| CHEMBL107471_s0_p0_t1 (7975) |
| Formula | C18H24N4O6 |
| MW | 392.41 |
| InChIKey | IGVCMKIDNIJWLV-BUDVQIAPNA-N |
| Entry_Date | 2023-09-01 |
| Net_Charge | 0 |
| Number_Atoms | 53 |
| Number_Heavy_Atoms | 28 |
| Number_Rings | 2 |
| Number_Bonds | 54 |
| Rotat_Bonds | 11 |
| Unbranched_Chain | 2 |
| Chiral_Centers | 1 |
| ONatoms | 10 |
| HB_Donor | 4 |
| HB_Acceptor | 5 |
| OpenEye_HB_Donors | 5 |
| OpenEye_HB_Acceptors | 5 |
| Lipinski_HB_Donors | 4 |
| Lipinski_HB_Acceptors | 10 |
| Lipinski_Violations | 0 |
| XLogP3 | 0 |
| XLogP | 0.18 |
| logP | 1.2349 |
| PSA | 166.04 |
| MR | 103.506 |
| ABS | 0.55 |
| Solubility | very |
| Aggregator | Pass |
| PM7_Heat_of_Formation_kcal_per_mol | -104.42184 |
| PM7_Total_Energy_ev | -5047.17052 |
| PM7_Electronic_Energy_ev | -38368.37195 |
| PM7_Dipole_Debye | 61.78714 |
| PM7_Point_Group | C1 |
| PM7_HOMO_Energy_ev | -5.982 |
| PM7_LUMO_Energy_ev | -3.698 |
| PM7_COSMO_Area_square_ang | 403.93 |
| PM7_COSMO_Volue_cubic_ang | 458.33 |
| PM7_Electron_Affinity_ev | 3.698 |
| PM7_Ionization_Energy_ev | 5.982 |
| PM7_Energy_Gap_ev | 2.284 |
| PM7_Global_Hardness_ev | 1.142 |
| PM7_Global_Softness_ev | 0.8756567425569177 |
| PM7_Chemical_Potential_ev | -4.84 |
| PM7_Electronigativity_ev | 4.84 |
| PM7_Back_Donation_Energy_ev | -0.2855 |
| PM7_Electrophilicity_ev | 10.256392294220666 |
| OPENEYE_Name | 2-[[1-[(2~{S})-2-[[4-[(~{Z})-amino(hydroxyiminio)methyl]benzoyl]amino]propanoyl]-4-piperidyl]oxy]acetate |
| SMILES | c1cc(ccc1C(=[NH+]O)N)C(=O)NC(C(=O)N2CCC(CC2)OCC(=O)[O-])C |
| Canonical_SMILES | O/[NH]=C(/c1ccc(cc1)C(=O)N[C@H](C(=O)N1CC[C@H](CC1)OCC(=O)O)C)N |
| InChI | 1/C18H24N4O6/c1-11(18(26)22-8-6-14(7-9-22)28-10-15(23)24)20-17(25)13-4-2-12(3-5-13)16(19)21-27/h2-5,11,14,27H,6-10H2,1H3,(H2,19,21)(H,20,25)(H,23,24)/f/h20-21H,19H2 |
| InChI_3D | 1S/C18H25N4O6/c1-11(18(26)22-8-6-14(7-9-22)28-10-15(23)24)20-17(25)13-4-2-12(3-5-13)16(19)21-27/h2-5,11,14,21,27H,6-10,19H2,1H3,(H,20,25)(H,23,24)/b21-16-/t11-/m0/s1 |
| AuxInfo | 1/1/N:16,1,2,3,4,11,12,13,14,17,18,5,6,15,10,7,8,9,20,21,22,19,23,26,24,25,27,28/E:(2,3)(4,5)(6,7)(8,9)(23,24)/F:m/E:m/rA:52cCCCCCCCCCCCCCCCCCCNNNN+O-OOOOOHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;s5;s6;;;;;s11;s12;s11s12;;s10;s9s16;s9s13s14;s7;s8s18;w7;s10;d8;d9;d10;s22;s15s17;s1;s2;s3;s4;s11;s11;s12;s12;s13;s13;s14;s14;s15;s16;s16;s16;s17;s17;s18;s20;s20;s21;s22;s27;/rC:-1.1417,6.9849,0;.3609,7.8524,0;-.6391,6.1144,0;.8635,6.9819,0;-.6392,7.8495,0;.366,6.1085,0;-1.1392,8.7156,0;.866,5.2425,0;0,3.0104,0;2.4077,-2.875,0;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;1.7321,4.0104,0;1.7656,-2.1083,0;.866,3.5104,0;0,2.0104,0;-.6392,9.5816,0;.366,4.3764,0;-2.1392,8.7156,0;3.3926,-2.7023,0;1.866,5.2425,0;-.866,3.5104,0;2.0647,-3.8144,0;-2.6392,9.5816,0;1.1236,-1.3417,0;-1.6417,6.9857,0;.6102,8.2858,0;-.8904,5.6821,0;1.3635,6.9834,0;-1.0376,.0273,0;-1.36,.5838,0;1.36,.5838,0;1.0376,.0273,0;-1.3597,1.4149,0;-1.0404,1.9719,0;1.0404,1.9719,0;1.3597,1.4149,0;-.321,-.3833,0;1.4821,4.4434,0;1.9821,3.5774,0;2.1651,4.2604,0;1.3823,-2.4294,0;2.149,-1.7873,0;1.116,3.0774,0;-.1392,9.5816,0;-.8892,10.0146,0;-.134,4.3764,0;-2.3892,8.2825,0;-3.1392,9.5816,0; |
| Duplicates | CHEMBL107471_s0_p0_t1;CHEMBL107471_s0_p7_t0;CHEMBL107471_s0_p7_t1 |
| mol2_Path | /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107250-0000107499/CHEMBL107471_s0_p0_t1.mol2 |
| pdbqt_Path | /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107250-0000107499/CHEMBL107471_s0_p0_t1.pdbqt |
| sdf_Path | /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107250-0000107499/CHEMBL107471_s0_p0_t1.sdf |