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[4r--(1alpha,5alpha,7beta)]-3-[(cycloprophylmethyl)hexahydro-5,6-dihydroxy-2-oxo-4,7-bis(phenylmethyl)-1h-1,3-diazepin]methyl-2-thiazolylbenzamide (846) Summary

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  • [4r--(1alpha,5alpha,7beta)]-3-[(cycloprophylmethyl)hexahydro-5,6-dihydroxy-2-oxo-4,7-bis(phenylmethyl)-1h-1,3-diazepin]methyl-2-thiazolylbenzamide (846) Summary
  • Quantum Mechanics
Molecule Trajectories PCA Clusters Dihedrals QM
QUANTUM MECHANICS
ΔG with respect to bioactive conformation
B3LYP level
ΔGdist (kcal/mol) 2.9785
ΔGstrain (kcal/mol) 2.5582
 
M06 level
ΔGdist (kcal/mol) 3.2194
ΔGstrain (kcal/mol) 3.0110
Conformations Table
Cluster RMSd RMSdvsMM ΔG B3LYP ΔG M06
1 2.7704 0.4605 1.1718 2.5650
2 2.9676 0.3621 0.6581 1.2290
3 2.8862 0.3639 1.3375 2.4784
4 1.2055 0.6144 0.7385 1.8839
5 0.8048 0.6584 0 0.8793
6 2.1883 0.6193 1.0339 0
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Bioactive Conformational Ensemble Energies
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