| CHEMBL5191350_p0_t0 (2533663) |
| Formula | C23H26ClN3O3 |
| MW | 427.93 |
| InChIKey | JWIRZQYHZOIRPQ-HXTKINSTNA-N |
| Entry_Date | 2023-09-01 |
| Net_Charge | 0 |
| Number_Atoms | 56 |
| Number_Heavy_Atoms | 30 |
| Number_Rings | 2 |
| Number_Bonds | 57 |
| Rotat_Bonds | 14 |
| Unbranched_Chain | 4 |
| Chiral_Centers | 0 |
| ONatoms | 6 |
| HB_Donor | 3 |
| HB_Acceptor | 2 |
| OpenEye_HB_Donors | 3 |
| OpenEye_HB_Acceptors | 3 |
| Lipinski_HB_Donors | 3 |
| Lipinski_HB_Acceptors | 6 |
| Lipinski_Violations | 0 |
| XLogP3 | 0 |
| XLogP | 4.41 |
| logP | 4.2685 |
| PSA | 73.83 |
| MR | 120.266 |
| ABS | 0.55 |
| Solubility | poorly |
| Aggregator | Pass |
| PM7_Heat_of_Formation_kcal_per_mol | 27.7033 |
| PM7_Total_Energy_ev | -4883.45768 |
| PM7_Electronic_Energy_ev | -38266.39748 |
| PM7_Dipole_Debye | 5.76498 |
| PM7_Point_Group | C1 |
| PM7_HOMO_Energy_ev | -8.218 |
| PM7_LUMO_Energy_ev | -1.099 |
| PM7_COSMO_Area_square_ang | 477.77 |
| PM7_COSMO_Volue_cubic_ang | 525.28 |
| PM7_Electron_Affinity_ev | 1.099 |
| PM7_Ionization_Energy_ev | 8.218 |
| PM7_Energy_Gap_ev | 7.119 |
| PM7_Global_Hardness_ev | 3.5595 |
| PM7_Global_Softness_ev | 0.2809383340356792 |
| PM7_Chemical_Potential_ev | -4.6585 |
| PM7_Electronigativity_ev | 4.6585 |
| PM7_Back_Donation_Energy_ev | -0.889875 |
| PM7_Electrophilicity_ev | 3.0484088003933136 |
| OPENEYE_Name | (~{E})-3-[4-[[4-chloro-3-[3-[methyl(prop-2-ynyl)amino]propoxy]anilino]methyl]phenyl]prop-2-enehydroxamic acid |
| SMILES | C#CCN(C)CCCOc1cc(ccc1Cl)NCc2ccc(cc2)C=CC(=O)NO |
| Canonical_SMILES | C#CCN(CCCOc1cc(NCc2ccc(cc2)/C=C/C(=O)NO)ccc1Cl)C |
| InChI | 1/C23H26ClN3O3/c1-3-13-27(2)14-4-15-30-22-16-20(10-11-21(22)24)25-17-19-7-5-18(6-8-19)9-12-23(28)26-29/h1,5-12,16,25,29H,4,13-15,17H2,2H3,(H,26,28)/f/h26H |
| InChI_3D | 1S/C23H26ClN3O3/c1-3-13-27(2)14-4-15-30-22-16-20(10-11-21(22)24)25-17-19-7-5-18(6-8-19)9-12-23(28)26-29/h1,5-12,16,25,29H,4,13-15,17H2,2H3,(H,26,28)/b12-9+ |
| AuxInfo | 1/1/N:1,18,2,21,3,4,5,6,15,7,8,16,19,22,23,9,20,10,11,12,14,13,17,30,24,25,26,27,28,29/E:(5,6)(7,8)/F:m/E:m/rA:56cCCCCCCCCCCCCCCCCCCCCCCCNNNOOOClHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:t1;;;d3;s4;;d7;;s3d4;s5d6;s7d9;s9;s8d13;s10;w15;s16;;s2;s11;;s21;s21;s12s20;s17;s18s19s22;d17;s25;s13s23;s14;s1;s3;s4;s5;s6;s7;s8;s9;s15;s16;s18;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s24;s25;s28;/rC:6.0475,-1.4997,0;5.183,-.9972,0;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;.8631,5.5104,0;1.7337,6.013,0;1.7306,4.0079,0;;0,2.0104,0;.866,4.5104,0;2.6012,4.5105,0;2.6071,5.5156,0;0,-1,0;.866,-1.5,0;.866,-2.5,0;2.5864,-.4895,0;4.3184,-.4946,0;0,3.0104,0;3.4598,2.0079,0;3.4568,1.0079,0;3.4627,3.0079,0;0,4.0104,0;1.7321,-3,0;3.4539,.0079,0;0,-3,0;1.7321,-4,0;3.4657,4.0079,0;3.4731,6.0156,0;6.4798,-1.751,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;.4297,5.7598,0;1.7322,6.513,0;1.7299,3.5079,0;-.433,-1.25,0;1.299,-1.25,0;2.3377,-.0558,0;2.8351,-.9233,0;2.1527,-.7382,0;4.5697,-.0623,0;4.0672,-.9269,0;-.5,3.0104,0;.5,3.0104,0;3.9598,2.0065,0;2.9598,2.0094,0;2.9568,1.0094,0;3.9568,1.0065,0;3.9627,3.0064,0;2.9627,3.0094,0;-.433,4.2604,0;2.1651,-2.75,0;2.1651,-4.25,0; |
| Duplicates | CHEMBL5191350_p0_t0 |
| mol2_Path | /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191250-0005191499/CHEMBL5191350_p0_t0.mol2 |
| pdbqt_Path | /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191250-0005191499/CHEMBL5191350_p0_t0.pdbqt |
| sdf_Path | /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191250-0005191499/CHEMBL5191350_p0_t0.sdf |