4-fluoro-n-methyl-n-{1-[4-(1-methyl-1h-pyrazol-5-yl)phthalazin-1-yl]piperidin-4-yl}-2-(trifluoromethyl)benzamide (1KS) Summary

QUANTUM MECHANICS
ΔG with respect to bioactive conformation
B3LYP level
ΔGdist (kcal/mol) 0.4629
ΔGstrain (kcal/mol) 0.4001
 
M06 level
ΔGdist (kcal/mol) 0.4043
ΔGstrain (kcal/mol) 0.2081
Conformations Table
Cluster RMSd RMSdvsMM ΔG B3LYP ΔG M06
1 1.2057 0.3753 7.2195 6.7889
2 1.361 0.6137 0 0
3 1.2588 0.1789 8.8711 7.9358
4 1.6241 0.2913 1.8985 1.2486
5 0.6462 0.5065 1.5631 0.7724
3D View
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Bioactive Conformational Ensemble Energies