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N-(2-aminoethyl)-5-(2-{[4-(morpholin-4-yl)pyridin-2-yl]amino}-1,3-thiazol-5-yl)pyridine-3-carboxamide (S25) Summary

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  • N-(2-aminoethyl)-5-(2-{[4-(morpholin-4-yl)pyridin-2-yl]amino}-1,3-thiazol-5-yl)pyridine-3-carboxamide (S25) Summary
  • Quantum Mechanics
Molecule Trajectories PCA Clusters Dihedrals QM
QUANTUM MECHANICS
ΔG with respect to bioactive conformation
B3LYP level
ΔGdist (kcal/mol) 1.2027
ΔGstrain (kcal/mol) 1.1832
 
M06 level
ΔGdist (kcal/mol) 1.6258
ΔGstrain (kcal/mol) 1.6196
Conformations Table
Cluster RMSd RMSdvsMM ΔG B3LYP ΔG M06
1 3.1995 0.7738 4.6959 4.2132
2 2.2034 0.5651 4.8911 4.0887
3 3.1219 1.2736 4.5506 3.9961
4 2.6712 0.5809 5.8357 5.1201
5 2.2532 1.0614 4.7885 4.1956
6 2.6237 0.7952 5.0263 4.4234
7 2.4725 0.7922 2.0395 3.0293
8 2.2376 0.752 0 0
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Bioactive Conformational Ensemble Energies
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