| CHEMBL107449_s0_p0_t1 (7949) |
| Formula | C23H26N3O9 |
| MW | 488.47 |
| InChIKey | YGBGOBRRVFAVGC-TWLRDFGLNA-O |
| Entry_Date | 2023-09-01 |
| Net_Charge | 1 |
| Number_Atoms | 61 |
| Number_Heavy_Atoms | 35 |
| Number_Rings | 2 |
| Number_Bonds | 62 |
| Rotat_Bonds | 15 |
| Unbranched_Chain | 2 |
| Chiral_Centers | 0 |
| ONatoms | 12 |
| HB_Donor | 2 |
| HB_Acceptor | 5 |
| OpenEye_HB_Donors | 4 |
| OpenEye_HB_Acceptors | 4 |
| Lipinski_HB_Donors | 3 |
| Lipinski_HB_Acceptors | 12 |
| Lipinski_Violations | 1 |
| XLogP3 | 0 |
| XLogP | 1.47 |
| logP | 1.7541 |
| PSA | 178.54 |
| MR | 121.888 |
| ABS | 0.55 |
| Solubility | soluble |
| Aggregator | Pass |
| PM7_Heat_of_Formation_kcal_per_mol | -129.12418 |
| PM7_Total_Energy_ev | -6383.55959 |
| PM7_Electronic_Energy_ev | -60348.6654 |
| PM7_Dipole_Debye | 9.11785 |
| PM7_Point_Group | C1 |
| PM7_HOMO_Energy_ev | -11.702 |
| PM7_LUMO_Energy_ev | -4.093 |
| PM7_COSMO_Area_square_ang | 423.84 |
| PM7_COSMO_Volue_cubic_ang | 560.38 |
| PM7_Electron_Affinity_ev | 4.093 |
| PM7_Ionization_Energy_ev | 11.702 |
| PM7_Energy_Gap_ev | 7.609 |
| PM7_Global_Hardness_ev | 3.8045 |
| PM7_Global_Softness_ev | 0.2628466289919832 |
| PM7_Chemical_Potential_ev | -7.8975 |
| PM7_Electronigativity_ev | 7.8975 |
| PM7_Back_Donation_Energy_ev | -0.951125 |
| PM7_Electrophilicity_ev | 8.196938658167959 |
| OPENEYE_Name | (~{Z})-[amino-[4-[[2-[3,4-bis(2-methoxy-2-oxo-ethoxy)phenyl]-2-oxo-ethyl]-methyl-carbamoyl]phenyl]methylene]-hydroxy-ammonium |
| SMILES | c1cc(ccc1C(=[NH+]O)N)C(=O)N(C)CC(=O)c2ccc(c(c2)OCC(=O)OC)OCC(=O)OC |
| Canonical_SMILES | COC(=O)COc1cc(ccc1OCC(=O)OC)C(=O)CN(C(=O)c1ccc(cc1)/C(=[NH]/O)/N)C |
| InChI | 1/C23H25N3O9/c1-26(23(30)15-6-4-14(5-7-15)22(24)25-31)11-17(27)16-8-9-18(34-12-20(28)32-2)19(10-16)35-13-21(29)33-3/h4-10,31H,11-13H2,1-3H3,(H2,24,25)/p+1/fC23H26N3O9/h25H,24H2/q+1 |
| InChI_3D | 1S/C23H26N3O9/c1-26(23(30)15-6-4-14(5-7-15)22(24)25-31)11-17(27)16-8-9-18(34-12-20(28)32-2)19(10-16)35-13-21(29)33-3/h4-10,25,31H,11-13,24H2,1-3H3/b25-22- |
| AuxInfo | 1/1/N:18,19,20,1,2,3,4,5,6,7,21,22,23,8,9,10,13,11,12,16,17,14,15,24,26,25,27,29,30,28,31,34,35,32,33/E:(4,5)(6,7)/F:m/E:m/rA:61nCCCCCCCCCCCCCCCCCCCCCCCNNN+OOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;;d5;;s1d2;s3d4;s5d7;s6;s7d11;s10;s8;s9;;;;;;s13;s16;s17;s14;s15s18s21;w14;d13;d15;d16;d17;s26;s11s22;s12s23;s16s19;s17s20;s1;s2;s3;s4;s5;s6;s7;s18;s18;s18;s19;s19;s19;s20;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s26;s31;/rC:-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;.0015,7.0104,0;.8653,7.5142,0;.8713,5.5091,0;;0,2.0104,0;0,6.0104,0;1.7366,7.0129,0;1.744,6.0078,0;-.866,5.5104,0;0,-1,0;0,3.0104,0;2.5916,9.5167,0;4.3413,6.5115,0;-1.7321,3.0104,0;1.719,11.0128,0;6.0734,6.514,0;-.866,4.5104,0;2.596,8.5167,0;3.476,6.0103,0;.866,-1.5,0;-.866,3.5104,0;-.866,-1.5,0;-1.7321,6.0104,0;.866,3.5104,0;3.4554,10.0205,0;4.3399,7.5115,0;-.866,-2.5,0;2.6004,7.5167,0;2.6107,5.509,0;1.7234,10.0128,0;5.2081,6.0128,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;-.4319,7.2598,0;.8639,8.0142,0;.8705,5.0091,0;-1.4821,2.5774,0;-1.9821,3.4434,0;-2.1651,2.7604,0;1.219,11.0106,0;2.219,11.015,0;1.7168,11.5128,0;6.324,6.0814,0;5.8227,6.9467,0;6.506,6.7647,0;-.366,4.5104,0;-1.366,4.5104,0;3.096,8.5189,0;2.096,8.5145,0;3.7266,5.5776,0;3.2254,6.4429,0;1.299,-1.25,0;.866,-2,0;-1.299,-1.25,0;-1.299,-2.75,0; |
| Duplicates | CHEMBL107449_s0_p0_t1;CHEMBL107449_s0_p7_t0;CHEMBL107449_s0_p7_t1 |
| mol2_Path | /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107250-0000107499/CHEMBL107449_s0_p0_t1.mol2 |
| pdbqt_Path | /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107250-0000107499/CHEMBL107449_s0_p0_t1.pdbqt |
| sdf_Path | /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107250-0000107499/CHEMBL107449_s0_p0_t1.sdf |