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N-cyclopropyl-3-[1-(2,4-difluorophenyl)-7-methyl-6-oxo-6,7-dihydro-1h-pyrazolo[3,4-b]pyridin-5-yl]-4-methylbenzamide (LHJ) Summary

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  • N-cyclopropyl-3-[1-(2,4-difluorophenyl)-7-methyl-6-oxo-6,7-dihydro-1h-pyrazolo[3,4-b]pyridin-5-yl]-4-methylbenzamide (LHJ) Summary
  • Quantum Mechanics
Molecule Trajectories PCA Clusters Dihedrals QM
QUANTUM MECHANICS
ΔG with respect to bioactive conformation
B3LYP level
ΔGdist (kcal/mol) 0.9407
ΔGstrain (kcal/mol) 0.2270
 
M06 level
ΔGdist (kcal/mol) 0.9321
ΔGstrain (kcal/mol) 0.1880
Conformations Table
Cluster RMSd RMSdvsMM ΔG B3LYP ΔG M06
1 0.48 0.4015 0 0
2 0.6832 0.438 1.2793 1.1071
3 0.4899 0.3538 0.3490 0.2632
4 0.9951 0.3691 0.5544 0.4679
5 1.076 0.5699 0.0257 0.0795
6 0.963 0.3594 0.6779 0.5576
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Bioactive Conformational Ensemble Energies
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