Project Summary 1-(5-TERT-BUTYL-2-METHYL-2H-PYRAZOL-3-YL)-3-(4-CHLORO-PHENYL)-UREA

QUANTUM MECHANICS

ΔG with respect to bioactive conformation

B3LYP level
ΔG_dist (kcal/mol)	0.6042
ΔG_strain (kcal/mol)	0.0805

M06 level
ΔG_dist (kcal/mol)	0.8803
ΔG_strain (kcal/mol)	0.3337

Conformations Table

Cluster	RMSd	RMSdvsMM	ΔG _B3LYP	ΔG _M06
1	0.7366	0.6892	0	0
2	0.8931	0.3436	0.0778	0.2055
3	1.2326	0.5268	0.3595	0.1246

3D View

Bioactive Conformational Ensemble Energies

CL vs CL

3D View

Please first click on the left plot

Enable / Disable Hydrogens

1-(5-tert-butyl-2-methyl-2h-pyrazol-3-yl)-3-(4-chloro-phenyl)-urea (BMU) Summary