| DB02968_p7_t0 (3252) |
| Formula | C19H25N3O7S |
| MW | 439.48 |
| InChIKey | USNINKBPBVKHHZ-GXSSWUEZNA-N |
| Entry_Date | 2023-09-01 |
| Net_Charge | 0 |
| Number_Atoms | 57 |
| Number_Heavy_Atoms | 30 |
| Number_Rings | 2 |
| Number_Bonds | 58 |
| Rotat_Bonds | 13 |
| Unbranched_Chain | 2 |
| Chiral_Centers | 4 |
| ONatoms | 10 |
| HB_Donor | 5 |
| HB_Acceptor | 6 |
| OpenEye_HB_Donors | 6 |
| OpenEye_HB_Acceptors | 6 |
| Lipinski_HB_Donors | 3 |
| Lipinski_HB_Acceptors | 10 |
| Lipinski_Violations | 0 |
| XLogP3 | 0 |
| XLogP | -4.38 |
| logP | 0.2298 |
| PSA | 203.04 |
| MR | 116.337 |
| ABS | 0.55 |
| Solubility | very |
| Aggregator | Pass |
| PM7_Heat_of_Formation_kcal_per_mol | -225.33833 |
| PM7_Total_Energy_ev | -5472.21011 |
| PM7_Electronic_Energy_ev | -48450.33 |
| PM7_Dipole_Debye | 17.13985 |
| PM7_Point_Group | C1 |
| PM7_HOMO_Energy_ev | -8.83 |
| PM7_LUMO_Energy_ev | -0.778 |
| PM7_COSMO_Area_square_ang | 387.29 |
| PM7_COSMO_Volue_cubic_ang | 501.05 |
| PM7_Electron_Affinity_ev | 0.778 |
| PM7_Ionization_Energy_ev | 8.83 |
| PM7_Energy_Gap_ev | 8.052 |
| PM7_Global_Hardness_ev | 4.026 |
| PM7_Global_Softness_ev | 0.24838549428713363 |
| PM7_Chemical_Potential_ev | -4.804 |
| PM7_Electronigativity_ev | 4.804 |
| PM7_Back_Donation_Energy_ev | -1.0065 |
| PM7_Electrophilicity_ev | 2.8661718827620466 |
| OPENEYE_Name | (2~{R},4~{S})-2-[(1~{R})-2-[(2~{S})-2-azaniumyl-2-carboxylato-ethoxy]-1-[(~{Z})-(1-hydroxy-2-phenyl-ethylidene)amino]-2-oxo-ethyl]-5,5-dimethyl-thiazolidin-3-ium-4-carboxylate |
| SMILES | c1ccc(cc1)CC(=NC(C(=O)OCC(C(=O)[O-])[NH3+])C2[NH2+]C(C(S2)(C)C)C(=O)[O-])O |
| Canonical_SMILES | O=C([C@H]([C@@H]1[NH2+][C@H](C(S1)(C)C)C(=O)O)/N=C(/Cc1ccccc1)O)OC[C@@H](C(=O)O)[NH3+] |
| InChI | 1/C19H25N3O7S/c1-19(2)14(17(26)27)22-15(30-19)13(18(28)29-9-11(20)16(24)25)21-12(23)8-10-6-4-3-5-7-10/h3-7,11,13-15,22H,8-9,20H2,1-2H3,(H,21,23)(H,24,25)(H,26,27)/f/h20,22-23H |
| InChI_3D | 1S/C19H25N3O7S/c1-19(2)14(17(26)27)22-15(30-19)13(18(28)29-9-11(20)16(24)25)21-12(23)8-10-6-4-3-5-7-10/h3-7,11,13-15,22H,8-9,20H2,1-2H3,(H,21,23)(H,24,25)(H,26,27)/p+2/t11-,13-,14-,15+/m0/s1 |
| AuxInfo | 1/1/N:14,15,1,2,3,4,5,16,17,6,18,8,19,11,12,9,7,10,13,22,20,21,23,24,26,25,28,27,29,30/E:(1,2)(4,5)(6,7)(24,25)(26,27)/F:m/E:m/rA:55cCCCCCCCCCCCCCCCCCCCNN+N+OO-OOOO-OSHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;;;;s7;;s11;s13;s13;s6s8;;s9s17;s10s12;w8s19;s11s12;s18;s8;s9;d7;d9;d10;s7;s10s17;s12s13;s1;s2;s3;s4;s5;s11;s12;s14;s14;s14;s15;s15;s15;s16;s16;s17;s17;s18;s19;s21;s22;s22;s21;s22;s23;/rC:3.8244,7.0206,0;2.8244,7.0245,0;4.3261,6.1555,0;2.3209,6.1544,0;3.8226,5.2854,0;2.8175,5.2805,0;.1814,-1.7406,0;1.8157,3.5495,0;5.7779,1.6795,0;2.6795,1.3165,0;;1.3131,.9519,0;-.3065,.9519,0;-1.9057,.2411,0;-.8077,1.8172,0;2.3166,4.415,0;4.4115,1.3148,0;5.2771,.8139,0;1.814,1.8174,0;2.3148,2.6829,0;1.0014,0,0;6.1426,.3131,0;.8157,3.5505,0;6.7779,1.6784,0;-.6282,-2.3276,0;5.2788,2.546,0;2.6785,.3165,0;1.0946,-2.1481,0;3.546,1.8157,0;.5007,1.5426,0;4.0749,7.4533,0;2.5755,7.4581,0;4.8261,6.1557,0;1.8209,6.1564,0;4.0734,4.8529,0;-.4893,-.1031,0;1.7695,.7478,0;-1.7026,-.2158,0;-2.1087,.698,0;-2.3626,.038,0;-1.2404,1.5666,0;-.375,2.0678,0;-1.0583,2.2499,0;1.8838,4.6654,0;2.7494,4.1646,0;4.1611,.882,0;4.662,1.7476,0;5.0266,.3812,0;1.3812,2.0679,0;1.4903,-.1047,0;5.8922,-.1197,0;6.393,.7458,0;.9488,-.4972,0;6.5753,.0626,0;.5662,3.9837,0; |
| Duplicates | DB02968_p7_t0 |
| mol2_Path | /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002750-0000002999/DB02968_p7_t0.mol2 |
| pdbqt_Path | /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002750-0000002999/DB02968_p7_t0.pdbqt |
| sdf_Path | /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002750-0000002999/DB02968_p7_t0.sdf |