| CHEMBL100966_p7 (1020) |
| Formula | C18H30N3O6 |
| MW | 384.45 |
| InChIKey | UERNDUXVRTZBPS-GUONIUPANA-M |
| Entry_Date | 2023-09-01 |
| Net_Charge | -1 |
| Number_Atoms | 59 |
| Number_Heavy_Atoms | 27 |
| Number_Rings | 1 |
| Number_Bonds | 59 |
| Rotat_Bonds | 15 |
| Unbranched_Chain | 8 |
| Chiral_Centers | 3 |
| ONatoms | 9 |
| HB_Donor | 3 |
| HB_Acceptor | 6 |
| OpenEye_HB_Donors | 2 |
| OpenEye_HB_Acceptors | 6 |
| Lipinski_HB_Donors | 1 |
| Lipinski_HB_Acceptors | 9 |
| Lipinski_Violations | 0 |
| XLogP3 | 0 |
| XLogP | -2.39 |
| logP | 0.3651 |
| PSA | 131.83 |
| MR | 108.54 |
| ABS | 0.55 |
| Solubility | soluble |
| Aggregator | Pass |
| PM7_Heat_of_Formation_kcal_per_mol | -326.26556 |
| PM7_Total_Energy_ev | -4949.95881 |
| PM7_Electronic_Energy_ev | -41336.1572 |
| PM7_Dipole_Debye | 12.00551 |
| PM7_Point_Group | C1 |
| PM7_HOMO_Energy_ev | -6.104 |
| PM7_LUMO_Energy_ev | 2.267 |
| PM7_COSMO_Area_square_ang | 408.76 |
| PM7_COSMO_Volue_cubic_ang | 475.62 |
| PM7_Electron_Affinity_ev | -2.267 |
| PM7_Ionization_Energy_ev | 6.104 |
| PM7_Energy_Gap_ev | 8.371 |
| PM7_Global_Hardness_ev | 4.1855 |
| PM7_Global_Softness_ev | 0.23892008123282762 |
| PM7_Chemical_Potential_ev | -1.9185 |
| PM7_Electronigativity_ev | 1.9185 |
| PM7_Back_Donation_Energy_ev | -1.046375 |
| PM7_Electrophilicity_ev | 0.4396896726794887 |
| OPENEYE_Name | (4~{S})-3-[(2~{R})-2-[[(1~{S})-1-carboxylatononyl]ammonio]propanoyl]-1-methyl-2-oxo-imidazolidine-4-carboxylate |
| SMILES | C1(=O)N(C(CN1C)C(=O)[O-])C(=O)C(C)[NH2+]C(C(=O)[O-])CCCCCCCC |
| Canonical_SMILES | CCCCCCCC[C@@H](C(=O)O)[NH2+][C@@H](C(=O)N1[C@@H](CN(C1=O)C)C(=O)O)C |
| InChI | 1/C18H31N3O6/c1-4-5-6-7-8-9-10-13(16(23)24)19-12(2)15(22)21-14(17(25)26)11-20(3)18(21)27/h12-14,19H,4-11H2,1-3H3,(H,23,24)(H,25,26)/p-1/fC18H30N3O6/h19H/q-1 |
| InChI_3D | 1S/C18H31N3O6/c1-4-5-6-7-8-9-10-13(16(23)24)19-12(2)15(22)21-14(17(25)26)11-20(3)18(21)27/h12-14,19H,4-11H2,1-3H3,(H,23,24)(H,25,26)/p+1/t12-,13+,14+/m1/s1 |
| AuxInfo | 1/1/N:7,8,9,10,11,12,13,14,15,16,5,17,18,6,3,4,2,1,21,20,19,24,25,27,23,26,22/E:(23,24)(25,26)/F:m/E:m/rA:57cCCCCCCCCCCCCCCCCCCNNN+OOOOO-O-HHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s2s5;;;;s7;s10;s11;s12;s13;s14;s15;s3s8;s4s16;s1s3s6;s1s5s9;s17s18;d1;d2;d3;d4;s2;s4;s5;s5;s6;s7;s7;s7;s8;s8;s8;s9;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s18;s21;s21;/rC:1.3131,.9519,0;-1.9057,.2411,0;.4992,2.5426,0;-2.5999,3.1718,0;;-.3065,.9519,0;-9.0355,8.028,0;.1311,3.9081,0;1.5883,-.8097,0;-8.1687,7.5294,0;-7.3019,7.0307,0;-6.4351,6.532,0;-5.5683,6.0333,0;-4.7016,5.5347,0;-3.8348,5.036,0;-2.968,4.5373,0;-.3676,3.0413,0;-2.1012,4.0386,0;.5007,1.5426,0;1.0014,0,0;-1.2344,3.54,0;2.2646,1.2597,0;-2.7143,.8294,0;1.3644,3.0439,0;-3.5999,3.1703,0;-2.0108,-.7533,0;-2.0985,2.3066,0;.0518,-.4973,0;-.4893,-.1031,0;-.5571,1.3846,0;-9.2848,7.5946,0;-8.7862,8.4614,0;-9.4689,8.2774,0;-.3023,4.1574,0;.5645,3.6587,0;.3804,4.3415,0;1.1834,-1.1031,0;1.9931,-.5163,0;1.8817,-1.2145,0;-7.9194,7.9628,0;-8.4181,7.096,0;-7.0526,7.4641,0;-7.5513,6.5973,0;-6.1858,6.9654,0;-6.6845,6.0986,0;-5.319,6.4667,0;-5.8177,5.5999,0;-4.4522,5.968,0;-4.9509,5.1013,0;-3.5854,5.4694,0;-4.0841,4.6026,0;-2.7186,4.9707,0;-3.2173,4.1039,0;-.617,2.6079,0;-1.8519,4.472,0;-1.4837,3.1066,0;-.9851,3.9733,0; |
| Duplicates | CHEMBL100966_p7;CHEMBL101360_p7 |
| mol2_Path | /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100750-0000100999/CHEMBL100966_p7.mol2 |
| pdbqt_Path | /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100750-0000100999/CHEMBL100966_p7.pdbqt |
| sdf_Path | /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100750-0000100999/CHEMBL100966_p7.sdf |