| DB12462 (10222) |
| Formula | C23H26ClNO5 |
| MW | 431.92 |
| InChIKey | NPDKXVKJRHPDQT-HXTKINSTNA-N |
| Entry_Date | 2023-09-01 |
| Net_Charge | 0 |
| Number_Atoms | 56 |
| Number_Heavy_Atoms | 30 |
| Number_Rings | 3 |
| Number_Bonds | 58 |
| Rotat_Bonds | 11 |
| Unbranched_Chain | 3 |
| Chiral_Centers | 0 |
| ONatoms | 6 |
| HB_Donor | 1 |
| HB_Acceptor | 3 |
| OpenEye_HB_Donors | 1 |
| OpenEye_HB_Acceptors | 3 |
| Lipinski_HB_Donors | 1 |
| Lipinski_HB_Acceptors | 6 |
| Lipinski_Violations | 0 |
| XLogP3 | 0 |
| XLogP | 4.88 |
| logP | 5.5223 |
| PSA | 76.07 |
| MR | 116.384 |
| ABS | 0.55 |
| Solubility | very |
| Aggregator | Pass |
| PM7_Heat_of_Formation_kcal_per_mol | -179.10177 |
| PM7_Total_Energy_ev | -5105.70128 |
| PM7_Electronic_Energy_ev | -42228.00844 |
| PM7_Dipole_Debye | 5.56718 |
| PM7_Point_Group | C1 |
| PM7_HOMO_Energy_ev | -8.846 |
| PM7_LUMO_Energy_ev | -0.395 |
| PM7_COSMO_Area_square_ang | 439.36 |
| PM7_COSMO_Volue_cubic_ang | 511.75 |
| PM7_Electron_Affinity_ev | 0.395 |
| PM7_Ionization_Energy_ev | 8.846 |
| PM7_Energy_Gap_ev | 8.451 |
| PM7_Global_Hardness_ev | 4.2255 |
| PM7_Global_Softness_ev | 0.23665838362323985 |
| PM7_Chemical_Potential_ev | -4.6205 |
| PM7_Electronigativity_ev | 4.6205 |
| PM7_Back_Donation_Energy_ev | -1.056375 |
| PM7_Electrophilicity_ev | 2.526212312152408 |
| OPENEYE_Name | 2-[[4-[[(4-chlorophenyl)-phenyl-carbamoyl]oxymethyl]cyclohexyl]methoxy]acetic acid |
| SMILES | c1ccc(cc1)N(c2ccc(cc2)Cl)C(=O)OCC3CCC(CC3)COCC(=O)O |
| Canonical_SMILES | OC(=O)COC[C@@H]1CC[C@H](CC1)COC(=O)N(c1ccc(cc1)Cl)c1ccccc1 |
| InChI | 1/C23H26ClNO5/c24-19-10-12-21(13-11-19)25(20-4-2-1-3-5-20)23(28)30-15-18-8-6-17(7-9-18)14-29-16-22(26)27/h1-5,10-13,17-18H,6-9,14-16H2,(H,26,27)/f/h26H |
| InChI_3D | 1S/C23H26ClNO5/c24-19-10-12-21(13-11-19)25(20-4-2-1-3-5-20)23(28)30-15-18-8-6-17(7-9-18)14-29-16-22(26)27/h1-5,10-13,17-18H,6-9,14-16H2,(H,26,27)/t17-,18- |
| AuxInfo | 1/1/N:1,2,3,4,5,17,18,15,16,8,9,6,7,23,22,21,20,19,12,10,11,13,14,30,24,25,27,26,29,28/E:(2,3)(4,5)(6,7)(8,9)(10,11)(12,13)(26,27)/F:1,2,3,4,5,17,18,15,16,8,9,6,7,23,22,21,20,19,12,10,11,13,14,30,24,27,25,26,29,28/E:(2,3)(4,5)(6,7)(8,9)(10,11)(12,13)/rA:56nCCCCCCCCCCCCCCCCCCCCCCCNOOOOOClHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;;d6;s7;d4s5;s6d7;s8d9;;;;;s15;s16;s15s16;s17s18;s13;s19;s20;s10s11s14;d13;d14;s13;s14s22;s21s23;s12;s1;s2;s3;s4;s5;s6;s7;s8;s9;s15;s15;s16;s16;s17;s17;s18;s18;s19;s20;s21;s21;s22;s22;s23;s23;s27;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;-1.7306,3.7579,0;-.8631,5.2604,0;-2.6012,4.2605,0;-1.7337,5.763,0;0,2.0104,0;-.866,4.2604,0;-2.6071,5.2656,0;9.3344,8.6753,0;.866,4.2604,0;3.8874,7.404,0;3.5878,5.695,0;4.8775,7.2304,0;4.5779,5.5214,0;3.2476,6.6354,0;5.2278,6.2882,0;8.4699,8.1727,0;1.732,5.7604,0;6.7408,7.1677,0;0,3.7604,0;10.2019,8.1778,0;1.7321,3.7604,0;9.3315,9.6753,0;.866,5.2604,0;7.6053,7.6702,0;-3.4731,5.7656,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;-1.7299,3.2579,0;-.4297,5.5098,0;-3.0334,4.0092,0;-1.7322,6.263,0;3.4537,7.6527,0;4.0575,7.8741,0;3.5878,5.195,0;3.0953,5.6087,0;4.8761,7.7304,0;5.3695,7.3196,0;5.0102,5.2701,0;4.4064,5.0517,0;2.9255,7.0178,0;5.5488,5.9049,0;8.7211,7.7405,0;8.2186,8.605,0;1.982,5.3274,0;1.482,6.1934,0;6.4895,7.5999,0;6.992,6.7354,0;9.7638,9.9265,0; |
| Duplicates | DB12462 |
| mol2_Path | /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012250-0000012499/DB12462.mol2 |
| pdbqt_Path | /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012250-0000012499/DB12462.pdbqt |
| sdf_Path | /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012250-0000012499/DB12462.sdf |