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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) 0.7641
ΔGstrain (kcal/mol) 0.1796
 
M06 level
ΔGdist (kcal/mol) 0.8373
ΔGstrain (kcal/mol) 0.2714
Conformations Table
Cluster RMSd RMSdvsMM ΔG B3LYP ΔG M06
1 0.7531 0.2342 0.2230 0.2948
2 1.7912 0.2025 0 0.0045
3 0.9211 0.2556 0.0018 0
3D View
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Bioactive Conformational Ensemble Energies
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