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[(3s)-6-({2',6'-dimethyl-4'-[3-(methylsulfonyl)propoxy]biphenyl-3-yl}methoxy)-2,3-dihydro-1-benzofuran-3-yl]acetic acid (2YB) Summary

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  • [(3s)-6-({2',6'-dimethyl-4'-[3-(methylsulfonyl)propoxy]biphenyl-3-yl}methoxy)-2,3-dihydro-1-benzofuran-3-yl]acetic acid (2YB) Summary
  • Quantum Mechanics
Molecule Trajectories PCA Clusters Dihedrals QM
QUANTUM MECHANICS
ΔG with respect to bioactive conformation
B3LYP level
ΔGdist (kcal/mol) 0.8047
ΔGstrain (kcal/mol) 0.3114
 
M06 level
ΔGdist (kcal/mol) 1.2364
ΔGstrain (kcal/mol) 0.7828
Conformations Table
Cluster RMSd RMSdvsMM ΔG B3LYP ΔG M06
1 1.7213 0.4966 1.0692 1.4349
10 2.9653 1.196 0.9430 0
2 1.4196 0.5036 0.5739 1.1757
3 2.0505 0.7903 0.7861 1.2257
4 4.7573 1.0358 0 1.4848
5 2.6725 0.821 2.0395 1.2526
6 2.0917 0.8735 0.8721 0.4297
7 2.8224 0.5483 2.6992 2.6778
8 3.2888 0.879 3.5478 2.0924
9 3.0195 0.6249 2.5552 1.5521
3D View
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Bioactive Conformational Ensemble Energies
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