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{3-[(4-amino-benzenesulfonyl)-isobutyl-amino]-1-benzyl-2-hydroxy-propyl}-carbamic acid tetrahydro-furan-3-yl ester (478) Summary

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  • {3-[(4-amino-benzenesulfonyl)-isobutyl-amino]-1-benzyl-2-hydroxy-propyl}-carbamic acid tetrahydro-furan-3-yl ester (478) Summary
  • Quantum Mechanics
Molecule Trajectories PCA Clusters Dihedrals QM
QUANTUM MECHANICS
ΔG with respect to bioactive conformation
B3LYP level
ΔGdist (kcal/mol) 2.5277
ΔGstrain (kcal/mol) 2.2883
 
M06 level
ΔGdist (kcal/mol) 2.4202
ΔGstrain (kcal/mol) 1.6802
Conformations Table
Cluster RMSd RMSdvsMM ΔG B3LYP ΔG M06
1 2.6488 0.994 1.4243 3.3023
10 2.6147 0.7492 2.8615 0.7070
2 2.4051 0.6394 0 0.0469
3 3.3034 1.3699 1.4541 1.8981
4 3.755 0.6642 1.3782 0.2238
5 3.9821 0.4898 2.3144 1.2208
6 3.0872 0.7719 4.6832 4.1042
7 2.2978 0.6194 1.0094 0.6858
8 2.8039 0.5308 2.6555 0
9 3.9304 0.6222 3.4154 1.4245
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Bioactive Conformational Ensemble Energies
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