N-(2-aminoethyl)-5-chloroisoquinoline-8-sulfonamide (CKI) Summary

Clusters summary
Clustering method gromos
Clustering metric RSMdi
Initial clustering cutoff (nm) 0.05
Final clustering cutoff (nm) 0.06
Number of clusters 37
Number of clusters representing 95% 7
Cluster Population
Clusters Convergence
ΔG WITH RESPECT TO BIOACTIVE CONFORMATION
ΔGdist (kcal/mol) 0.7925
ΔGstrain (kcal/mol) 0
Conformations Table
ClNum ClPop ΔG Cl-Cl RMSd Exp
1 2623 0 0.8407
2 2172 0.1117 2.0888
3 1730 0.2464 1.0325
4 1230 0.4484 1.873
5 833 0.6792 1.7931
6 423 1.0805 1.0305
7 390 1.1286 1.0987
Negative probe (charge -1)
Neutral probe (charge 0)
Positive probe (charge +1)
Negative probe (charge -1)
Neutral probe (charge 0)
Positive probe (charge +1)