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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) 2.5827
ΔGstrain (kcal/mol) 2.3381
 
M06 level
ΔGdist (kcal/mol) 0.8401
ΔGstrain (kcal/mol) 0.0682
Conformations Table
Cluster RMSd RMSdvsMM ΔG B3LYP ΔG M06
1 1.246 1.2873 0.9609 0.9291
2 1.16 0.332 0 0.6746
3 1.2824 1.4323 1.7087 0.2863
4 1.2257 0.9477 1.5866 0.1359
5 1.2544 0.4653 2.5788 1.1206
6 1.2165 1.0681 1.0929 1.3334
7 1.8058 0.7052 3.6270 0
8 0.9261 0.3921 2.4170 0.4272
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Bioactive Conformational Ensemble Energies
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