N4-(7-chloro-quinolin-4-yl)-n1,n1-diethyl-pentane-1,4-diamine (CLQ) Summary

CLUSTERS

Clusters summary

Clustering method	gromos
Clustering metric	RSMd_i
Initial clustering cutoff (nm)	0.05
Final clustering cutoff (nm)	0.105
Number of clusters	22
Number of clusters representing 95%	7

Cluster Population

Clusters Convergence

ΔG WITH RESPECT TO BIOACTIVE CONFORMATION

ΔG_dist (kcal/mol)	1.8973
ΔG_strain (kcal/mol)	1.0397

Conformations Table

ClNum	ClPop	ΔG _Cl-Cl	RMSd Exp
1	2350	0	2.0274
2	1873	0.1343	1.9248
3	1805	0.1562	2.8838
4	1505	0.2638	3.0059
5	1371	0.3191	2.1087
6	406	1.0397	1.1846
7	193	1.4801	1.2942

3D View