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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) -0.032
ΔGstrain (kcal/mol) -0.966
 
M06 level
ΔGdist (kcal/mol) -0.683
ΔGstrain (kcal/mol) -1.645
Conformations Table
Cluster RMSd RMSdvsMM ΔG B3LYP ΔG M06
1 0.4644 0.3394 0.0261 0.1507
2 0 0 0.1015
3 1.0604 0.573 0.0301 0.1125
4 1.1706 0.6495 0.0135 0.0952
5 1.1992 0.4389 0.0249 0
6 1.1509 0.4121 0.1432
3D View
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Bioactive Conformational Ensemble Energies
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