CHEMBL100265 (288) |
Formula | C14H8O4 |
MW | 240.21 |
InChIKey | OCRPZVVAUXUZID-WYUMXYHSNA-N |
Entry_Date | 2023-09-01 |
Net_Charge | 0 |
Number_Atoms | 26 |
Number_Heavy_Atoms | 18 |
Number_Rings | 3 |
Number_Bonds | 28 |
Rotat_Bonds | 2 |
Unbranched_Chain | 1 |
Chiral_Centers | 0 |
ONatoms | 4 |
HB_Donor | 1 |
HB_Acceptor | 3 |
OpenEye_HB_Donors | 1 |
OpenEye_HB_Acceptors | 2 |
Lipinski_HB_Donors | 1 |
Lipinski_HB_Acceptors | 4 |
Lipinski_Violations | 0 |
XLogP3 | 0 |
XLogP | 1.97 |
logP | 2.6444 |
PSA | 67.51 |
MR | 66.9493 |
ABS | 0.55 |
Solubility | soluble |
Aggregator | Pass |
PM7_Heat_of_Formation_kcal_per_mol | -102.68477 |
PM7_Total_Energy_ev | -3008.31008 |
PM7_Electronic_Energy_ev | -18176.1246 |
PM7_Dipole_Debye | 1.0571 |
PM7_Point_Group | C1 |
PM7_HOMO_Energy_ev | -9.536 |
PM7_LUMO_Energy_ev | -1.261 |
PM7_COSMO_Area_square_ang | 241.63 |
PM7_COSMO_Volue_cubic_ang | 258.73 |
PM7_Electron_Affinity_ev | 1.261 |
PM7_Ionization_Energy_ev | 9.536 |
PM7_Energy_Gap_ev | 8.275 |
PM7_Global_Hardness_ev | 4.1375 |
PM7_Global_Softness_ev | 0.24169184290030213 |
PM7_Chemical_Potential_ev | -5.3985 |
PM7_Electronigativity_ev | 5.3985 |
PM7_Back_Donation_Energy_ev | -1.034375 |
PM7_Electrophilicity_ev | 3.521909637462236 |
OPENEYE_Name | 9-oxoxanthene-4-carboxylic acid |
SMILES | c1ccc2c(c1)c(=O)c3cccc(c3o2)C(=O)O |
Canonical_SMILES | OC(=O)c1cccc2c1oc1ccccc1c2=O |
InChI | 1/C14H8O4/c15-12-8-4-1-2-7-11(8)18-13-9(12)5-3-6-10(13)14(16)17/h1-7H,(H,16,17)/f/h16H |
InChI_3D | 1S/C14H8O4/c15-12-8-4-1-2-7-11(8)18-13-9(12)5-3-6-10(13)14(16)17/h1-7H,(H,16,17) |
AuxInfo | 1/1/N:1,2,3,4,5,6,7,8,9,10,11,13,12,14,15,16,18,17/E:(16,17)/F:1,2,3,4,5,6,7,8,9,10,11,13,12,14,15,18,16,17/rA:26nCCCCCCCCCCCCCCOOOOHHHHHHHH/rB:d1;;s1;d3;s3;s2;d4;s5;d6;d7s8;d9s10;s8s9;s10;d13;d14;s11s12;s14;s1;s2;s3;s4;s5;s6;s7;s18;/rC:;0,-1.0057,0;5.2154,.0028,0;.8679,.5079,0;4.3415,.5094,0;5.2158,-1.0053,0;.8679,-1.5033,0;1.7358,0,0;3.4735,.0022,0;4.3422,-1.5068,0;1.7371,-1.0057,0;3.4738,-1.0059,0;2.6012,.5067,0;4.3412,-2.5068,0;2.5985,1.5067,0;3.4746,-3.0059,0;2.6038,-1.5046,0;5.2067,-3.0077,0;-.4337,.2487,0;-.4326,-1.2564,0;5.6486,.2525,0;.8679,1.0079,0;4.3406,1.0094,0;5.6486,-1.2557,0;.8677,-2.0033,0;5.2062,-3.5077,0; |
Duplicates | CHEMBL100265 |
mol2_Path | /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100250-0000100499/CHEMBL100265.mol2 |
pdbqt_Path | /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100250-0000100499/CHEMBL100265.pdbqt |
sdf_Path | /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100250-0000100499/CHEMBL100265.sdf |