Project Summary (4bS,8R,8aS,14bR)-7-(cyclopropylmethyl)-5,6,7,8,14,14b-hexahydro-4,8-methano[1]benzofuro[2,3-a]pyrido[4,3-b]carbazole-1,8a(9H)-diol

QUANTUM MECHANICS

ΔG with respect to bioactive conformation

B3LYP level
ΔG_dist (kcal/mol)	0.6072
ΔG_strain (kcal/mol)	0.2177

M06 level
ΔG_dist (kcal/mol)	0.2574
ΔG_strain (kcal/mol)	0.0342

Conformations Table

	Cluster	RMSd	RMSdvsMM	ΔG _B3LYP	ΔG _M06
	1	0.2742	0.204	0.0427	0
	2	0.8863	0.1589	0	0.4627

3D View

Bioactive Conformational Ensemble Energies

CL vs CL

3D View

Please first click on the left plot

Enable / Disable Hydrogens

(4bs,8r,8as,14br)-7-(cyclopropylmethyl)-5,6,7,8,14,14b-hexahydro-4,8-methano[1]benzofuro[2,3-a]pyrido[4,3-b]carbazole-1,8a(9h)-diol (EJ4) Summary