| CHEMBL5185536_s0_p0_t1 (2527328) |
| Formula | C26H18ClN3O2 |
| MW | 439.9 |
| InChIKey | VPTBPAARKSLUHV-PKRZOPRNNA-N |
| Entry_Date | 2023-09-01 |
| Net_Charge | 0 |
| Number_Atoms | 50 |
| Number_Heavy_Atoms | 32 |
| Number_Rings | 6 |
| Number_Bonds | 55 |
| Rotat_Bonds | 3 |
| Unbranched_Chain | 2 |
| Chiral_Centers | 1 |
| ONatoms | 5 |
| HB_Donor | 1 |
| HB_Acceptor | 2 |
| OpenEye_HB_Donors | 1 |
| OpenEye_HB_Acceptors | 2 |
| Lipinski_HB_Donors | 1 |
| Lipinski_HB_Acceptors | 5 |
| Lipinski_Violations | 1 |
| XLogP3 | 0 |
| XLogP | 5.67 |
| logP | 6.198 |
| PSA | 56.15 |
| MR | 130.253 |
| ABS | 0.55 |
| Solubility | soluble |
| Aggregator | Pass |
| PM7_Heat_of_Formation_kcal_per_mol | 79.32192 |
| PM7_Total_Energy_ev | -4849.69575 |
| PM7_Electronic_Energy_ev | -41926.56328 |
| PM7_Dipole_Debye | 2.20163 |
| PM7_Point_Group | C1 |
| PM7_HOMO_Energy_ev | -7.606 |
| PM7_LUMO_Energy_ev | -1.475 |
| PM7_COSMO_Area_square_ang | 423.9 |
| PM7_COSMO_Volue_cubic_ang | 497.09 |
| PM7_Electron_Affinity_ev | 1.475 |
| PM7_Ionization_Energy_ev | 7.606 |
| PM7_Energy_Gap_ev | 6.131 |
| PM7_Global_Hardness_ev | 3.0655 |
| PM7_Global_Softness_ev | 0.326211058554885 |
| PM7_Chemical_Potential_ev | -4.5405 |
| PM7_Electronigativity_ev | 4.5405 |
| PM7_Back_Donation_Energy_ev | -0.766375 |
| PM7_Electrophilicity_ev | 3.3626064671342357 |
| OPENEYE_Name | (14~{R})-14-(4-chlorophenyl)-6-methoxy-9-phenyl-2,12,15-triazatetracyclo[8.6.0.0^{3,8}.0^{11,15}]hexadeca-1(16),2,4,6,8,10-hexaen-13-one |
| SMILES | c1ccc(cc1)c2c3cc(ccc3nc4c2c5n(c4)C(C(=O)N5)c6ccc(cc6)Cl)OC |
| Canonical_SMILES | COc1ccc2c(c1)c(c1ccccc1)c1c(n2)cn2c1NC(=O)[C@H]2c1ccc(cc1)Cl |
| InChI | 1/C26H18ClN3O2/c1-32-18-11-12-20-19(13-18)22(15-5-3-2-4-6-15)23-21(28-20)14-30-24(26(31)29-25(23)30)16-7-9-17(27)10-8-16/h2-14,24H,1H3,(H,29,31)/f/h29H |
| InChI_3D | 1S/C26H18ClN3O2/c1-32-18-11-12-20-19(13-18)22(15-5-3-2-4-6-15)23-21(28-20)14-30-24(26(31)29-25(23)30)16-7-9-17(27)10-8-16/h2-14,24H,1H3,(H,29,31)/t24-/m1/s1 |
| AuxInfo | 1/1/N:26,1,2,3,4,5,6,7,10,11,9,8,12,13,16,18,22,21,14,19,20,17,15,25,23,24,32,27,29,28,30,31/E:(3,4)(5,6)(7,8)(9,10)/F:m/E:m/rA:50cCCCCCCCCCCCCCCCCCCCCCCCCCCNNNOOClHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;;;d8;d6;s7;;;s12;;d4s5;d14s15s16;s6d7;s8s14;d13s15;s9d12;s10d11;d15;;s18s24;;d19s20;s13s23s25;s23s24;d24;s21s26;s22;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s25;s26;s26;s26;s29;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;5.6818,5.0792,0;5.5004,3.3537,0;-1.7321,5.7604,0;-2.5981,5.2604,0;6.6815,4.9741,0;6.5001,3.2486,0;-1.7321,3.7604,0;1.8171,5.5694,0;-.866,4.2604,0;.866,4.2604,0;0,2.0104,0;0,3.7604,0;5.0963,4.2685,0;-.866,5.2604,0;.866,5.2604,0;-2.5981,4.2604,0;7.0957,4.0583,0;1.8171,3.9514,0;3.3559,3.4514,0;3.3559,4.4514,0;-3.4641,2.7604,0;0,5.7604,0;2.4049,4.7604,0;2.4049,3.1424,0;4.1649,2.8636,0;-3.4641,3.7604,0;8.0902,3.9538,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;5.4778,5.5357,0;5.206,2.9496,0;-1.7321,6.2604,0;-3.0311,5.5104,0;6.9742,5.3795,0;6.7021,2.7913,0;-1.7321,3.2604,0;1.9716,6.0449,0;3.4599,4.9405,0;-2.9641,2.7604,0;-3.9641,2.7604,0;-3.4641,2.2604,0;2.2504,2.6668,0; |
| Duplicates | CHEMBL5185536_s0_p0_t1;CHEMBL5185536_s0_p7_t1 |
| mol2_Path | /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185500-0005185749/CHEMBL5185536_s0_p0_t1.mol2 |
| pdbqt_Path | /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185500-0005185749/CHEMBL5185536_s0_p0_t1.pdbqt |
| sdf_Path | /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185500-0005185749/CHEMBL5185536_s0_p0_t1.sdf |