CompChem-Database: details for selected entry

DB15967_s0 (12686)

FormulaC3H8O3S3
MW188.27
InChIKeyJLVSRWOIZZXQAD-JLSKMEETNA-N
Entry_Date2023-09-01
Net_Charge0
Number_Atoms17
Number_Heavy_Atoms9
Number_Rings0
Number_Bonds16
Rotat_Bonds6
Unbranched_Chain2
Chiral_Centers1
ONatoms3
HB_Donor1
HB_Acceptor3
OpenEye_HB_Donors3
OpenEye_HB_Acceptors2
Lipinski_HB_Donors1
Lipinski_HB_Acceptors3
Lipinski_Violations0
XLogP30
XLogP-0.59
logP1.1832
PSA140.35
MR42.9288
ABS0.55
Solubilityhighly
AggregatorPass
PM7_Heat_of_Formation_kcal_per_mol-125.70298
PM7_Total_Energy_ev-1892.96984
PM7_Electronic_Energy_ev-8483.29414
PM7_Dipole_Debye3.68427
PM7_Point_GroupC1
PM7_HOMO_Energy_ev-9.026
PM7_LUMO_Energy_ev-0.608
PM7_COSMO_Area_square_ang185.07
PM7_COSMO_Volue_cubic_ang193.49
PM7_Electron_Affinity_ev0.608
PM7_Ionization_Energy_ev9.026
PM7_Energy_Gap_ev8.418
PM7_Global_Hardness_ev4.209
PM7_Global_Softness_ev0.23758612497030174
PM7_Chemical_Potential_ev-4.817
PM7_Electronigativity_ev4.817
PM7_Back_Donation_Energy_ev-1.05225
PM7_Electrophilicity_ev2.7564135186505108
OPENEYE_Name(2~{R})-2,3-bis(sulfanyl)propane-1-sulfonic acid
SMILESC(C(CS(=O)(=O)O)S)S
Canonical_SMILESSC[C@H](CS(=O)(=O)O)S
InChI1/C3H8O3S3/c4-9(5,6)2-3(8)1-7/h3,7-8H,1-2H2,(H,4,5,6)/f/h4H
InChI_3D1S/C3H8O3S3/c4-9(5,6)2-3(8)1-7/h3,7-8H,1-2H2,(H,4,5,6)/t3-/m1/s1
AuxInfo1/1/N:1,2,3,4,5,6,7,8,9/E:(4,5,6)/F:1,2,3,6,4,5,7,8,9/E:(5,6)/CRV:9.6/rA:17cCCCOOOSSSHHHHHHHH/rB:;s1s2;;;;s1;s3;s2d4d5s6;s1;s1;s2;s2;s3;s6;s7;s8;/rC:;2,0,0;1,0,0;3,1,0;3,-1,0;4,0,0;-1,0,0;1,1,0;3,0,0;0,-.5,0;0,.5,0;2,.5,0;2,-.5,0;1,-.5,0;4.25,.433,0;-1.25,-.433,0;.567,1.25,0;
DuplicatesDB15967_s0
mol2_Path/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000015750-0000015999/DB15967_s0.mol2
pdbqt_Path/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000015750-0000015999/DB15967_s0.pdbqt
sdf_Path/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000015750-0000015999/DB15967_s0.sdf