| DB02307_p0 (2576) |
| Formula | C23H27N3O6 |
| MW | 441.48 |
| InChIKey | FOJUHLDAXGNCIP-PZEOKHBWNA-N |
| Entry_Date | 2023-09-01 |
| Net_Charge | 0 |
| Number_Atoms | 59 |
| Number_Heavy_Atoms | 32 |
| Number_Rings | 2 |
| Number_Bonds | 60 |
| Rotat_Bonds | 16 |
| Unbranched_Chain | 2 |
| Chiral_Centers | 3 |
| ONatoms | 9 |
| HB_Donor | 5 |
| HB_Acceptor | 6 |
| OpenEye_HB_Donors | 6 |
| OpenEye_HB_Acceptors | 5 |
| Lipinski_HB_Donors | 5 |
| Lipinski_HB_Acceptors | 9 |
| Lipinski_Violations | 0 |
| XLogP3 | 0 |
| XLogP | -2.12 |
| logP | 2.2002 |
| PSA | 158.82 |
| MR | 116.219 |
| ABS | 0.55 |
| Solubility | soluble |
| Aggregator | Pass |
| PM7_Heat_of_Formation_kcal_per_mol | -232.28701 |
| PM7_Total_Energy_ev | -5521.3396 |
| PM7_Electronic_Energy_ev | -48458.53898 |
| PM7_Dipole_Debye | 2.5093 |
| PM7_Point_Group | C1 |
| PM7_HOMO_Energy_ev | -9.646 |
| PM7_LUMO_Energy_ev | 0.105 |
| PM7_COSMO_Area_square_ang | 444.36 |
| PM7_COSMO_Volue_cubic_ang | 529.57 |
| PM7_Electron_Affinity_ev | -0.105 |
| PM7_Ionization_Energy_ev | 9.646 |
| PM7_Energy_Gap_ev | 9.751 |
| PM7_Global_Hardness_ev | 4.8755 |
| PM7_Global_Softness_ev | 0.20510716849553892 |
| PM7_Chemical_Potential_ev | -4.7705 |
| PM7_Electronigativity_ev | 4.7705 |
| PM7_Back_Donation_Energy_ev | -1.218875 |
| PM7_Electrophilicity_ev | 2.333880653266332 |
| OPENEYE_Name | (3~{S})-4-amino-3-[[(2~{S})-2-[[(1~{S})-1-carboxy-3-phenyl-propyl]amino]-3-phenyl-propanoyl]amino]-4-oxo-butanoic acid |
| SMILES | c1ccc(cc1)CCC(C(=O)O)NC(C(=O)NC(C(=O)N)CC(=O)O)Cc2ccccc2 |
| Canonical_SMILES | OC(=O)C[C@@H](C(=O)N)NC(=O)[C@@H](N[C@H](C(=O)O)CCc1ccccc1)Cc1ccccc1 |
| InChI | 1/C23H27N3O6/c24-21(29)18(14-20(27)28)26-22(30)19(13-16-9-5-2-6-10-16)25-17(23(31)32)12-11-15-7-3-1-4-8-15/h1-10,17-19,25H,11-14H2,(H2,24,29)(H,26,30)(H,27,28)(H,31,32)/f/h26-27,31H,24H2 |
| InChI_3D | 1S/C23H27N3O6/c24-21(29)18(14-20(27)28)26-22(30)19(13-16-9-5-2-6-10-16)25-17(23(31)32)12-11-15-7-3-1-4-8-15/h1-10,17-19,25H,11-14H2,(H2,24,29)(H,26,30)(H,27,28)(H,31,32)/t17-,18-,19-/m0/s1 |
| AuxInfo | 1/1/N:1,2,3,4,5,6,7,8,9,10,17,20,18,19,11,12,23,21,22,15,13,14,16,24,26,25,29,31,27,28,30,32/E:(3,4)(5,6)(7,8)(9,10)(27,28)(31,32)/F:1,2,3,4,5,6,7,8,9,10,17,20,18,19,11,12,23,21,22,15,13,14,16,24,26,25,31,29,27,28,32,30/E:(3,4)(5,6)(7,8)(9,10)/rA:59cCCCCCCCCCCCCCCCCCCCCCCCNNNOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s1;d2;s2;s3;d4;s5;d6;d7s8;d9s10;;;;;s11;s12;s15;s17;s13s19;s14s18;s16s20;s13;s14s21;s22s23;d13;d14;d15;d16;s15;s16;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s17;s17;s18;s18;s19;s19;s20;s20;s21;s22;s23;s24;s24;s25;s26;s31;s32;/rC:;4.9731,3.8712,0;-.8675,.4975,0;.8675,.4975,0;4.976,4.8713,0;4.1085,3.3687,0;-.8675,1.5027,0;.8675,1.5027,0;4.1055,5.3739,0;3.238,3.8713,0;0,2.0104,0;3.2321,4.8764,0;1,8.7425,0;.634,6.3764,0;3.2321,8.8764,0;-1,5.0104,0;0,3.0104,0;2.366,5.3764,0;2.366,8.3764,0;0,4.0104,0;1.5,7.8764,0;1.5,5.8764,0;0,5.0104,0;0,8.7425,0;.634,7.3764,0;1,5.0104,0;1.5,9.6085,0;-.2321,5.8764,0;4.0981,8.3764,0;-1.5,5.8764,0;3.2321,9.8764,0;-1.5,4.1444,0;0,-.5,0;5.4061,3.6212,0;-1.3001,.2469,0;1.3001,.2469,0;5.4094,5.1206,0;4.1092,2.8687,0;-1.3012,1.7514,0;1.3012,1.7514,0;4.107,5.8738,0;2.8057,3.62,0;-.5,3.0104,0;.5,3.0104,0;2.616,5.8094,0;2.116,4.9434,0;2.616,7.9434,0;2.116,8.8094,0;-.5,4.0104,0;.5,4.0104,0;1.75,7.4434,0;1.75,6.3094,0;0,5.5104,0;-.25,8.3094,0;-.25,9.1755,0;.201,7.6264,0;1.25,4.5774,0;3.6651,10.1264,0;-2,4.1444,0; |
| Duplicates | DB02307_p0 |
| mol2_Path | /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002250-0000002499/DB02307_p0.mol2 |
| pdbqt_Path | /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002250-0000002499/DB02307_p0.pdbqt |
| sdf_Path | /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002250-0000002499/DB02307_p0.sdf |