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7-(1,1-dioxo-1h-benzo[d]isothiazol-3-yloxymethyl)-2-(oxalyl-amino)-4,7-dihydro-5h-thieno[2,3-c]pyran-3-carboxylic acid (DBD) Summary

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  • 7-(1,1-dioxo-1h-benzo[d]isothiazol-3-yloxymethyl)-2-(oxalyl-amino)-4,7-dihydro-5h-thieno[2,3-c]pyran-3-carboxylic acid (DBD) Summary
  • Quantum Mechanics
Molecule Trajectories PCA Clusters Dihedrals QM
QUANTUM MECHANICS
ΔG with respect to bioactive conformation
B3LYP level
ΔGdist (kcal/mol) 1.2697
ΔGstrain (kcal/mol) 0.6564
 
M06 level
ΔGdist (kcal/mol) 2.4805
ΔGstrain (kcal/mol) 2.0027
Conformations Table
Cluster RMSd RMSdvsMM ΔG B3LYP ΔG M06
1 2.4902 1.7662 0.7861 0.7496
2 2.4524 1.26 1.0427 0.3198
3 1.2368 0.3356 0 1.4860
4 2.2087 1.0175 0.1361 0
5 2.1842 1.4014 0.7892 0.7634
6 1.9308 0.8671 0.6714 2.3433
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Bioactive Conformational Ensemble Energies
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