| ChEBI29091_t0 (8580) |
| Formula | C19H17N3O7 |
| MW | 399.36 |
| InChIKey | NMMOYDKOFASOBV-JUGDFFBMNA-N |
| Entry_Date | 2023-11-01 |
| Net_Charge | 0 |
| Number_Atoms | 46 |
| Number_Heavy_Atoms | 29 |
| Number_Rings | 3 |
| Number_Bonds | 48 |
| Rotat_Bonds | 11 |
| Unbranched_Chain | 2 |
| Chiral_Centers | 2 |
| ONatoms | 10 |
| HB_Donor | 5 |
| HB_Acceptor | 7 |
| OpenEye_HB_Donors | 5 |
| OpenEye_HB_Acceptors | 4 |
| Lipinski_HB_Donors | 5 |
| Lipinski_HB_Acceptors | 10 |
| Lipinski_Violations | 0 |
| XLogP3 | 0 |
| XLogP | 0.2 |
| logP | 0.7578 |
| PSA | 159.76 |
| MR | 102.868 |
| ABS | 0.55 |
| Solubility | very |
| Aggregator | Pass |
| PM7_Heat_of_Formation_kcal_per_mol | -165.24815 |
| PM7_Total_Energy_ev | -5186.37699 |
| PM7_Electronic_Energy_ev | -41253.24366 |
| PM7_Dipole_Debye | 2.29419 |
| PM7_Point_Group | C1 |
| PM7_HOMO_Energy_ev | -9.382 |
| PM7_LUMO_Energy_ev | -0.795 |
| PM7_COSMO_Area_square_ang | 367.76 |
| PM7_COSMO_Volue_cubic_ang | 456.87 |
| PM7_Electron_Affinity_ev | 0.795 |
| PM7_Ionization_Energy_ev | 9.382 |
| PM7_Energy_Gap_ev | 8.587 |
| PM7_Global_Hardness_ev | 4.2935 |
| PM7_Global_Softness_ev | 0.232910213112845 |
| PM7_Chemical_Potential_ev | -5.0885 |
| PM7_Electronigativity_ev | 5.0885 |
| PM7_Back_Donation_Energy_ev | -1.073375 |
| PM7_Electrophilicity_ev | 3.015352538721323 |
| OPENEYE_Name | (2~{R})-2-[(3~{S})-3-[[(2~{Z})-2-hydroxyimino-2-(4-hydroxyphenyl)acetyl]amino]-2-oxo-azetidin-1-yl]-2-(4-hydroxyphenyl)acetic acid |
| SMILES | c1cc(ccc1C(=NO)C(=O)NC2C(=O)N(C2)C(c3ccc(cc3)O)C(=O)O)O |
| Canonical_SMILES | O/N=C(C(=O)N[C@H]1CN(C1=O)[C@H](c1ccc(cc1)O)C(=O)O)/c1ccc(cc1)O |
| InChI | 1/C19H17N3O7/c23-12-5-1-10(2-6-12)15(21-29)17(25)20-14-9-22(18(14)26)16(19(27)28)11-3-7-13(24)8-4-11/h1-8,14,16,23-24,29H,9H2,(H,20,25)(H,27,28)/f/h20,27H |
| InChI_3D | 1S/C19H17N3O7/c23-12-5-1-10(2-6-12)15(21-29)17(25)20-14-9-22(18(14)26)16(19(27)28)11-3-7-13(24)8-4-11/h1-8,14,16,23-24,29H,9H2,(H,20,25)(H,27,28)/b21-15-/t14-,16+/m0/s1 |
| AuxInfo | 1/1/N:1,2,3,4,5,6,7,8,17,9,10,11,12,18,14,19,15,13,16,22,20,21,26,27,24,23,25,28,29/E:(1,2)(3,4)(5,6)(7,8)(27,28)/F:1,2,3,4,5,6,7,8,17,9,10,11,12,18,14,19,15,13,16,22,20,21,26,27,24,23,28,25,29/E:(1,2)(3,4)(5,6)(7,8)/rA:46cCCCCCCCCCCCCCCCCCCCNNNOOOOOOOHHHHHHHHHHHHHHHHH/rB:;;;d1;s2;d3;s4;s1d2;s3d4;s5d6;s7d8;;s9;s14;;;s13s17;s10s16;w14;s13s17s19;s15s18;d13;d15;d16;s11;s12;s16;s20;s1;s2;s3;s4;s5;s6;s7;s8;s17;s17;s18;s19;s22;s26;s27;s28;s29;/rC:-1.7534,-4.7411,0;-2.6132,-3.2342,0;4.4563,3.1905,0;3.2358,4.4235,0;-2.6264,-5.2393,0;-3.4863,-3.7323,0;5.1707,3.8976,0;3.9502,5.1307,0;-1.7512,-3.7411,0;3.4925,3.457,0;-3.4973,-4.7374,0;4.9213,4.8713,0;.0051,.9999,0;-.8826,-3.2455,0;-.8775,-2.2456,0;1.5452,2.9366,0;.9999,-.0051,0;;2.2487,2.2259,0;-.0191,-3.75,0;1.005,.9948,0;-.0089,-1.75,0;-.6984,1.7106,0;-1.741,-1.7411,0;1.809,3.9012,0;-4.3659,-5.233,0;5.632,5.5748,0;.578,2.6827,0;.8494,-3.2544,0;-1.3213,-4.9927,0;-2.6099,-2.7342,0;4.5826,2.7067,0;2.7533,4.5547,0;-2.6275,-5.7393,0;-3.9172,-3.4789,0;5.6526,3.7643,0;3.8218,5.6139,0;1.4999,-.0077,0;.9973,-.5051,0;-.5,.0026,0;2.6005,1.8706,0;.4228,-2.0022,0;-4.3684,-5.733,0;6.1143,5.4429,0;.2263,3.0381,0;1.2812,-3.5066,0; |
| Duplicates | ChEBI29091_t0;ChEBI33012_t0 |
| mol2_Path | /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000029000-0000029249/ChEBI29091_t0.mol2 |
| pdbqt_Path | /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000029000-0000029249/ChEBI29091_t0.pdbqt |
| sdf_Path | /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000029000-0000029249/ChEBI29091_t0.sdf |