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

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  • N4-(7-chloro-quinolin-4-yl)-n1,n1-diethyl-pentane-1,4-diamine (CLQ) Summary
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Molecule Trajectories PCA Clusters Dihedrals QM
QUANTUM MECHANICS
ΔG with respect to bioactive conformation
B3LYP level
ΔGdist (kcal/mol) 3.5889
ΔGstrain (kcal/mol) 3.1219
 
M06 level
ΔGdist (kcal/mol) 2.7603
ΔGstrain (kcal/mol) 1.9779
Conformations Table
Cluster RMSd RMSdvsMM ΔG B3LYP ΔG M06
1 2.0434 0.2091 0.9380 0.3241
2 1.6513 0.4148 0 0.2599
3 2.3493 0.6526 1.5978 0.3564
4 2.0997 1.0928 1.7277 0
5 1.8253 0.394 0.7613 0.9165
6 0.9525 0.5235 0.5796 0.6558
7 1.6444 0.7734 0.8926 0.4942
3D View
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Bioactive Conformational Ensemble Energies
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