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R-3-fluoro-4-[2-hydroxy-2-(5,5,8,8-tetramethyl-5,6,7,8,-tetrahydro-naphtalen-2-yl)-acetylamino]-benzoic acid (394) Summary

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  • R-3-fluoro-4-[2-hydroxy-2-(5,5,8,8-tetramethyl-5,6,7,8,-tetrahydro-naphtalen-2-yl)-acetylamino]-benzoic acid (394) Summary
  • Quantum Mechanics
Molecule Trajectories PCA Clusters Dihedrals QM
QUANTUM MECHANICS
ΔG with respect to bioactive conformation
B3LYP level
ΔGdist (kcal/mol) 3.6665
ΔGstrain (kcal/mol) 2.9623
 
M06 level
ΔGdist (kcal/mol) 2.8588
ΔGstrain (kcal/mol) 2.1829
Conformations Table
Cluster RMSd RMSdvsMM ΔG B3LYP ΔG M06
1 2.2316 0.465 6.1099 4.4942
2 1.6355 0.4897 0.0448 0.0715
3 2.4228 0.5592 2.2452 1.4303
4 2.2716 0.7798 0.2209 0.2505
5 1.5122 1.0648 0 0
6 2.1085 0.6102 0.2852 0.5007
7 1.7515 0.2746 2.1549 1.6317
8 2.0049 0.6531 3.6634 2.9056
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Bioactive Conformational Ensemble Energies
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