| DB09292 (8942) |
| Formula | C24H29NO5 |
| MW | 411.5 |
| InChIKey | PYNXFZCZUAOOQC-JJFURXLTNA-N |
| Entry_Date | 2023-09-01 |
| Net_Charge | 0 |
| Number_Atoms | 59 |
| Number_Heavy_Atoms | 30 |
| Number_Rings | 2 |
| Number_Bonds | 60 |
| Rotat_Bonds | 14 |
| Unbranched_Chain | 3 |
| Chiral_Centers | 2 |
| ONatoms | 6 |
| HB_Donor | 2 |
| HB_Acceptor | 4 |
| OpenEye_HB_Donors | 2 |
| OpenEye_HB_Acceptors | 3 |
| Lipinski_HB_Donors | 2 |
| Lipinski_HB_Acceptors | 6 |
| Lipinski_Violations | 0 |
| XLogP3 | 0 |
| XLogP | 3.32 |
| logP | 4.2259 |
| PSA | 92.7 |
| MR | 115.78 |
| ABS | 0.55 |
| Solubility | very |
| Aggregator | Pass |
| PM7_Heat_of_Formation_kcal_per_mol | -209.34684 |
| PM7_Total_Energy_ev | -5003.60181 |
| PM7_Electronic_Energy_ev | -42610.75982 |
| PM7_Dipole_Debye | 2.47471 |
| PM7_Point_Group | C1 |
| PM7_HOMO_Energy_ev | -9.154 |
| PM7_LUMO_Energy_ev | -0.248 |
| PM7_COSMO_Area_square_ang | 450.24 |
| PM7_COSMO_Volue_cubic_ang | 525.46 |
| PM7_Electron_Affinity_ev | 0.248 |
| PM7_Ionization_Energy_ev | 9.154 |
| PM7_Energy_Gap_ev | 8.906 |
| PM7_Global_Hardness_ev | 4.453 |
| PM7_Global_Softness_ev | 0.22456770716370986 |
| PM7_Chemical_Potential_ev | -4.701 |
| PM7_Electronigativity_ev | 4.701 |
| PM7_Back_Donation_Energy_ev | -1.11325 |
| PM7_Electrophilicity_ev | 2.4814059061306986 |
| OPENEYE_Name | 4-[[(1~{S},3~{R})-4-ethoxy-3-methyl-4-oxo-1-[(4-phenylphenyl)methyl]butyl]amino]-4-oxo-butanoic acid |
| SMILES | c1ccc(cc1)c2ccc(cc2)CC(CC(C(=O)OCC)C)NC(=O)CCC(=O)O |
| Canonical_SMILES | CCOC(=O)[C@@H](C[C@@H](Cc1ccc(cc1)c1ccccc1)NC(=O)CCC(=O)O)C |
| InChI | 1/C24H29NO5/c1-3-30-24(29)17(2)15-21(25-22(26)13-14-23(27)28)16-18-9-11-20(12-10-18)19-7-5-4-6-8-19/h4-12,17,21H,3,13-16H2,1-2H3,(H,25,26)(H,27,28)/f/h25,27H |
| InChI_3D | 1S/C24H29NO5/c1-3-30-24(29)17(2)15-21(25-22(26)13-14-23(27)28)16-18-9-11-20(12-10-18)19-7-5-4-6-8-19/h4-12,17,21H,3,13-16H2,1-2H3,(H,25,26)(H,27,28)/t17-,21+/m1/s1 |
| AuxInfo | 1/1/N:16,17,22,1,2,3,4,5,8,9,6,7,19,20,21,18,23,12,10,11,24,13,14,15,25,26,27,29,28,30/E:(5,6)(7,8)(9,10)(11,12)(27,28)/F:16,17,22,1,2,3,4,5,8,9,6,7,19,20,21,18,23,12,10,11,24,13,14,15,25,26,29,27,28,30/E:(5,6)(7,8)(9,10)(11,12)/rA:59cCCCCCCCCCCCCCCCCCCCCCCCCNOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;;d6;s7;d4s5;s6d7s10;s8d9;;;;;;s12;s13;s14s19;;s16;s15s17s21;s18s21;s13s24;d13;d14;d15;s14;s15s22;s1;s2;s3;s4;s5;s6;s7;s8;s9;s16;s16;s16;s17;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s24;s25;s29;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;-.8675,3.5079,0;.8675,3.5079,0;-.8675,4.5131,0;.8675,4.5131,0;0,2.0104,0;0,3.0104,0;0,5.0208,0;-1.5,7.8868,0;-4.5,7.8868,0;1,9.0208,0;3.5,8.1548,0;0,10.0208,0;0,6.0208,0;-2.5,7.8868,0;-3.5,7.8868,0;0,8.0208,0;2.5,8.1548,0;0,9.0208,0;0,7.0208,0;-1,7.0208,0;-1,8.7529,0;-5,7.0208,0;1.5,9.8868,0;-5,8.7529,0;1.5,8.1548,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;-1.3001,3.2573,0;1.3001,3.2573,0;-1.3012,4.7618,0;1.3012,4.7618,0;3.5,7.6548,0;3.5,8.6548,0;4,8.1548,0;-.5,10.0208,0;.5,10.0208,0;0,10.5208,0;-.5,6.0208,0;.5,6.0208,0;-2.5,8.3868,0;-2.5,7.3868,0;-3.5,7.3868,0;-3.5,8.3868,0;.5,8.0208,0;-.5,8.0208,0;2.5,8.6548,0;2.5,7.6548,0;-.5,9.0208,0;.5,7.0208,0;-1.25,6.5878,0;-5.5,8.7529,0; |
| Duplicates | DB09292 |
| mol2_Path | /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000009250-0000009499/DB09292.mol2 |
| pdbqt_Path | /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000009250-0000009499/DB09292.pdbqt |
| sdf_Path | /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000009250-0000009499/DB09292.sdf |