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2,4-thiazolidiinedione, 5-[[4-[2-(methyl-2-pyridinylamino)ethoxy]phenyl]methyl]-(9cl) (BRL) Summary

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  • 2,4-thiazolidiinedione, 5-[[4-[2-(methyl-2-pyridinylamino)ethoxy]phenyl]methyl]-(9cl) (BRL) Summary
  • Quantum Mechanics
Molecule Trajectories PCA Clusters Dihedrals QM
QUANTUM MECHANICS
ΔG with respect to bioactive conformation
B3LYP level
ΔGdist (kcal/mol) 1.91
ΔGstrain (kcal/mol) 0.06
 
M06 level
ΔGdist (kcal/mol) 2.91
ΔGstrain (kcal/mol) 2.80
Conformations Table
Cluster RMSd RMSdvsMM ΔG B3LYP ΔG M06
1 1.4806 0.7573 0.9606 3.1137
10 1.9979 0.5973 0.8054 3.2316
2 2.4311 0.8089 0 3.0973
3 2.4168 0.8789 1.3165 3.4733
4 2.1281 0.9959 2.2355 3.9836
5 2.1365 0.3622 1.3803 0
6 2.6145 0.4655 0.4397 3.4499
7 2.3415 0.7474 0.4786 1.2776
8 1.8909 0.9477 1.3293 2.0303
9 1.2301 0.872 1.1885 2.0795
3D View
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Bioactive Conformational Ensemble Energies
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