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3-(4-methoxyphenyl)-5-({[4-(4-methoxyphenyl)-5-methyl-4h-1,2,4-triazol-3-yl]sulfanyl}methyl)-1,2,4-oxadiazole (34M) Summary

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  • 3-(4-methoxyphenyl)-5-({[4-(4-methoxyphenyl)-5-methyl-4h-1,2,4-triazol-3-yl]sulfanyl}methyl)-1,2,4-oxadiazole (34M) Summary
  • Quantum Mechanics
Molecule Trajectories PCA Clusters Dihedrals QM
QUANTUM MECHANICS
ΔG with respect to bioactive conformation
B3LYP level
ΔGdist (kcal/mol) 1.8069
ΔGstrain (kcal/mol) 0.8031
 
M06 level
ΔGdist (kcal/mol) 2.3388
ΔGstrain (kcal/mol) 1.8736
Conformations Table
Cluster RMSd RMSdvsMM ΔG B3LYP ΔG M06
1 1.265 0.3708 0.0340 1.4465
2 1.5577 0.5923 0.8354 1.8979
3 1.5292 0.6976 0.0128 1.5387
4 1.5898 0.2397 1.0936 2.6263
5 1.6626 1.2741 0.4264 1.6104
6 2.1107 1.2115 0.3295 0.1566
7 2.561 0.59 0 1.2717
8 0.5684 0.5825 0.9679 2.0859
9 2.4992 0.4839 0.0839 0
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Bioactive Conformational Ensemble Energies
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