| CHEMBL100413_p0 (436) |
| Formula | C24H27N3O6 |
| MW | 453.49 |
| InChIKey | JUKHDGIMURKPAP-SCXYCHFONA-N |
| Entry_Date | 2023-09-01 |
| Net_Charge | 0 |
| Number_Atoms | 60 |
| Number_Heavy_Atoms | 33 |
| Number_Rings | 3 |
| Number_Bonds | 62 |
| Rotat_Bonds | 13 |
| Unbranched_Chain | 2 |
| Chiral_Centers | 3 |
| ONatoms | 9 |
| HB_Donor | 3 |
| HB_Acceptor | 6 |
| OpenEye_HB_Donors | 3 |
| OpenEye_HB_Acceptors | 5 |
| Lipinski_HB_Donors | 3 |
| Lipinski_HB_Acceptors | 9 |
| Lipinski_Violations | 0 |
| XLogP3 | 0 |
| XLogP | -3.7 |
| logP | 2.2348 |
| PSA | 127.25 |
| MR | 127.414 |
| ABS | 0.55 |
| Solubility | soluble |
| Aggregator | Pass |
| PM7_Heat_of_Formation_kcal_per_mol | -204.59456 |
| PM7_Total_Energy_ev | -5643.35891 |
| PM7_Electronic_Energy_ev | -49834.81097 |
| PM7_Dipole_Debye | 5.60293 |
| PM7_Point_Group | C1 |
| PM7_HOMO_Energy_ev | -9.527 |
| PM7_LUMO_Energy_ev | -0.389 |
| PM7_COSMO_Area_square_ang | 460.22 |
| PM7_COSMO_Volue_cubic_ang | 551.14 |
| PM7_Electron_Affinity_ev | 0.389 |
| PM7_Ionization_Energy_ev | 9.527 |
| PM7_Energy_Gap_ev | 9.138 |
| PM7_Global_Hardness_ev | 4.569 |
| PM7_Global_Softness_ev | 0.2188662727073758 |
| PM7_Chemical_Potential_ev | -4.958 |
| PM7_Electronigativity_ev | 4.958 |
| PM7_Back_Donation_Energy_ev | -1.14225 |
| PM7_Electrophilicity_ev | 2.6900595316261766 |
| OPENEYE_Name | (4~{S})-1-benzyl-3-[(2~{S})-2-[[(1~{S})-1-carboxy-3-phenyl-propyl]amino]propanoyl]-2-oxo-imidazolidine-4-carboxylic acid |
| SMILES | c1ccc(cc1)CCC(C(=O)O)NC(C(=O)N2C(=O)N(CC2C(=O)O)Cc3ccccc3)C |
| Canonical_SMILES | OC(=O)[C@@H](N[C@H](C(=O)N1[C@@H](CN(C1=O)Cc1ccccc1)C(=O)O)C)CCc1ccccc1 |
| InChI | 1/C24H27N3O6/c1-16(25-19(22(29)30)13-12-17-8-4-2-5-9-17)21(28)27-20(23(31)32)15-26(24(27)33)14-18-10-6-3-7-11-18/h2-11,16,19-20,25H,12-15H2,1H3,(H,29,30)(H,31,32)/f/h29,31H |
| InChI_3D | 1S/C24H27N3O6/c1-16(25-19(22(29)30)13-12-17-8-4-2-5-9-17)21(28)27-20(23(31)32)15-26(24(27)33)14-18-10-6-3-7-11-18/h2-11,16,19-20,25H,12-15H2,1H3,(H,29,30)(H,31,32)/t16-,19-,20-/m0/s1 |
| AuxInfo | 1/1/N:19,1,2,3,4,5,6,7,8,9,10,20,22,21,17,23,11,12,24,18,15,16,14,13,27,26,25,30,31,33,29,32,28/E:(4,5)(6,7)(8,9)(10,11)(29,30)(31,32)/F:19,1,2,3,4,5,6,7,8,9,10,20,22,21,17,23,11,12,24,18,15,16,14,13,27,26,25,30,33,31,32,29,28/E:(4,5)(6,7)(8,9)(10,11)/rA:60cCCCCCCCCCCCCCCCCCCCCCCCCNNNOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s1;d2;s2;s3;d4;s5;d6;d7s8;d9s10;;;;;;s14s17;;s11;s12;s20;s15s19;s16s22;s13s15s18;s13s17s21;s23s24;d13;d14;d15;d16;s14;s16;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s17;s17;s18;s19;s19;s19;s20;s20;s21;s21;s22;s22;s23;s24;s27;s32;s33;/rC:5.595,7.3895,0;3.3549,-3.2472,0;6.0989,6.5257,0;4.595,7.3909,0;2.3606,-3.3535,0;3.7654,-2.3353,0;5.5976,5.6544,0;4.0937,6.5196,0;1.7707,-2.5396,0;3.1755,-1.5214,0;4.5925,5.6469,0;2.1751,-1.6194,0;1.3131,.9519,0;-1.9057,.2411,0;.4992,2.5426,0;3.9633,2.5479,0;;-.3065,.9519,0;.8631,3.9092,0;4.0938,4.7801,0;1.5883,-.8097,0;3.5952,3.9134,0;1.3644,3.0439,0;3.0965,3.0466,0;.5007,1.5426,0;1.0014,0,0;2.2297,3.5452,0;2.2646,1.2597,0;-2.0108,-.7533,0;-.3676,3.0413,0;4.8285,3.0492,0;-2.7143,.8294,0;3.9648,1.5479,0;5.8444,7.8229,0;3.6484,-3.652,0;6.5989,6.5272,0;4.345,7.8239,0;2.1573,-3.8103,0;4.2628,-2.2843,0;5.8496,5.2225,0;3.5937,6.5203,0;1.2735,-2.5927,0;3.3807,-1.0654,0;.0518,-.4973,0;-.4893,-.1031,0;-.5571,1.3846,0;1.2957,4.1598,0;.4305,3.6585,0;.6124,4.3418,0;4.5272,4.5308,0;3.6604,5.0295,0;1.1834,-1.1031,0;1.9931,-.5163,0;4.0286,3.664,0;3.1618,4.1627,0;1.6151,2.6113,0;2.8471,2.6132,0;2.2289,4.0452,0;-3.1712,.6263,0;3.5322,1.2972,0; |
| Duplicates | CHEMBL100413_p0;CHEMBL100586_p0 |
| mol2_Path | /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100250-0000100499/CHEMBL100413_p0.mol2 |
| pdbqt_Path | /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100250-0000100499/CHEMBL100413_p0.pdbqt |
| sdf_Path | /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100250-0000100499/CHEMBL100413_p0.sdf |