Ibuprofen (IBP) Summary

QUANTUM MECHANICS

Energies
Distances

ΔG with respect to bioactive conformation

B3LYP level
ΔG_dist (kcal/mol)	1.1387
ΔG_strain (kcal/mol)	0.0487

M06 level
ΔG_dist (kcal/mol)	1.0641
ΔG_strain (kcal/mol)	-0.052

Conformations Table

	Cluster	RMSd	RMSdvsMM	ΔG _B3LYP	ΔG _M06
	1	0.4543	0.2166	0.0656	0.2403
	2	1.1281	0.3193	0.0309	0.0574
	3	1.4174	0.1287	0	0.0557
	4	1.2936	0.2095	0.0299	0.0831
	5	0.4824	0.1843	0.0091	0.0341
	6	0.5174	0.2994	0.0038	0
	7	1.2573	0.1591	1.0439	0.4696
	8	0.7354	0.1735	1.0073	0.5502
	9	1.3843	0.2154	1.0377	0.4750

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Bioactive Conformational Ensemble Energies

CL vs CL

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Cluster 1 Cluster 2