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7-(1-ethyl-propyl)-7h-pyrrolo-[3,2-f]quinazoline-1,3-diamine (GW3) Summary

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  • 7-(1-ethyl-propyl)-7h-pyrrolo-[3,2-f]quinazoline-1,3-diamine (GW3) Summary
  • Quantum Mechanics
Molecule Trajectories PCA Clusters Dihedrals QM
QUANTUM MECHANICS
ΔG with respect to bioactive conformation
B3LYP level
ΔGdist (kcal/mol) 0.3661
ΔGstrain (kcal/mol) -0.039
 
M06 level
ΔGdist (kcal/mol) 0.2109
ΔGstrain (kcal/mol) 0.0053
Conformations Table
Cluster RMSd RMSdvsMM ΔG B3LYP ΔG M06
1 0.1979 0.1439 0 0
2 0.4833 0.1762 0.6113 1.3487
3 0.4531 0.3161 0.5805 1.4243
4 0.443 0.1928 1.3466 1.4046
5 0.3936 0.1661 1.3543 1.4556
6 0.6588 0.1606 1.7835 1.8605
3D View
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Bioactive Conformational Ensemble Energies
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