4-[4-(4-chloro-phenoxy)-benzenesulfonylmethyl]-tetrahydro-pyran-4-carboxylic acid hydroxyamide (RS1) Summary

QUANTUM MECHANICS
ΔG with respect to bioactive conformation
B3LYP level
ΔGdist (kcal/mol) 1.9186
ΔGstrain (kcal/mol) 1.3294
 
M06 level
ΔGdist (kcal/mol) 1.2315
ΔGstrain (kcal/mol) 0.5995
Conformations Table
Cluster RMSd RMSdvsMM ΔG B3LYP ΔG M06
1 2.2699 0.5185 1.6125 2.3450
2 2.1396 0.4401 0 0.7927
3 2.177 0.4066 0.3275 1.2586
4 1.8544 0.3609 0.2908 0.9841
5 1.6353 0.4151 1.4994 0.6645
6 1.7942 0.501 1.2160 0
7 1.2927 0.5112 0.8352 0.0051
3D View
Actions
Bioactive Conformational Ensemble Energies