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6-[hydroxy-(5,5,8,8-tetramethyl-5,6,7,8-tetrahydro-naphtalen-2-yl)-methyl]-naphtalene-2-carboxylic acid (184) Summary

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  • 6-[hydroxy-(5,5,8,8-tetramethyl-5,6,7,8-tetrahydro-naphtalen-2-yl)-methyl]-naphtalene-2-carboxylic acid (184) Summary
  • Quantum Mechanics
Molecule Trajectories PCA Clusters Dihedrals QM
QUANTUM MECHANICS
ΔG with respect to bioactive conformation
B3LYP level
ΔGdist (kcal/mol) 1.0607
ΔGstrain (kcal/mol) 0.0624
 
M06 level
ΔGdist (kcal/mol) 1.2759
ΔGstrain (kcal/mol) 0.6620
Conformations Table
Cluster RMSd RMSdvsMM ΔG B3LYP ΔG M06
1 2.1346 0.2617 0.3530 0.7973
10 0.3591 0.6655 0.0924 0.6052
2 2.0227 0.2782 0 0.3305
3 1.1196 0.3289 0.1138 0.8017
4 1.4771 0.2818 1.5618 2.0619
5 1.6056 0.3985 0.8682 1.7661
6 2.6096 0.2912 0.8960 1.5444
7 1.1997 0.3244 1.1005 1.7556
8 2.3863 0.9479 0.0371 0
9 1.7646 0.1868 0.3573 1.0771
3D View
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Bioactive Conformational Ensemble Energies
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