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2-[4-(4-fluorophenyl)piperazin-1-yl]-6-methylpyrimidin-4(3h)-one (NNF) Summary

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  • 2-[4-(4-fluorophenyl)piperazin-1-yl]-6-methylpyrimidin-4(3h)-one (NNF) Summary
  • Quantum Mechanics
Molecule Trajectories PCA Clusters Dihedrals QM
QUANTUM MECHANICS
ΔG with respect to bioactive conformation
B3LYP level
ΔGdist (kcal/mol) 2.4746
ΔGstrain (kcal/mol) 2.0757
 
M06 level
ΔGdist (kcal/mol) 2.8152
ΔGstrain (kcal/mol) 2.2680
Conformations Table
Cluster RMSd RMSdvsMM ΔGB3LYP ΔGM06
1 0.3204 0.3681 2.0998 2.1682
2 0.4165 0.7226 4.5665 4.6262
3 0.7527 1.0131 2.0011 2.0498
4 0.7717 0.5381 0 0.1010
5 1.1217 1.0007 2.1661 1.8150
6 0.5111 0.8053 0.1316 0.3305
7 0.3355 0.5489 1.5621 0
3D View
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Bioactive Conformational Ensemble Energies
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