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Thieno[3,2-b]pyridine-2-sulfonic acid [1-(1-amino-isoquinolin-7-ylmethyl)-2-oxo-pyrroldin-3-yl]-amide (815) Summary

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  • Thieno[3,2-b]pyridine-2-sulfonic acid [1-(1-amino-isoquinolin-7-ylmethyl)-2-oxo-pyrroldin-3-yl]-amide (815) Summary
  • Quantum Mechanics
Molecule Trajectories PCA Clusters Dihedrals QM
QUANTUM MECHANICS
ΔG with respect to bioactive conformation
B3LYP level
ΔGdist (kcal/mol) 0.6499
ΔGstrain (kcal/mol) 0.4003
 
M06 level
ΔGdist (kcal/mol) -1.166
ΔGstrain (kcal/mol) -1.898
Conformations Table
Cluster RMSd RMSdvsMM ΔG B3LYP ΔG M06
1 2.713 0.5522 1.9116 0.5791
2 2.8317 0.5357 1.2276 0.2501
3 1.6738 0.5299 1.2404 0.9961
4 2.5024 0.402 0 0
5 2.095 0.5991 1.2698 1.0738
6 2.3405 1.1049 2.7134 0.1629
7 2.6895 2.0075 1.7388 1.2181
8 0.5939 1.0649 1.7159 1.0308
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Bioactive Conformational Ensemble Energies
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