| CHEMBL110572_s0_p0_t1 (11432) |
| Formula | C22H24N3O |
| MW | 346.45 |
| InChIKey | ASCNNIHLNNCTAT-SJNGZHQDNA-O |
| Entry_Date | 2023-09-01 |
| Net_Charge | 1 |
| Number_Atoms | 50 |
| Number_Heavy_Atoms | 26 |
| Number_Rings | 3 |
| Number_Bonds | 52 |
| Rotat_Bonds | 8 |
| Unbranched_Chain | 5 |
| Chiral_Centers | 0 |
| ONatoms | 4 |
| HB_Donor | 2 |
| HB_Acceptor | 1 |
| OpenEye_HB_Donors | 4 |
| OpenEye_HB_Acceptors | 1 |
| Lipinski_HB_Donors | 3 |
| Lipinski_HB_Acceptors | 4 |
| Lipinski_Violations | 0 |
| XLogP3 | 0 |
| XLogP | 4.44 |
| logP | 5.2126 |
| PSA | 78.97 |
| MR | 108.014 |
| ABS | 0.55 |
| Solubility | highly |
| Aggregator | Pass |
| PM7_Heat_of_Formation_kcal_per_mol | 163.08411 |
| PM7_Total_Energy_ev | -3873.77144 |
| PM7_Electronic_Energy_ev | -31465.72095 |
| PM7_Dipole_Debye | 13.1551 |
| PM7_Point_Group | C1 |
| PM7_HOMO_Energy_ev | -11.437 |
| PM7_LUMO_Energy_ev | -4.343 |
| PM7_COSMO_Area_square_ang | 391.73 |
| PM7_COSMO_Volue_cubic_ang | 445.68 |
| PM7_Electron_Affinity_ev | 4.343 |
| PM7_Ionization_Energy_ev | 11.437 |
| PM7_Energy_Gap_ev | 7.094 |
| PM7_Global_Hardness_ev | 3.547 |
| PM7_Global_Softness_ev | 0.28192839018889204 |
| PM7_Chemical_Potential_ev | -7.89 |
| PM7_Electronigativity_ev | 7.89 |
| PM7_Back_Donation_Energy_ev | -0.88675 |
| PM7_Electrophilicity_ev | 8.775317169438962 |
| OPENEYE_Name | (~{E})-[amino-(naphthalene-1-carbonylamino)methylene]-(4-phenylbutyl)ammonium |
| SMILES | c1ccc(cc1)CCCC[NH+]=C(N)NC(=O)c2cccc3c2cccc3 |
| Canonical_SMILES | N/C(=[NH]CCCCc1ccccc1)/NC(=O)c1cccc2c1cccc2 |
| InChI | 1/C22H23N3O/c23-22(24-16-7-6-11-17-9-2-1-3-10-17)25-21(26)20-15-8-13-18-12-4-5-14-19(18)20/h1-5,8-10,12-15H,6-7,11,16H2,(H3,23,24,25,26)/p+1/fC22H24N3O/h24-25H,23H2/q+1 |
| InChI_3D | 1S/C22H24N3O/c23-22(24-16-7-6-11-17-9-2-1-3-10-17)25-21(26)20-15-8-13-18-12-4-5-14-19(18)20/h1-5,8-10,12-15,24H,6-7,11,16,23H2,(H,25,26)/b24-22+ |
| AuxInfo | 1/1/N:1,4,5,2,3,20,21,6,11,12,19,7,9,8,10,22,16,13,14,15,17,18,23,25,24,26/E:(2,3)(9,10)/F:m/E:m/rA:50nCCCCCCCCCCCCCCCCCCCCCCNNN+OHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d2;d1;s1;;s2;s3;d6;s6;s4;d5;d7s9;d8s13;d10s14;d11s12;s15;;s16;s19;s20;s21;s18;s17s18;w18s22;d17;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s24;s25;/rC:2.5745,11.5228,0;;0,1.0057,0;1.7083,11.0229,0;3.4433,11.0276,0;3.4748,.0022,0;.8679,-.4978,0;.8679,1.5135,0;2.6038,-.4989,0;3.4735,1.0079,0;1.711,10.0178,0;3.446,10.0224,0;1.7371,0,0;1.7358,1.0057,0;2.6012,1.5124,0;2.5798,9.5124,0;2.5985,2.5124,0;3.4605,4.0147,0;2.5825,8.5124,0;2.5852,7.5124,0;2.5878,6.5124,0;2.5905,5.5124,0;4.3252,4.517,0;3.4632,3.0147,0;2.5932,4.5124,0;1.7312,3.0101,0;2.5731,12.0228,0;-.4327,-.2506,0;-.4337,1.2544,0;1.275,11.2724,0;3.8753,11.2794,0;3.9078,-.2478,0;.8677,-.9978,0;.8679,2.0135,0;2.6037,-.9989,0;3.9064,1.258,0;1.2779,9.7679,0;3.8804,9.7748,0;2.0825,8.511,0;3.0825,8.5137,0;2.0852,7.511,0;3.0852,7.5137,0;2.0878,6.511,0;3.0878,6.5137,0;2.0905,5.511,0;3.0905,5.5137,0;4.7589,4.2682,0;4.3239,5.017,0;3.8969,2.7659,0;2.1608,4.2612,0; |
| Duplicates | CHEMBL110572_s0_p0_t1;CHEMBL110572_s0_p7_t0;CHEMBL110572_s0_p7_t1 |
| mol2_Path | /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110500-0000110749/CHEMBL110572_s0_p0_t1.mol2 |
| pdbqt_Path | /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110500-0000110749/CHEMBL110572_s0_p0_t1.pdbqt |
| sdf_Path | /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110500-0000110749/CHEMBL110572_s0_p0_t1.sdf |