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2-(3'-methoxyphenyl) benzimidazole-4-carboxamide (BZC) Summary

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  • 2-(3'-methoxyphenyl) benzimidazole-4-carboxamide (BZC) Summary
  • Quantum Mechanics
Molecule Trajectories PCA Clusters Dihedrals QM
QUANTUM MECHANICS
ΔG with respect to bioactive conformation
B3LYP level
ΔGdist (kcal/mol) 0.6825
ΔGstrain (kcal/mol) -0.006
 
M06 level
ΔGdist (kcal/mol) 0.6024
ΔGstrain (kcal/mol) -0.008
Conformations Table
Cluster RMSd RMSdvsMM ΔG B3LYP ΔG M06
1 0.9509 0.2709 0.1499 0.1534
2 0.7101 0.2163 0 0
3 1.5619 0.243 0.1773 0.3705
4 1.7574 0.3591 0.2260 0.4091
3D View
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Bioactive Conformational Ensemble Energies
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