Project Summary 1-(PHENYL-1-CYCLOHEXYL)PIPERIDINE - Bioactive Conformational Ensemble

QUANTUM MECHANICS

ΔG with respect to bioactive conformation

B3LYP level
ΔG_dist (kcal/mol)	0.3759
ΔG_strain (kcal/mol)	-0.006

M06 level
ΔG_dist (kcal/mol)	0.2046
ΔG_strain (kcal/mol)	-0.035

Conformations Table

Cluster	RMSd	RMSdvsMM	ΔG _B3LYP	ΔG _M06
1	0.1383	0.1315	0	0
2	0.6554	0.1826	0.4161	0.7893
3	0.4754	0.1712	0.5256	0.8571

3D View

Bioactive Conformational Ensemble Energies

CL vs CL

3D View

Please first click on the left plot

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1-(phenyl-1-cyclohexyl)piperidine (1PC) Summary