Project Summary 4-(4-FLUOROPHENYL)-1-(4-PIPERIDINYL)-5-(2-AMINO-4-PYRIMIDINYL)-IMIDAZOLE

QUANTUM MECHANICS

ΔG with respect to bioactive conformation

B3LYP level
ΔG_dist (kcal/mol)	1.3505
ΔG_strain (kcal/mol)	1.2651

M06 level
ΔG_dist (kcal/mol)	1.4410
ΔG_strain (kcal/mol)	1.2983

Conformations Table

Cluster	RMSd	RMSdvsMM	ΔG _B3LYP	ΔG _M06
1	1.12	0.5466	0	0
2	1.2849	0.5137	1.8157	1.2180
3	0.339	0.3457	1.3228	1.1709
4	0.7305	0.468	3.8829	3.0260

3D View

Bioactive Conformational Ensemble Energies

CL vs CL

3D View

Please first click on the left plot

Enable / Disable Hydrogens

4-(4-fluorophenyl)-1-(4-piperidinyl)-5-(2-amino-4-pyrimidinyl)-imidazole (SB4) Summary