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1,3-diphenyl-1-propyl-1-(3,3-dimethyl-1,2-dioxypentyl)-2-piperidine carboxylate (SB3) Summary

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  • 1,3-diphenyl-1-propyl-1-(3,3-dimethyl-1,2-dioxypentyl)-2-piperidine carboxylate (SB3) Summary
  • Quantum Mechanics
Molecule Trajectories PCA Clusters Dihedrals QM
QUANTUM MECHANICS
ΔG with respect to bioactive conformation
B3LYP level
ΔGdist (kcal/mol) 2.3335
ΔGstrain (kcal/mol) 1.8480
 
M06 level
ΔGdist (kcal/mol) 1.8924
ΔGstrain (kcal/mol) 1.1563
Conformations Table
Cluster RMSd RMSdvsMM ΔG B3LYP ΔG M06
1 2.782 1.3313 0.5038 0.3438
2 1.1543 0.6173 1.8670 2.6141
3 2.0786 0.4643 0 0.1164
4 1.9544 0.4536 2.5377 1.2501
5 3.0975 0.5896 0.4742 2.1869
6 1.2987 1.247 1.4623 0
7 1.9929 0.2848 0.9735 0.1173
8 3.3923 0.7789 1.6705 1.3241
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Bioactive Conformational Ensemble Energies
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