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1-benzyl-4-[(5,6-dimethoxy-1-indanon-2-yl)methyl]piperidine (E20) Summary

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  • 1-benzyl-4-[(5,6-dimethoxy-1-indanon-2-yl)methyl]piperidine (E20) Summary
  • Quantum Mechanics
Molecule Trajectories PCA Clusters Dihedrals QM
QUANTUM MECHANICS
ΔG with respect to bioactive conformation
B3LYP level
ΔGdist (kcal/mol) 5.4445
ΔGstrain (kcal/mol) 5.2166
 
M06 level
ΔGdist (kcal/mol) 5.0632
ΔGstrain (kcal/mol) 4.7437
Conformations Table
Cluster RMSd RMSdvsMM ΔG B3LYP ΔG M06
1 0.8916 0.3711 0 0
2 1.4581 0.1837 0.6661 0.6531
3 1.7707 0.5225 6.7486 7.0367
4 0.8682 0.7082 3.2270 3.2683
5 2.0936 0.2947 3.9541 4.0741
6 1.6188 0.3062 2.0889 1.7345
7 1.625 0.5377 1.3124 0.6684
8 0.6043 0.3788 4.6316 4.2856
9 1.5745 0.4277 4.7479 4.3787
3D View
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Bioactive Conformational Ensemble Energies
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