| DB02537_p0_t1 (2812) |
| Formula | C20H22N2O6 |
| MW | 386.4 |
| InChIKey | SCMNNXZNGARYQT-PKSOQXRJNA-N |
| Entry_Date | 2023-09-01 |
| Net_Charge | 0 |
| Number_Atoms | 51 |
| Number_Heavy_Atoms | 28 |
| Number_Rings | 2 |
| Number_Bonds | 52 |
| Rotat_Bonds | 12 |
| Unbranched_Chain | 3 |
| Chiral_Centers | 1 |
| ONatoms | 8 |
| HB_Donor | 4 |
| HB_Acceptor | 5 |
| OpenEye_HB_Donors | 5 |
| OpenEye_HB_Acceptors | 3 |
| Lipinski_HB_Donors | 3 |
| Lipinski_HB_Acceptors | 8 |
| Lipinski_Violations | 0 |
| XLogP3 | 0 |
| XLogP | -1.92 |
| logP | 1.3843 |
| PSA | 144.06 |
| MR | 105.614 |
| ABS | 0.55 |
| Solubility | highly |
| Aggregator | Pass |
| PM7_Heat_of_Formation_kcal_per_mol | -178.47873 |
| PM7_Total_Energy_ev | -4896.39912 |
| PM7_Electronic_Energy_ev | -38580.24691 |
| PM7_Dipole_Debye | 13.54084 |
| PM7_Point_Group | C1 |
| PM7_HOMO_Energy_ev | -8.855 |
| PM7_LUMO_Energy_ev | -0.828 |
| PM7_COSMO_Area_square_ang | 383.64 |
| PM7_COSMO_Volue_cubic_ang | 448.42 |
| PM7_Electron_Affinity_ev | 0.828 |
| PM7_Ionization_Energy_ev | 8.855 |
| PM7_Energy_Gap_ev | 8.027 |
| PM7_Global_Hardness_ev | 4.0135 |
| PM7_Global_Softness_ev | 0.24915908807773762 |
| PM7_Chemical_Potential_ev | -4.8415 |
| PM7_Electronigativity_ev | 4.8415 |
| PM7_Back_Donation_Energy_ev | -1.003375 |
| PM7_Electrophilicity_ev | 2.920159742120344 |
| OPENEYE_Name | (2~{S})-2-azaniumyl-3-[2,4-dihydroxy-5-[(~{E})-[1-[(4-methylphenoxy)methyl]-3-oxo-propylidene]amino]phenyl]propanoate |
| SMILES | c1cc(ccc1C)OCC(=Nc2cc(c(cc2O)O)CC(C(=O)[O-])[NH3+])CC=O |
| Canonical_SMILES | O=CC/C(=Nc1cc(C[C@@H](C(=O)O)[NH3+])c(cc1O)O)/COc1ccc(cc1)C |
| InChI | 1/C20H22N2O6/c1-12-2-4-15(5-3-12)28-11-14(6-7-23)22-17-9-13(8-16(21)20(26)27)18(24)10-19(17)25/h2-5,7,9-10,16,24-25H,6,8,11,21H2,1H3,(H,26,27)/f/h21H |
| InChI_3D | 1S/C20H22N2O6/c1-12-2-4-15(5-3-12)28-11-14(6-7-23)22-17-9-13(8-16(21)20(26)27)18(24)10-19(17)25/h2-5,7,9-10,16,24-25H,6,8,11,21H2,1H3,(H,26,27)/p+1/b22-14+/t16-/m0/s1 |
| AuxInfo | 1/1/N:16,1,2,3,4,18,13,17,5,6,19,7,8,14,10,20,9,11,12,15,22,21,24,26,27,23,25,28/E:(2,3)(4,5)(26,27)/F:m/E:m/rA:50cCCCCCCCCCCCCCCCCCCCCNN+O-OOOOOHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;;;s1d2;d5;s5;s3d4;d6s8;s6d9;;;;s7;s8;s13s14;s14;s15s17;s9w14;s20;s15;d13;d15;s11;s12;s10s19;s1;s2;s3;s4;s5;s6;s13;s16;s16;s16;s17;s17;s18;s18;s19;s19;s20;s22;s22;s22;s26;s27;/rC:-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;-3.4611,5.0156,0;-5.1991,4.0155,0;;-4.3272,5.5157,0;-3.4641,4.0104,0;0,2.0104,0;-5.1961,5.0207,0;-4.3331,3.5053,0;-1.7321,6.0104,0;-1.7321,4.0104,0;-5.3213,7.5186,0;0,-1,0;-4.3242,6.5156,0;-1.7321,5.0104,0;-.866,3.5104,0;-4.3213,7.5156,0;-2.5981,3.5104,0;-4.3183,8.5156,0;-5.8187,8.3861,0;-.866,6.5104,0;-5.8238,6.654,0;-6.0599,5.5245,0;-4.336,2.5053,0;0,3.0104,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;-3.0277,5.2649,0;-5.6336,3.7681,0;-2.1651,6.2604,0;.5,-1,0;0,-1.5,0;-.5,-1,0;-3.8242,6.5142,0;-4.8242,6.5171,0;-1.2321,5.0104,0;-2.2321,5.0104,0;-.616,3.9434,0;-1.116,3.0774,0;-3.8213,7.5142,0;-3.8183,8.5142,0;-4.8183,8.5171,0;-4.3168,9.0156,0;-6.4941,5.2764,0;-3.9038,2.254,0; |
| Duplicates | DB02537_p0_t1;DB02537_p7_t1 |
| mol2_Path | /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002500-0000002749/DB02537_p0_t1.mol2 |
| pdbqt_Path | /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002500-0000002749/DB02537_p0_t1.pdbqt |
| sdf_Path | /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002500-0000002749/DB02537_p0_t1.sdf |