CHEMBL100082_m2 (83) |
Formula | C18H12NO5 |
MW | 322.3 |
InChIKey | XQDVWYSATRRSMJ-UEXZFAJANA-M |
Entry_Date | 2023-09-01 |
Net_Charge | -1 |
Number_Atoms | 37 |
Number_Heavy_Atoms | 24 |
Number_Rings | 3 |
Number_Bonds | 39 |
Rotat_Bonds | 7 |
Unbranched_Chain | 2 |
Chiral_Centers | 0 |
ONatoms | 6 |
HB_Donor | 4 |
HB_Acceptor | 6 |
OpenEye_HB_Donors | 3 |
OpenEye_HB_Acceptors | 3 |
Lipinski_HB_Donors | 3 |
Lipinski_HB_Acceptors | 6 |
Lipinski_Violations | 0 |
XLogP3 | 0 |
XLogP | 2.22 |
logP | 3.2202 |
PSA | 110.88 |
MR | 90.1413 |
ABS | 0.56 |
Solubility | soluble |
Aggregator | Pass |
PM7_Heat_of_Formation_kcal_per_mol | -166.81086 |
PM7_Total_Energy_ev | -4036.66494 |
PM7_Electronic_Energy_ev | -26561.77067 |
PM7_Dipole_Debye | 22.20029 |
PM7_Point_Group | C1 |
PM7_HOMO_Energy_ev | -5.554 |
PM7_LUMO_Energy_ev | 1.284 |
PM7_COSMO_Area_square_ang | 329.59 |
PM7_COSMO_Volue_cubic_ang | 355.36 |
PM7_Electron_Affinity_ev | -1.284 |
PM7_Ionization_Energy_ev | 5.554 |
PM7_Energy_Gap_ev | 6.838 |
PM7_Global_Hardness_ev | 3.419 |
PM7_Global_Softness_ev | 0.2924831822170225 |
PM7_Chemical_Potential_ev | -2.135 |
PM7_Electronigativity_ev | 2.135 |
PM7_Back_Donation_Energy_ev | -0.85475 |
PM7_Electrophilicity_ev | 0.6666020766305938 |
OPENEYE_Name | 2-[(~{E})-2-(3,4-dihydroxyphenyl)vinyl]-8-hydroxy-quinoline-7-carboxylate |
SMILES | c1cc(c(c2c1ccc(n2)C=Cc3ccc(c(c3)O)O)O)C(=O)[O-] |
Canonical_SMILES | OC(=O)c1ccc2c(c1O)nc(cc2)/C=C/c1ccc(c(c1)O)O |
InChI | 1/C18H13NO5/c20-14-8-2-10(9-15(14)21)1-5-12-6-3-11-4-7-13(18(23)24)17(22)16(11)19-12/h1-9,20-22H,(H,23,24)/p-1/fC18H12NO5/q-1 |
InChI_3D | 1S/C18H13NO5/c20-14-8-2-10(9-15(14)21)1-5-12-6-3-11-4-7-13(18(23)24)17(22)16(11)19-12/h1-9,20-22H,(H,23,24)/b5-1+ |
AuxInfo | 1/1/N:16,4,2,1,17,6,3,5,7,9,8,15,10,12,13,11,14,18,19,22,23,24,20,21/E:(23,24)/F:m/E:m/rA:36nCCCCCCCCCCCCCCCCCCNO-OOOOHHHHHHHHHHHH/rB:;d1;;d4;d2;;s1s2;s4d7;s3;d8;s5;s7d12;d10s11;s6;s9;s15w16;s10;s11d15;s18;d18;s12;s13;s14;s1;s2;s3;s4;s5;s6;s7;s16;s17;s22;s23;s24;/rC:.8707,-.4993,0;2.6039,-.5053,0;;5.2343,3.9921,0;6.1008,4.4913,0;3.4805,-.0073,0;6.0961,2.4862,0;1.7371,0,0;5.2275,2.9921,0;0,1.0089,0;1.7414,1.0089,0;6.9694,3.9853,0;6.9714,2.9802,0;.8707,1.5185,0;3.4848,1.0014,0;4.3588,2.4968,0;4.3535,1.4968,0;-.8675,1.5063,0;2.6125,1.5125,0;-1.732,1.0038,0;-.8705,2.5063,0;7.8359,4.4845,0;7.8355,2.4768,0;.8707,2.5185,0;.8712,-.9993,0;2.6011,-1.0053,0;-.4326,-.2506,0;4.8022,4.2438,0;6.102,4.9913,0;3.9121,-.2597,0;6.0926,1.9862,0;3.9271,2.7491,0;4.7852,1.2445,0;7.8364,4.9845,0;8.2695,2.7251,0;.4377,2.7685,0; |
Duplicates | CHEMBL100082_m2 |
mol2_Path | /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100000-0000100249/CHEMBL100082_m2.mol2 |
pdbqt_Path | /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100000-0000100249/CHEMBL100082_m2.pdbqt |
sdf_Path | /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100000-0000100249/CHEMBL100082_m2.sdf |