| CHEMBL109643 (10373) |
| Formula | C26H26ClNO |
| MW | 403.95 |
| InChIKey | IFUCNPNZXRQQHD-LBOYIXSDNA-N |
| Entry_Date | 2023-09-01 |
| Net_Charge | 0 |
| Number_Atoms | 55 |
| Number_Heavy_Atoms | 29 |
| Number_Rings | 3 |
| Number_Bonds | 57 |
| Rotat_Bonds | 9 |
| Unbranched_Chain | 5 |
| Chiral_Centers | 0 |
| ONatoms | 2 |
| HB_Donor | 1 |
| HB_Acceptor | 1 |
| OpenEye_HB_Donors | 1 |
| OpenEye_HB_Acceptors | 1 |
| Lipinski_HB_Donors | 1 |
| Lipinski_HB_Acceptors | 2 |
| Lipinski_Violations | 1 |
| XLogP3 | 0 |
| XLogP | 7.8 |
| logP | 7.1837 |
| PSA | 29.1 |
| MR | 123.69 |
| ABS | 0.55 |
| Solubility | poorly |
| Aggregator | Pass |
| PM7_Heat_of_Formation_kcal_per_mol | 6.03548 |
| PM7_Total_Energy_ev | -4292.85885 |
| PM7_Electronic_Energy_ev | -36635.1335 |
| PM7_Dipole_Debye | 4.01545 |
| PM7_Point_Group | C1 |
| PM7_HOMO_Energy_ev | -9.221 |
| PM7_LUMO_Energy_ev | -0.74 |
| PM7_COSMO_Area_square_ang | 428.37 |
| PM7_COSMO_Volue_cubic_ang | 519.58 |
| PM7_Electron_Affinity_ev | 0.74 |
| PM7_Ionization_Energy_ev | 9.221 |
| PM7_Energy_Gap_ev | 8.481 |
| PM7_Global_Hardness_ev | 4.2405 |
| PM7_Global_Softness_ev | 0.23582124749439926 |
| PM7_Chemical_Potential_ev | -4.9805 |
| PM7_Electronigativity_ev | 4.9805 |
| PM7_Back_Donation_Energy_ev | -1.060125 |
| PM7_Electrophilicity_ev | 2.9248178575639665 |
| OPENEYE_Name | ~{N}-butyl-2-(4-chlorophenyl)-5-[(~{E})-3-phenylprop-1-enyl]benzamide |
| SMILES | c1ccc(cc1)CC=Cc2ccc(c(c2)C(=O)NCCCC)c3ccc(cc3)Cl |
| Canonical_SMILES | CCCCNC(=O)c1cc(/C=C/Cc2ccccc2)ccc1c1ccc(cc1)Cl |
| InChI | 1/C26H26ClNO/c1-2-3-18-28-26(29)25-19-21(11-7-10-20-8-5-4-6-9-20)12-17-24(25)22-13-15-23(27)16-14-22/h4-9,11-17,19H,2-3,10,18H2,1H3,(H,28,29)/f/h28H |
| InChI_3D | 1S/C26H26ClNO/c1-2-3-18-28-26(29)25-19-21(11-7-10-20-8-5-4-6-9-20)12-17-24(25)22-13-15-23(27)16-14-22/h4-9,11-17,19H,2-3,10,18H2,1H3,(H,28,29)/b11-7+ |
| AuxInfo | 1/1/N:22,24,25,1,2,3,20,8,9,23,19,7,5,6,10,11,4,26,12,17,15,13,18,14,16,21,29,27,28/E:(5,6)(8,9)(13,14)(15,16)/F:m/E:m/rA:55nCCCCCCCCCCCCCCCCCCCCCCCCCCNOClHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;;d4;s2;d3;d5;s6;;s5d6;s4s13;s7d12;s12d14;d8s9;s10d11;s15;w19;s16;;s17s20;s22;s24;s25;s21s26;d21;s18;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s19;s20;s22;s22;s22;s23;s23;s24;s24;s25;s25;s26;s26;s27;/rC:;-.8675,.4975,0;.8675,.4975,0;4.0013,4.7461,0;6.7488,4.7537,0;6.7565,3.0187,0;3.0013,4.7418,0;-.8675,1.5027,0;.8675,1.5027,0;7.754,4.7581,0;7.7616,3.0231,0;3.0039,3.0066,0;6.2551,3.884,0;4.5052,3.8763,0;2.5,3.8764,0;4.009,3.0022,0;0,2.0104,0;8.2655,3.8929,0;1.5,3.8764,0;1,3.0104,0;4.5103,2.1369,0;6.0165,-2.1911,0;0,3.0104,0;5.5153,-1.3258,0;5.014,-.4605,0;4.5128,.4048,0;4.0115,1.2701,0;5.5103,2.1383,0;9.2655,3.8973,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;4.25,5.1798,0;6.4963,5.1852,0;6.5077,2.585,0;2.7506,5.1744,0;-1.3012,1.7514,0;1.3012,1.7514,0;8.0008,5.193,0;8.0123,2.5905,0;2.7532,2.574,0;1.25,4.3094,0;1.25,2.5774,0;5.5839,-2.4417,0;6.4492,-1.9405,0;6.2672,-2.6237,0;0,3.5104,0;-.5,3.0104,0;5.9479,-1.0752,0;5.0826,-1.5764,0;5.4467,-.2099,0;4.5814,-.7111,0;4.9454,.6554,0;4.0801,.1542,0;3.5115,1.2694,0; |
| Duplicates | CHEMBL109643 |
| mol2_Path | /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109500-0000109749/CHEMBL109643.mol2 |
| pdbqt_Path | /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109500-0000109749/CHEMBL109643.pdbqt |
| sdf_Path | /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109500-0000109749/CHEMBL109643.sdf |