CHEMBL100206 (227) |
Formula | C13H10O4S |
MW | 262.28 |
InChIKey | FSELXDDMIGSPLC-YAQRNVERNA-N |
Entry_Date | 2023-09-01 |
Net_Charge | 0 |
Number_Atoms | 28 |
Number_Heavy_Atoms | 18 |
Number_Rings | 2 |
Number_Bonds | 29 |
Rotat_Bonds | 5 |
Unbranched_Chain | 3 |
Chiral_Centers | 0 |
ONatoms | 4 |
HB_Donor | 1 |
HB_Acceptor | 4 |
OpenEye_HB_Donors | 1 |
OpenEye_HB_Acceptors | 3 |
Lipinski_HB_Donors | 1 |
Lipinski_HB_Acceptors | 4 |
Lipinski_Violations | 0 |
XLogP3 | 0 |
XLogP | 1.15 |
logP | 2.1574 |
PSA | 96.74 |
MR | 68.0268 |
ABS | 0.55 |
Solubility | moderately |
Aggregator | Pass |
PM7_Heat_of_Formation_kcal_per_mol | -109.31172 |
PM7_Total_Energy_ev | -3089.2156 |
PM7_Electronic_Energy_ev | -18158.94311 |
PM7_Dipole_Debye | 1.45802 |
PM7_Point_Group | C1 |
PM7_HOMO_Energy_ev | -8.977 |
PM7_LUMO_Energy_ev | -2.066 |
PM7_COSMO_Area_square_ang | 269.45 |
PM7_COSMO_Volue_cubic_ang | 288.29 |
PM7_Electron_Affinity_ev | 2.066 |
PM7_Ionization_Energy_ev | 8.977 |
PM7_Energy_Gap_ev | 6.911 |
PM7_Global_Hardness_ev | 3.4555 |
PM7_Global_Softness_ev | 0.2893937201562726 |
PM7_Chemical_Potential_ev | -5.5215 |
PM7_Electronigativity_ev | 5.5215 |
PM7_Back_Donation_Energy_ev | -0.863875 |
PM7_Electrophilicity_ev | 4.411367710895673 |
OPENEYE_Name | 3-[(1,4-dioxo-2-naphthyl)sulfanyl]propanoic acid |
SMILES | c1ccc2c(c1)C(=O)C=C(C2=O)SCCC(=O)O |
Canonical_SMILES | OC(=O)CCSC1=CC(=O)c2c(C1=O)cccc2 |
InChI | 1/C13H10O4S/c14-10-7-11(18-6-5-12(15)16)13(17)9-4-2-1-3-8(9)10/h1-4,7H,5-6H2,(H,15,16)/f/h15H |
InChI_3D | 1S/C13H10O4S/c14-10-7-11(18-6-5-12(15)16)13(17)9-4-2-1-3-8(9)10/h1-4,7H,5-6H2,(H,15,16) |
AuxInfo | 1/1/N:1,2,3,4,12,13,7,5,6,8,10,11,9,14,16,17,15,18/E:(15,16)/F:1,2,3,4,12,13,7,5,6,8,10,11,9,14,17,16,15,18/rA:28nCCCCCCCCCCCCCOOOOSHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;s5s7;s6;d7s9;;s11;s12;d8;d9;d11;s11;s10s13;s1;s2;s3;s4;s7;s12;s12;s13;s13;s17;/rC:;0,1.0057,0;.8679,-.4978,0;.8679,1.5135,0;1.7371,0,0;1.7358,1.0057,0;3.4748,.0022,0;2.6038,-.4989,0;2.6012,1.5124,0;3.4735,1.0079,0;4.3386,4.5081,0;4.3389,3.5081,0;4.3391,2.5081,0;2.6037,-1.4989,0;2.5985,2.5124,0;5.2045,5.0084,0;3.4724,5.0079,0;4.3394,1.5081,0;-.4327,-.2506,0;-.4337,1.2544,0;.8677,-.9978,0;.8679,2.0135,0;3.9078,-.2479,0;4.8389,3.5083,0;3.8389,3.508,0;4.8391,2.5083,0;3.8391,2.508,0;3.4723,5.5079,0; |
Duplicates | CHEMBL100206 |
mol2_Path | /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100000-0000100249/CHEMBL100206.mol2 |
pdbqt_Path | /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100000-0000100249/CHEMBL100206.pdbqt |
sdf_Path | /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100000-0000100249/CHEMBL100206.sdf |