Project Summary 1-TERT-BUTYL-3-(4-CHLORO-PHENYL)-1H-PYRAZOLO[3,4-D]PYRIMIDIN-4-YLAMINE

QUANTUM MECHANICS

ΔG with respect to bioactive conformation

B3LYP level
ΔG_dist (kcal/mol)	0.6726
ΔG_strain (kcal/mol)	0.0362

M06 level
ΔG_dist (kcal/mol)	0.6447
ΔG_strain (kcal/mol)	-0.001

Conformations Table

Cluster	RMSd	RMSdvsMM	ΔG _B3LYP	ΔG _M06
1	0.1407	0.3172	0.0361	0.0099
2	0.6527	0.3785	0.0069	0
3	0.1525	0.4502	0	0.0029

3D View

Bioactive Conformational Ensemble Energies

CL vs CL

3D View

Please first click on the left plot

Enable / Disable Hydrogens

1-tert-butyl-3-(4-chloro-phenyl)-1h-pyrazolo[3,4-d]pyrimidin-4-ylamine (PP2) Summary