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{2-[(2r)-4-[4-(hydroxymethyl)-3-(methylsulfonyl)phenyl]-2-(propan-2-yl)piperazin-1-yl]-4-(trifluoromethyl)pyrimidin-5-yl}methanol (67S) Summary

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  • {2-[(2r)-4-[4-(hydroxymethyl)-3-(methylsulfonyl)phenyl]-2-(propan-2-yl)piperazin-1-yl]-4-(trifluoromethyl)pyrimidin-5-yl}methanol (67S) Summary
  • Quantum Mechanics
Molecule Trajectories PCA Clusters Dihedrals QM
QUANTUM MECHANICS
ΔG with respect to bioactive conformation
B3LYP level
ΔGdist (kcal/mol) 2.1599
ΔGstrain (kcal/mol) 1.7753
 
M06 level
ΔGdist (kcal/mol) 1.2935
ΔGstrain (kcal/mol) 0.6114
Conformations Table
Cluster RMSd RMSdvsMM ΔG B3LYP ΔG M06
1 2.2725 1.2909 0 0
2 2.1575 0.756 3.4615 1.6469
3 1.9595 0.5859 3.4340 1.7316
4 2.4127 0.8061 0.6635 0.1696
5 2.0153 0.9295 0.3761 0.0257
6 2.7848 1.4911 2.3573 1.5581
7 2.2167 0.7842 2.3897 1.7752
8 1.0348 0.744 3.6536 3.3681
9 2.1018 1.0796 2.5216 0.9110
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Bioactive Conformational Ensemble Energies
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