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3-[(2s)-2-{[(4-methylphenyl)sulfonyl]amino}-3-oxo-3-piperidin-1-ylpropyl]benzenecarboximidamide (0ZG) Summary

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  • 3-[(2s)-2-{[(4-methylphenyl)sulfonyl]amino}-3-oxo-3-piperidin-1-ylpropyl]benzenecarboximidamide (0ZG) Summary
  • Quantum Mechanics
Molecule Trajectories PCA Clusters Dihedrals QM
QUANTUM MECHANICS
ΔG with respect to bioactive conformation
B3LYP level
ΔGdist (kcal/mol) 0.5254
ΔGstrain (kcal/mol) -0.292
 
M06 level
ΔGdist (kcal/mol) -0.022
ΔGstrain (kcal/mol) -0.498
Conformations Table
Cluster RMSd RMSdvsMM ΔG B3LYP ΔG M06
1 3.2633 0.7709 1.1204 1.5393
2 2.6076 0.7356 1.3417 2.5621
3 2.4872 0.7805 0.6197 2.2457
4 3.2645 1.5533 0.9987 1.1667
5 1.9392 0.6002 3.7646 3.5368
6 1.1893 1.1487 0.1965 0.1628
7 2.4862 1.0232 0.2876 3.3701
8 3.2857 0.4362 0.0933 0
9 2.5302 1.152 0 0.8997
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Bioactive Conformational Ensemble Energies
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