| CHEMBL5186646_p7 (2528510) |
| Formula | C24H30N3O2 |
| MW | 392.52 |
| InChIKey | PILKRSPVUNILDL-JMMLSDBUNA-O |
| Entry_Date | 2023-09-01 |
| Net_Charge | 1 |
| Number_Atoms | 59 |
| Number_Heavy_Atoms | 29 |
| Number_Rings | 3 |
| Number_Bonds | 61 |
| Rotat_Bonds | 11 |
| Unbranched_Chain | 6 |
| Chiral_Centers | 0 |
| ONatoms | 5 |
| HB_Donor | 2 |
| HB_Acceptor | 2 |
| OpenEye_HB_Donors | 2 |
| OpenEye_HB_Acceptors | 2 |
| Lipinski_HB_Donors | 2 |
| Lipinski_HB_Acceptors | 5 |
| Lipinski_Violations | 0 |
| XLogP3 | 0 |
| XLogP | 4.76 |
| logP | 2.8912 |
| PSA | 59.56 |
| MR | 119.508 |
| ABS | 0.55 |
| Solubility | very |
| Aggregator | Pass |
| PM7_Heat_of_Formation_kcal_per_mol | 133.25876 |
| PM7_Total_Energy_ev | -4494.73176 |
| PM7_Electronic_Energy_ev | -38856.72412 |
| PM7_Dipole_Debye | 19.4612 |
| PM7_Point_Group | C1 |
| PM7_HOMO_Energy_ev | -10.789 |
| PM7_LUMO_Energy_ev | -3.908 |
| PM7_COSMO_Area_square_ang | 443.97 |
| PM7_COSMO_Volue_cubic_ang | 510.62 |
| PM7_Electron_Affinity_ev | 3.908 |
| PM7_Ionization_Energy_ev | 10.789 |
| PM7_Energy_Gap_ev | 6.881 |
| PM7_Global_Hardness_ev | 3.4405 |
| PM7_Global_Softness_ev | 0.29065542799011773 |
| PM7_Chemical_Potential_ev | -7.3485 |
| PM7_Electronigativity_ev | 7.3485 |
| PM7_Back_Donation_Energy_ev | -0.860125 |
| PM7_Electrophilicity_ev | 7.847762280191833 |
| OPENEYE_Name | (~{S})-benzyl-[6-[3-(2-hydroxyphenyl)-6-oxo-pyridazin-1-yl]hexyl]-methyl-ammonium |
| SMILES | c1ccc(cc1)C[NH+](C)CCCCCCn2c(=O)ccc(n2)c3ccccc3O |
| Canonical_SMILES | C[N@H+](Cc1ccccc1)CCCCCCn1nc(ccc1=O)c1ccccc1O |
| InChI | 1/C24H29N3O2/c1-26(19-20-11-5-4-6-12-20)17-9-2-3-10-18-27-24(29)16-15-22(25-27)21-13-7-8-14-23(21)28/h4-8,11-16,28H,2-3,9-10,17-19H2,1H3/p+1/fC24H30N3O2/h26H/q+1 |
| InChI_3D | 1S/C24H29N3O2/c1-26(19-20-11-5-4-6-12-20)17-9-2-3-10-18-27-24(29)16-15-22(25-27)21-13-7-8-14-23(21)28/h4-8,11-16,28H,2-3,9-10,17-19H2,1H3/p+1 |
| AuxInfo | 1/1/N:17,20,19,1,3,4,2,5,22,21,7,8,6,9,13,14,24,23,18,11,10,15,12,16,25,27,26,29,28/E:(5,6)(11,12)/F:m/E:m/rA:59cCCCCCCCCCCCCCCCCCCCCCCCCNNN+OOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s1;d2;s2;s3;d4;s5;d6;d7s8;d9s10;;d13;s10s13;s14;;s11;;s19;s19;s20;s21;s22;d15;s16s23s25;s17s18s24;d16;s12;s1;s2;s3;s4;s5;s6;s7;s8;s9;s13;s14;s17;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s29;s27;/rC:8.0104,5.0102,0;3.4679,-.0008,0;7.5129,5.8777,0;7.5129,4.1427,0;3.4723,-1.0008,0;2.6025,.5004,0;6.5077,5.8777,0;6.5077,4.1427,0;2.6026,-1.5048,0;1.7327,-.0036,0;6,5.0102,0;1.7284,-1.0087,0;;-.8674,.4976,0;.8674,.4976,0;-.8674,1.5027,0;4,4.0102,0;5,5.0102,0;0,5.0102,0;1,5.0102,0;0,4.0102,0;2,5.0102,0;0,3.0102,0;3,5.0102,0;.8674,1.5027,0;0,2.0102,0;4,5.0102,0;-1.7349,2.0002,0;.8631,-1.5101,0;8.5104,5.0102,0;3.9005,.2499,0;7.7635,6.3104,0;7.7635,3.7101,0;3.9061,-1.2495,0;2.6024,1.0004,0;6.259,6.3114,0;6.259,3.709,0;2.6048,-2.0048,0;0,-.5,0;-1.3001,.247,0;3.5,4.0102,0;4.5,4.0102,0;4,3.5102,0;5,5.5102,0;5,4.5102,0;-.5,5.0102,0;0,5.5102,0;1,4.5102,0;1,5.5102,0;.5,4.0102,0;-.5,4.0102,0;2,4.5102,0;2,5.5102,0;.5,3.0102,0;-.5,3.0102,0;3,4.5102,0;3,5.5102,0;.8639,-2.0101,0;4,5.5102,0; |
| Duplicates | CHEMBL5186646_p7 |
| mol2_Path | /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186500-0005186749/CHEMBL5186646_p7.mol2 |
| pdbqt_Path | /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186500-0005186749/CHEMBL5186646_p7.pdbqt |
| sdf_Path | /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186500-0005186749/CHEMBL5186646_p7.sdf |