CompChem-Database: details for selected entry

DB15841_m1_s0 (12630)

FormulaO5S2
MW144.12
InChIKeyWBZKQQHYRPRKNJ-BOSNYIMFNA-L
Entry_Date2023-09-01
Net_Charge-2
Number_Atoms9
Number_Heavy_Atoms7
Number_Rings0
Number_Bonds8
Rotat_Bonds1
Unbranched_Chain1
Chiral_Centers0
ONatoms5
HB_Donor2
HB_Acceptor5
OpenEye_HB_Donors0
OpenEye_HB_Acceptors5
Lipinski_HB_Donors0
Lipinski_HB_Acceptors5
Lipinski_Violations0
XLogP30
XLogP-4.89
logP0.9574
PSA119.26
MR22.4991
ABS0.56
Solubilityhighly
AggregatorPass
PM7_Heat_of_Formation_kcal_per_mol-159.38666
PM7_Total_Energy_ev-1828.54344
PM7_Electronic_Energy_ev-5725.31074
PM7_Dipole_Debye1.41469
PM7_Point_GroupCs
PM7_HOMO_Energy_ev2.205
PM7_LUMO_Energy_ev9.182
PM7_COSMO_Area_square_ang129.06
PM7_COSMO_Volue_cubic_ang117.88
PM7_Electron_Affinity_ev-9.182
PM7_Ionization_Energy_ev-2.205
PM7_Energy_Gap_ev6.977
PM7_Global_Hardness_ev3.4885
PM7_Global_Softness_ev0.28665615594094884
PM7_Chemical_Potential_ev5.6935
PM7_Electronigativity_ev-5.6935
PM7_Back_Donation_Energy_ev-0.872125
PM7_Electrophilicity_ev4.6461146982943955
OPENEYE_NameBLAH
SMILES[O-]S(=O)S(=O)(=O)[O-]
Canonical_SMILESO[S@](=O)S(=O)(=O)O
InChI1/H2O5S2/c1-6(2)7(3,4)5/h(H,1,2)(H,3,4,5)/p-2/fO5S2/q-2
InChI_3D1S/H2O5S2/c1-6(2)7(3,4)5/h(H,1,2)(H,3,4,5)
AuxInfo1/1/N:1,3,2,4,5,6,7/E:(1,2)(3,4,5)/F:m/E:m/CRV:7.6/rA:7cO-O-OOOSS/rB:;;;;s1d3;s2d4d5s6;/rC:;2,1.7321,0;1.5,-.866,0;2.366,.366,0;.634,1.366,0;1,0,0;1.5,.866,0;
DuplicatesDB15841_m1_s0;DB15842_m3_s0
mol2_Path/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000015750-0000015999/DB15841_m1_s0.mol2
pdbqt_Path/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000015750-0000015999/DB15841_m1_s0.pdbqt
sdf_Path/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000015750-0000015999/DB15841_m1_s0.sdf