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Ethyl [(1r,3ar,4ar,6r,8ar,9s,9as)-9-{(e)-2-[5-(3-fluorophenyl)pyridin-2-yl]ethenyl}-1-methyl-3-oxododecahydronaphtho[2,3-c]furan-6-yl]carbamate (VPX) Summary

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  • Ethyl [(1r,3ar,4ar,6r,8ar,9s,9as)-9-{(e)-2-[5-(3-fluorophenyl)pyridin-2-yl]ethenyl}-1-methyl-3-oxododecahydronaphtho[2,3-c]furan-6-yl]carbamate (VPX) Summary
  • Quantum Mechanics
Molecule Trajectories PCA Clusters Dihedrals QM
QUANTUM MECHANICS
ΔG with respect to bioactive conformation
B3LYP level
ΔGdist (kcal/mol) 0.7971
ΔGstrain (kcal/mol) 0.1150
 
M06 level
ΔGdist (kcal/mol) 1.0368
ΔGstrain (kcal/mol) 0.3004
Conformations Table
Cluster RMSd RMSdvsMM ΔG B3LYP ΔG M06
1 1.1644 0.3363 0.0658 0.4179
2 2.1372 0.3596 0.5785 0
3 0.9846 0.4728 0 0.5458
4 2.1259 0.5268 0.7993 0.4388
5 2.2198 0.4763 0.6972 0.4038
6 1.8876 0.6338 0.6645 0.3087
7 1.9515 0.4535 7.4203 6.7524
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Bioactive Conformational Ensemble Energies
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