CHEMBL5199921 (2542914) |
Formula | C13H7NO6S |
MW | 305.26 |
InChIKey | NTXPGPUNJDYDFF-GPQMBLKYNA-N |
Entry_Date | 2023-10-01 |
Net_Charge | 0 |
Number_Atoms | 28 |
Number_Heavy_Atoms | 21 |
Number_Rings | 3 |
Number_Bonds | 30 |
Rotat_Bonds | 4 |
Unbranched_Chain | 2 |
Chiral_Centers | 0 |
ONatoms | 7 |
HB_Donor | 2 |
HB_Acceptor | 6 |
OpenEye_HB_Donors | 2 |
OpenEye_HB_Acceptors | 4 |
Lipinski_HB_Donors | 2 |
Lipinski_HB_Acceptors | 7 |
Lipinski_Violations | 0 |
XLogP3 | 0 |
XLogP | 0.46 |
logP | 1.3309 |
PSA | 142.03 |
MR | 70.8953 |
ABS | 0.55 |
Solubility | very |
Aggregator | Pass |
PM7_Heat_of_Formation_kcal_per_mol | -158.35519 |
PM7_Total_Energy_ev | -3824.7543 |
PM7_Electronic_Energy_ev | -24432.84602 |
PM7_Dipole_Debye | 2.7995 |
PM7_Point_Group | C1 |
PM7_HOMO_Energy_ev | -9.511 |
PM7_LUMO_Energy_ev | -2.483 |
PM7_COSMO_Area_square_ang | 273.38 |
PM7_COSMO_Volue_cubic_ang | 300.11 |
PM7_Electron_Affinity_ev | 2.483 |
PM7_Ionization_Energy_ev | 9.511 |
PM7_Energy_Gap_ev | 7.028 |
PM7_Global_Hardness_ev | 3.514 |
PM7_Global_Softness_ev | 0.28457598178713717 |
PM7_Chemical_Potential_ev | -5.997 |
PM7_Electronigativity_ev | 5.997 |
PM7_Back_Donation_Energy_ev | -0.8785 |
PM7_Electrophilicity_ev | 5.1172465850882185 |
OPENEYE_Name | 5-hydroxy-3-methoxy-4,9-dioxo-benzo[f][1,2]benzothiazole-8-carboxylic acid |
SMILES | c1cc(c2c(c1C(=O)O)C(=O)c3c(c(ns3)OC)C2=O)O |
Canonical_SMILES | COc1nsc2c1C(=O)c1c(C2=O)c(ccc1O)C(=O)O |
InChI | 1/C13H7NO6S/c1-20-12-8-9(16)7-5(15)3-2-4(13(18)19)6(7)10(17)11(8)21-14-12/h2-3,15H,1H3,(H,18,19)/f/h18H |
InChI_3D | 1S/C13H7NO6S/c1-20-12-8-9(16)7-5(15)3-2-4(13(18)19)6(7)10(17)11(8)21-14-12/h2-3,15H,1H3,(H,18,19) |
AuxInfo | 1/1/N:13,1,2,6,7,3,4,5,10,11,8,9,12,14,18,15,16,17,19,20,21/E:(18,19)/F:13,1,2,6,7,3,4,5,10,11,8,9,12,14,18,15,16,19,17,20,21/rA:28nCCCCCCCCCCCCCNOOOOOOSHHHHHHH/rB:d1;;s3;;s1d3;s2d4;d5;s5;s4s5;s3s8;s6;;d9;d10;d11;d12;s7;s12;s9s13;s8s14;s1;s2;s13;s13;s13;s18;s19;/rC:.0051,1.0096,0;;1.7499,1.0008,0;1.744,-.0048,0;3.4868,-.0107,0;.8772,1.5129,0;.8671,-.5065,0;3.4876,.9907,0;4.4389,-.3208,0;2.6071,-.5099,0;2.6189,1.5014,0;.8808,2.5129,0;5.7252,-1.4808,0;5.0282,.4889,0;2.6004,-1.5099,0;2.6233,2.5014,0;1.7486,3.0098,0;.8626,-1.5065,0;.0166,3.016,0;4.7472,-1.2721,0;4.4402,1.2993,0;-.4273,1.2607,0;-.4343,-.2478,0;5.8295,-.9918,0;6.2142,-1.5851,0;5.6208,-1.9697,0;1.2945,-1.7584,0;.0184,3.516,0; |
Duplicates | CHEMBL5199921 |
mol2_Path | /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199750-0005199999/CHEMBL5199921.mol2 |
pdbqt_Path | /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199750-0005199999/CHEMBL5199921.pdbqt |
sdf_Path | /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199750-0005199999/CHEMBL5199921.sdf |