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N~3~-cyclopropyl-n~4~'-(cyclopropylmethyl)-6-methylbiphenyl-3,4'-dicarboxamide(GK5) Summary

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  • N~3~-cyclopropyl-n~4~'-(cyclopropylmethyl)-6-methylbiphenyl-3,4'-dicarboxamide(GK5) Summary
  • Quantum Mechanics
Molecule Trajectories PCA Clusters Dihedrals QM
QUANTUM MECHANICS
ΔG with respect to bioactive conformation
B3LYP level
ΔGdist (kcal/mol) 1.0532
ΔGstrain (kcal/mol) -0.011
 
M06 level
ΔGdist (kcal/mol) 1.3226
ΔGstrain (kcal/mol) 0.2861
Conformations Table
Cluster RMSd RMSdvsMM ΔG B3LYP ΔG M06
1 0.7233 0.6663 0.1314 0.1595
2 1.4612 0.5287 0.0406 0
3 1.3333 0.7072 0.5414 1.1733
4 1.3783 0.3973 0.2343 0.2621
5 1.6922 0.6449 0.1397 0.0608
6 1.069 0.5468 0.0445 0.1989
7 1.7114 0.4501 0 0.0820
8 1.1738 0.5752 0.4892 0.4298
9 1.6371 0.4786 1.5416 0.8428
3D View
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Bioactive Conformational Ensemble Energies
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