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2-[[3-(trifluoromethyl)phenyl]amino] benzoic acid (FLF) Summary

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  • 2-[[3-(trifluoromethyl)phenyl]amino] benzoic acid (FLF) Summary
  • Quantum Mechanics
Molecule Trajectories PCA Clusters Dihedrals QM
QUANTUM MECHANICS
ΔG with respect to bioactive conformation
B3LYP level
ΔGdist (kcal/mol) 0.9281
ΔGstrain (kcal/mol) 0.2040
 
M06 level
ΔGdist (kcal/mol) 0.9635
ΔGstrain (kcal/mol) 0.2841
Conformations Table
Cluster RMSd RMSdvsMM ΔG B3LYP ΔG M06
1 1.5977 0.1372 0.0216 0.0284
2 0.1694 0.2024 0.2189 0.3033
3 2.171 0.1838 0 0
4 0.9144 0.2354 0.1770 0.3052
3D View
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Bioactive Conformational Ensemble Energies
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