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4-(3,3-diphenylpropylamino)cinnoline-3-carbonitrile (MQ0) Summary

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  • 4-(3,3-diphenylpropylamino)cinnoline-3-carbonitrile (MQ0) Summary
  • Quantum Mechanics
Molecule Trajectories PCA Clusters Dihedrals QM
QUANTUM MECHANICS
ΔG with respect to bioactive conformation
B3LYP level
ΔGdist (kcal/mol) 1.9024
ΔGstrain (kcal/mol) 1.0785
 
M06 level
ΔGdist (kcal/mol) -0.851
ΔGstrain (kcal/mol) -1.660
Conformations Table
Cluster RMSd RMSdvsMM ΔG B3LYP ΔG M06
1 2.4838 1.356 0.4502 0.0919
2 2.7433 0.7546 0.4957 1.0350
3 2.4237 1.3342 0.0699 0.2013
4 1.6669 0.7837 0.6007 1.3281
5 1.7844 0.7728 0.3784 0.2838
6 1.8403 0.9683 0 0
7 2.2247 1.1984 0.6377 0.4648
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Bioactive Conformational Ensemble Energies
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