CompChem-Database: details for selected entry

DB13743_m3 (11526)

FormulaO3S2
MW112.12
InChIKeyDHCDFWKWKRSZHF-FBZCRDCBNA-L
Entry_Date2023-09-01
Net_Charge-2
Number_Atoms7
Number_Heavy_Atoms5
Number_Rings0
Number_Bonds6
Rotat_Bonds2
Unbranched_Chain1
Chiral_Centers0
ONatoms3
HB_Donor1
HB_Acceptor3
OpenEye_HB_Donors0
OpenEye_HB_Acceptors3
Lipinski_HB_Donors0
Lipinski_HB_Acceptors3
Lipinski_Violations0
XLogP30
XLogP-1.65
logP0.7998
PSA101.55
MR20.5788
ABS0.85
Solubilityhighly
AggregatorPass
PM7_Heat_of_Formation_kcal_per_mol-100.44618
PM7_Total_Energy_ev-1238.97996
PM7_Electronic_Energy_ev-3359.34038
PM7_Dipole_Debye4.33468
PM7_Point_GroupC3v
PM7_HOMO_Energy_ev1.096
PM7_LUMO_Energy_ev9.772
PM7_COSMO_Area_square_ang109.08
PM7_COSMO_Volue_cubic_ang95.63
PM7_Electron_Affinity_ev-9.772
PM7_Ionization_Energy_ev-1.096
PM7_Energy_Gap_ev8.676
PM7_Global_Hardness_ev4.338
PM7_Global_Softness_ev0.23052097740894423
PM7_Chemical_Potential_ev5.434
PM7_Electronigativity_ev-5.434
PM7_Back_Donation_Energy_ev-1.0845
PM7_Electrophilicity_ev3.4034527431996313
OPENEYE_NameBLAH
SMILES[O-]S(=O)(=O)[S-]
Canonical_SMILESOS(=O)(=O)S
InChI1/H2O3S2/c1-5(2,3)4/h(H2,1,2,3,4)/p-2/fO3S2/q-2
InChI_3D1S/H2O3S2/c1-5(2,3)4/h(H2,1,2,3,4)
AuxInfo1/1/N:1,2,3,4,5/E:(1,2,3)/F:m/E:m/CRV:5.6/rA:5nO-OOS-S/rB:;;;s1d2d3s4;/rC:;1,1,0;1,-1,0;2,0,0;1,0,0;
DuplicatesDB13743_m3;DB13743_m4
mol2_Path/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013500-0000013749/DB13743_m3.mol2
pdbqt_Path/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013500-0000013749/DB13743_m3.pdbqt
sdf_Path/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013500-0000013749/DB13743_m3.sdf