CHEMBL5199775 (2542772) |
Formula | C17H13NO2 |
MW | 263.3 |
InChIKey | FDNMMBMNYRTPLC-UHFFFAOYNA-N |
Entry_Date | 2023-10-01 |
Net_Charge | 0 |
Number_Atoms | 33 |
Number_Heavy_Atoms | 20 |
Number_Rings | 3 |
Number_Bonds | 35 |
Rotat_Bonds | 3 |
Unbranched_Chain | 2 |
Chiral_Centers | 0 |
ONatoms | 3 |
HB_Donor | 0 |
HB_Acceptor | 2 |
OpenEye_HB_Donors | 0 |
OpenEye_HB_Acceptors | 2 |
Lipinski_HB_Donors | 0 |
Lipinski_HB_Acceptors | 3 |
Lipinski_Violations | 0 |
XLogP3 | 0 |
XLogP | 3.6 |
logP | 3.6884 |
PSA | 39.19 |
MR | 78.4585 |
ABS | 0.55 |
Solubility | very |
Aggregator | Pass |
PM7_Heat_of_Formation_kcal_per_mol | 0.69202 |
PM7_Total_Energy_ev | -3039.26416 |
PM7_Electronic_Energy_ev | -20428.39047 |
PM7_Dipole_Debye | 1.82089 |
PM7_Point_Group | C1 |
PM7_HOMO_Energy_ev | -9.159 |
PM7_LUMO_Energy_ev | -1.471 |
PM7_COSMO_Area_square_ang | 290.97 |
PM7_COSMO_Volue_cubic_ang | 312.53 |
PM7_Electron_Affinity_ev | 1.471 |
PM7_Ionization_Energy_ev | 9.159 |
PM7_Energy_Gap_ev | 7.688 |
PM7_Global_Hardness_ev | 3.844 |
PM7_Global_Softness_ev | 0.2601456815816857 |
PM7_Chemical_Potential_ev | -5.315 |
PM7_Electronigativity_ev | 5.315 |
PM7_Back_Donation_Energy_ev | -0.961 |
PM7_Electrophilicity_ev | 3.6744569458896983 |
OPENEYE_Name | methyl 2-phenylquinoline-4-carboxylate |
SMILES | c1ccc(cc1)c2cc(c3ccccc3n2)C(=O)OC |
Canonical_SMILES | COC(=O)c1cc(nc2c1cccc2)c1ccccc1 |
InChI | 1/C17H13NO2/c1-20-17(19)14-11-16(12-7-3-2-4-8-12)18-15-10-6-5-9-13(14)15/h2-11H,1H3 |
InChI_3D | 1S/C17H13NO2/c1-20-17(19)14-11-16(12-7-3-2-4-8-12)18-15-10-6-5-9-13(14)15/h2-11H,1H3 |
AuxInfo | 1/0/N:17,1,3,4,2,5,7,8,6,9,10,12,11,13,14,15,16,18,19,20/E:(3,4)(7,8)/rA:33nCCCCCCCCCCCCCCCCCNOOHHHHHHHHHHHHH/rB:;d1;s1;d2;s2;s3;d4;s5;;d6;d7s8;d10s11;d9s11;s10s12;s13;;s14d15;d16;s16s17;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s17;s17;s17;/rC:6.0999,2.4927,0;;6.0974,1.4926,0;5.238,2.9998,0;0,1.0089,0;.8707,-.4993,0;5.2242,.9947,0;4.3648,2.5019,0;.8707,1.5185,0;3.4805,-.0073,0;1.7371,0,0;4.3535,1.4968,0;2.6039,-.5053,0;1.7414,1.0089,0;3.4848,1.0014,0;2.5941,-2.2553,0;3.4518,-3.7601,0;2.6125,1.5125,0;1.7253,-2.7504,0;3.4574,-2.7601,0;6.5342,2.7404,0;-.4326,-.2506,0;6.5295,1.241,0;5.2414,3.4998,0;-.4338,1.2576,0;.8712,-.9993,0;5.2231,.4947,0;3.9338,2.7554,0;.8707,2.0185,0;3.9121,-.2597,0;3.9518,-3.7629,0;3.449,-4.2601,0;2.9518,-3.7573,0; |
Duplicates | CHEMBL5199775 |
mol2_Path | /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199750-0005199999/CHEMBL5199775.mol2 |
pdbqt_Path | /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199750-0005199999/CHEMBL5199775.pdbqt |
sdf_Path | /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199750-0005199999/CHEMBL5199775.sdf |