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N-{3-methyl-5-[2-(pyridin-4-ylamino)-ethoxy]-phenyl}-benzenesulfonamide (I48) Summary

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  • N-{3-methyl-5-[2-(pyridin-4-ylamino)-ethoxy]-phenyl}-benzenesulfonamide (I48) Summary
  • Quantum Mechanics
Molecule Trajectories PCA Clusters Dihedrals QM
QUANTUM MECHANICS
ΔG with respect to bioactive conformation
B3LYP level
ΔGdist (kcal/mol) 2.1994
ΔGstrain (kcal/mol) 1.7466
 
M06 level
ΔGdist (kcal/mol) 2.9033
ΔGstrain (kcal/mol) 2.4401
Conformations Table
Cluster RMSd RMSdvsMM ΔG B3LYP ΔG M06
1 1.1619 1.1122 1.2867 1.0903
2 1.3867 1.6477 0 0
3 1.8661 0.7661 0.2433 0.4025
4 1.5327 0.8107 0.9357 1.0983
5 2.3753 1.8906 1.3477 1.6602
6 2.8205 1.176 1.8573 0.7399
7 1.9778 0.3189 2.4607 4.0496
8 2.5838 0.9991 3.3844 2.4494
9 1.867 1.0381 5.2306 5.9002
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Bioactive Conformational Ensemble Energies
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