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4-[5-(4-methylphenyl)-3-(trifluoromethyl)-1h-pyrazol-1-yl]benzenesulfonamide (CEL) Summary

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  • 4-[5-(4-methylphenyl)-3-(trifluoromethyl)-1h-pyrazol-1-yl]benzenesulfonamide (CEL) Summary
  • Quantum Mechanics
Molecule Trajectories PCA Clusters Dihedrals QM
QUANTUM MECHANICS
ΔG with respect to bioactive conformation
B3LYP level
ΔGdist (kcal/mol) -0.016
ΔGstrain (kcal/mol) -0.923
 
M06 level
ΔGdist (kcal/mol) -0.696
ΔGstrain (kcal/mol) -1.770
Conformations Table
Cluster RMSd RMSdvsMM ΔG B3LYP ΔG M06
1 1.1303 0.4051 0.0333 0.0079
2 1.1179 0.4006 0.1024 0.1957
3 0.4593 0.4561 0.0250 0.0271
4 0.7993 0.3774 0.0763 0
5 0.5636 0.3664 0 0.0069
6 0 0.2070
7 0 0.1483
3D View
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Bioactive Conformational Ensemble Energies
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