ΔGdist (kcal/mol) 2.4078
ΔGstrain (kcal/mol) 2.2543
Conformations Table
Cluster RMSd RMSdvsMM ΔG B3LYP ΔG M06
1 1.3497 0.4086 5.4404 2.0800
2 1.6406 0.3784 5.6068 2.1792
3 1.5268 0.3461 1.1648 1.6029
4 1.2954 0.4692 5.5562 2.0395
5 1.4951 0.2883 5.3178 2.2850
6 0.8901 0.3917 5.5615 1.9652
7 1.1166 0.5445 5.6137 2.6428
8 0.7213 0.3027 0 0
9 1.537 0.4282 1.3569 1.5486
3D View
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Bioactive Conformational Ensemble Energies
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