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3-chloro-n-[4-chloro-2-[[(4-chlorophenyl)amino]carbonyl]phenyl]-4-[(4-methyl-1-piperazinyl)methyl]-2-thiophenecarboxamide (XLC) Summary

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  • 3-chloro-n-[4-chloro-2-[[(4-chlorophenyl)amino]carbonyl]phenyl]-4-[(4-methyl-1-piperazinyl)methyl]-2-thiophenecarboxamide (XLC) Summary
  • Quantum Mechanics
Molecule Trajectories PCA Clusters Dihedrals QM
QUANTUM MECHANICS
ΔG with respect to bioactive conformation
B3LYP level
ΔGdist (kcal/mol) 1.7791
ΔGstrain (kcal/mol) 1.2881
 
M06 level
ΔGdist (kcal/mol) 0.6972
ΔGstrain (kcal/mol) 0.2159
Conformations Table
Cluster RMSd RMSdvsMM ΔG B3LYP ΔG M06
1 2.2747 1.6016 0.6846 0.5166
2 1.7187 0.942 0.2446 0.6197
3 1.2333 0.9054 3.4322 2.0441
4 0.5985 0.4948 0 0
5 1.9246 0.902 0.7215 1.2984
6 2.3851 1.0834 3.8957 1.8049
7 2.7528 0.6589 3.6631 1.2130
8 1.2006 0.8202 2.5853 1.0650
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Bioactive Conformational Ensemble Energies
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