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1,3-bis-(4-methoxy-benzenesulfonyl)-5,5-dimethyl-hexahydro-pyrimidine-2-carboxylic acid hydroxyamide (N25) Summary

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  • 1,3-bis-(4-methoxy-benzenesulfonyl)-5,5-dimethyl-hexahydro-pyrimidine-2-carboxylic acid hydroxyamide (N25) Summary
  • Quantum Mechanics
Molecule Trajectories PCA Clusters Dihedrals QM
QUANTUM MECHANICS
ΔG with respect to bioactive conformation
B3LYP level
ΔGdist (kcal/mol) 1.0667
ΔGstrain (kcal/mol) 0.2676
 
M06 level
ΔGdist (kcal/mol) -1.847
ΔGstrain (kcal/mol) -2.736
Conformations Table
Cluster RMSd RMSdvsMM ΔG B3LYP ΔG M06
1 3.2245 0.7172 0 0
2 3.2543 0.5257 0.0955 0.1186
3 3.2817 2.3443 0.1976 0.3642
4 3.2632 1.8972 0.4415 0.8897
5 3.0271 1.8335 0.7294 0.1427
6 3.1176 2.7924 0.8090 0.4339
7 3.0627 2.7671 0.7825 0.2654
8 3.218 1.698 8.8330 5.6425
3D View
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Bioactive Conformational Ensemble Energies
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