CHEMBL100267 (291) |
Formula | C13H10O5 |
MW | 246.22 |
InChIKey | MUGKSGDZGKOYAU-VTORVXMGNA-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 | 2 |
Chiral_Centers | 0 |
ONatoms | 5 |
HB_Donor | 2 |
HB_Acceptor | 4 |
OpenEye_HB_Donors | 2 |
OpenEye_HB_Acceptors | 2 |
Lipinski_HB_Donors | 2 |
Lipinski_HB_Acceptors | 5 |
Lipinski_Violations | 0 |
XLogP3 | 0 |
XLogP | 0.88 |
logP | 2.2448 |
PSA | 83.83 |
MR | 64.3586 |
ABS | 0.55 |
Solubility | very |
Aggregator | Pass |
PM7_Heat_of_Formation_kcal_per_mol | -165.12185 |
PM7_Total_Energy_ev | -3208.07896 |
PM7_Electronic_Energy_ev | -19159.05786 |
PM7_Dipole_Debye | 1.18207 |
PM7_Point_Group | C1 |
PM7_HOMO_Energy_ev | -9.416 |
PM7_LUMO_Energy_ev | -1.579 |
PM7_COSMO_Area_square_ang | 251.98 |
PM7_COSMO_Volue_cubic_ang | 271.19 |
PM7_Electron_Affinity_ev | 1.579 |
PM7_Ionization_Energy_ev | 9.416 |
PM7_Energy_Gap_ev | 7.837 |
PM7_Global_Hardness_ev | 3.9185 |
PM7_Global_Softness_ev | 0.2551996937603675 |
PM7_Chemical_Potential_ev | -5.4975 |
PM7_Electronigativity_ev | 5.4975 |
PM7_Back_Donation_Energy_ev | -0.979625 |
PM7_Electrophilicity_ev | 3.856387169835396 |
OPENEYE_Name | 2-methoxynaphthalene-1,6-dicarboxylic acid |
SMILES | c1cc(cc2c1c(c(cc2)OC)C(=O)O)C(=O)O |
Canonical_SMILES | COc1ccc2c(c1C(=O)O)ccc(c2)C(=O)O |
InChI | 1/C13H10O5/c1-18-10-5-3-7-6-8(12(14)15)2-4-9(7)11(10)13(16)17/h2-6H,1H3,(H,14,15)(H,16,17)/f/h14,16H |
InChI_3D | 1S/C13H10O5/c1-18-10-5-3-7-6-8(12(14)15)2-4-9(7)11(10)13(16)17/h2-6H,1H3,(H,14,15)(H,16,17) |
AuxInfo | 1/1/N:13,3,2,1,4,5,6,8,7,10,9,11,12,14,16,15,17,18/E:(14,15)(16,17)/F:13,3,2,1,4,5,6,8,7,10,9,11,12,16,14,17,15,18/rA:28nCCCCCCCCCCCCCOOOOOHHHHHHHHHH/rB:;d1;d2;;s2s5;s1d6;s3d5;s7;s4d9;s8;s9;;d11;d12;s11;s12;s10s13;s1;s2;s3;s4;s5;s13;s13;s13;s16;s17;/rC:.8679,1.5135,0;2.6038,-.4989,0;0,1.0057,0;3.4748,.0022,0;.8679,-.4978,0;1.7371,0,0;1.7358,1.0057,0;;2.6012,1.5124,0;3.4735,1.0079,0;-.8653,-.5012,0;2.5985,2.5124,0;5.2056,1.0084,0;-1.732,-.0025,0;3.4632,3.0147,0;-.8639,-1.5012,0;1.7312,3.0101,0;4.3394,1.5081,0;.8679,2.0135,0;2.6037,-.9989,0;-.4337,1.2544,0;3.9078,-.2479,0;.8677,-.9978,0;4.9557,.5753,0;5.4554,1.4414,0;5.6386,.7585,0;-1.2966,-1.7518,0;1.7298,3.5101,0; |
Duplicates | CHEMBL100267 |
mol2_Path | /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100250-0000100499/CHEMBL100267.mol2 |
pdbqt_Path | /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100250-0000100499/CHEMBL100267.pdbqt |
sdf_Path | /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100250-0000100499/CHEMBL100267.sdf |