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N-[1-(4-bromophenyl)ethyl]-5-fluoro salicylamide(BFS) Summary

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Molecule Trajectories PCA Clusters Dihedrals QM
QUANTUM MECHANICS
ΔG with respect to bioactive conformation
B3LYP level
ΔGdist (kcal/mol) 0
ΔGstrain (kcal/mol) 0
 
M06 level
ΔGdist (kcal/mol) -1.738
ΔGstrain (kcal/mol) -1.778
Conformations Table
Cluster RMSd RMSdvsMM ΔG B3LYP ΔG M06
1 2.1012
2 3.2102
3 0
4 1.9651
3D View
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Bioactive Conformational Ensemble Energies
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