| CHEMBL111753 (12829) |
| Formula | C26H26ClNO |
| MW | 403.95 |
| InChIKey | FCUUFKLQHMIIKM-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 | 4 |
| 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 | 7.39 |
| logP | 7.1837 |
| PSA | 29.1 |
| MR | 123.69 |
| ABS | 0.55 |
| Solubility | poorly |
| Aggregator | Pass |
| PM7_Heat_of_Formation_kcal_per_mol | 6.13124 |
| PM7_Total_Energy_ev | -4292.83358 |
| PM7_Electronic_Energy_ev | -36962.18485 |
| PM7_Dipole_Debye | 4.22062 |
| PM7_Point_Group | C1 |
| PM7_HOMO_Energy_ev | -9.16 |
| PM7_LUMO_Energy_ev | -0.727 |
| PM7_COSMO_Area_square_ang | 423.85 |
| PM7_COSMO_Volue_cubic_ang | 521 |
| PM7_Electron_Affinity_ev | 0.727 |
| PM7_Ionization_Energy_ev | 9.16 |
| PM7_Energy_Gap_ev | 8.433 |
| PM7_Global_Hardness_ev | 4.2165 |
| PM7_Global_Softness_ev | 0.23716352424997036 |
| PM7_Chemical_Potential_ev | -4.9435 |
| PM7_Electronigativity_ev | 4.9435 |
| PM7_Back_Donation_Energy_ev | -1.054125 |
| PM7_Electrophilicity_ev | 2.897923900154156 |
| OPENEYE_Name | 2-(4-chlorophenyl)-5-[(~{E})-4-phenylbut-1-enyl]-~{N}-propyl-benzamide |
| SMILES | c1ccc(cc1)CCC=Cc2ccc(c(c2)C(=O)NCCC)c3ccc(cc3)Cl |
| Canonical_SMILES | CCCNC(=O)c1cc(/C=C/CCc2ccccc2)ccc1c1ccc(cc1)Cl |
| InChI | 1/C26H26ClNO/c1-2-18-28-26(29)25-19-21(11-7-6-10-20-8-4-3-5-9-20)12-17-24(25)22-13-15-23(27)16-14-22/h3-5,7-9,11-17,19H,2,6,10,18H2,1H3,(H,28,29)/f/h28H |
| InChI_3D | 1S/C26H26ClNO/c1-2-18-28-26(29)25-19-21(11-7-6-10-20-8-4-3-5-9-20)12-17-24(25)22-13-15-23(27)16-14-22/h3-5,7-9,11-17,19H,2,6,10,18H2,1H3,(H,28,29)/b11-7+ |
| AuxInfo | 1/1/N:22,25,1,2,3,24,20,8,9,23,19,7,5,6,10,11,4,26,12,17,15,13,18,14,16,21,29,27,28/E:(4,5)(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;;s17;s20s23;s22;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;-5.0013,4.7461,0;-7.7488,4.7537,0;-7.7565,3.0187,0;-4.0013,4.7418,0;-.8675,1.5027,0;.8675,1.5027,0;-8.754,4.7581,0;-8.7616,3.0231,0;-4.0039,3.0066,0;-7.2551,3.884,0;-5.5052,3.8763,0;-3.5,3.8764,0;-5.009,3.0022,0;0,2.0104,0;-9.2655,3.8929,0;-2.5,3.8764,0;-2,3.0104,0;-5.5103,2.1369,0;-6.5153,-1.3258,0;0,3.0104,0;-1,3.0104,0;-6.014,-.4605,0;-5.5128,.4048,0;-5.0115,1.2701,0;-6.5103,2.1383,0;-10.2655,3.8973,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-5.25,5.1798,0;-7.4963,5.1852,0;-7.5077,2.585,0;-3.7506,5.1744,0;-1.3012,1.7514,0;1.3012,1.7514,0;-9.0008,5.193,0;-9.0123,2.5905,0;-3.7532,2.574,0;-2.25,4.3094,0;-2.25,2.5774,0;-6.9479,-1.0752,0;-6.0826,-1.5764,0;-6.7659,-1.7584,0;0,3.5104,0;.5,3.0104,0;-1,3.5104,0;-1,2.5104,0;-6.4467,-.2099,0;-5.5814,-.7111,0;-5.9454,.6554,0;-5.0801,.1542,0;-4.5115,1.2694,0; |
| Duplicates | CHEMBL111753 |
| mol2_Path | /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111750-0000111999/CHEMBL111753.mol2 |
| pdbqt_Path | /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111750-0000111999/CHEMBL111753.pdbqt |
| sdf_Path | /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111750-0000111999/CHEMBL111753.sdf |