CHEMBL100446 (463) |
Formula | C17H12O5 |
MW | 296.28 |
InChIKey | GUEWNLOSODPWHP-PKSOQXRJNA-N |
Entry_Date | 2023-09-01 |
Net_Charge | 0 |
Number_Atoms | 34 |
Number_Heavy_Atoms | 22 |
Number_Rings | 3 |
Number_Bonds | 36 |
Rotat_Bonds | 6 |
Unbranched_Chain | 1 |
Chiral_Centers | 0 |
ONatoms | 5 |
HB_Donor | 4 |
HB_Acceptor | 5 |
OpenEye_HB_Donors | 4 |
OpenEye_HB_Acceptors | 1 |
Lipinski_HB_Donors | 4 |
Lipinski_HB_Acceptors | 5 |
Lipinski_Violations | 0 |
XLogP3 | 0 |
XLogP | 1.56 |
logP | 3.3218 |
PSA | 97.99 |
MR | 82.4123 |
ABS | 0.55 |
Solubility | very |
Aggregator | Pass |
PM7_Heat_of_Formation_kcal_per_mol | -148.68497 |
PM7_Total_Energy_ev | -3726.35212 |
PM7_Electronic_Energy_ev | -24331.30827 |
PM7_Dipole_Debye | 4.26015 |
PM7_Point_Group | C1 |
PM7_HOMO_Energy_ev | -8.339 |
PM7_LUMO_Energy_ev | -0.885 |
PM7_COSMO_Area_square_ang | 301.78 |
PM7_COSMO_Volue_cubic_ang | 327.82 |
PM7_Electron_Affinity_ev | 0.885 |
PM7_Ionization_Energy_ev | 8.339 |
PM7_Energy_Gap_ev | 7.454 |
PM7_Global_Hardness_ev | 3.727 |
PM7_Global_Softness_ev | 0.26831231553528306 |
PM7_Chemical_Potential_ev | -4.612 |
PM7_Electronigativity_ev | 4.612 |
PM7_Back_Donation_Energy_ev | -0.93175 |
PM7_Electrophilicity_ev | 2.853574456667561 |
OPENEYE_Name | 5-(5,8-dihydroxy-2-naphthyl)-2-hydroxy-benzoic acid |
SMILES | c1cc(cc2c1c(ccc2O)O)c3ccc(c(c3)C(=O)O)O |
Canonical_SMILES | OC(=O)c1cc(ccc1O)c1ccc2c(c1)c(O)ccc2O |
InChI | 1/C17H12O5/c18-14-5-6-15(19)12-7-9(1-3-11(12)14)10-2-4-16(20)13(8-10)17(21)22/h1-8,18-20H,(H,21,22)/f/h21H |
InChI_3D | 1S/C17H12O5/c18-14-5-6-15(19)12-7-9(1-3-11(12)14)10-2-4-16(20)13(8-10)17(21)22/h1-8,18-20H,(H,21,22) |
AuxInfo | 1/1/N:2,3,1,4,5,6,7,8,11,12,9,10,13,14,15,16,17,19,20,21,18,22/E:(21,22)/F:2,3,1,4,5,6,7,8,11,12,9,10,13,14,15,16,17,19,20,21,22,18/rA:34nCCCCCCCCCCCCCCCCCOOOOOHHHHHHHHHHHH/rB:d1;;d3;;d5;;;s1;s7s9;s2d7;s3d8s11;s8;s5d9;s6d10;s4d13;s13;d17;s14;s15;s16;s17;s1;s2;s3;s4;s5;s6;s7;s8;s19;s20;s21;s22;/rC:2.6038,-.4989,0;3.4748,.0022,0;4.3362,2.5082,0;5.2066,3.011,0;;0,1.0057,0;2.6012,1.5124,0;5.2041,1.0058,0;1.7371,0,0;1.7358,1.0057,0;3.4735,1.0079,0;4.3394,1.5081,0;6.0745,1.5087,0;.8679,-.4978,0;.8679,1.5135,0;6.0802,2.5138,0;6.9392,1.0064,0;6.9365,.0064,0;.8676,-1.4978,0;.8679,2.5135,0;6.9461,3.014,0;7.8066,1.504,0;2.6037,-.9989,0;3.9078,-.2479,0;3.9028,2.7574,0;5.205,3.511,0;-.4327,-.2506,0;-.4337,1.2544,0;2.5999,2.0124,0;5.2035,.5058,0;1.3005,-1.7479,0;.4349,2.7635,0;6.9459,3.514,0;8.2389,1.2529,0; |
Duplicates | CHEMBL100446 |
mol2_Path | /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100250-0000100499/CHEMBL100446.mol2 |
pdbqt_Path | /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100250-0000100499/CHEMBL100446.pdbqt |
sdf_Path | /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100250-0000100499/CHEMBL100446.sdf |