| DB09042 (8687) |
| Formula | C17H16FN6O6P |
| MW | 450.32 |
| InChIKey | QCGUSIANLFXSGE-PJQSKVNONA-N |
| Entry_Date | 2023-09-01 |
| Net_Charge | 0 |
| Number_Atoms | 47 |
| Number_Heavy_Atoms | 31 |
| Number_Rings | 4 |
| Number_Bonds | 50 |
| Rotat_Bonds | 8 |
| Unbranched_Chain | 2 |
| Chiral_Centers | 1 |
| ONatoms | 12 |
| HB_Donor | 2 |
| HB_Acceptor | 8 |
| OpenEye_HB_Donors | 2 |
| OpenEye_HB_Acceptors | 6 |
| Lipinski_HB_Donors | 2 |
| Lipinski_HB_Acceptors | 12 |
| Lipinski_Violations | 1 |
| XLogP3 | 0 |
| XLogP | 0.88 |
| logP | 1.5777 |
| PSA | 162.6 |
| MR | 106.092 |
| ABS | 0.55 |
| Solubility | soluble |
| Aggregator | Pass |
| PM7_Heat_of_Formation_kcal_per_mol | -211.59936 |
| PM7_Total_Energy_ev | -5834.57974 |
| PM7_Electronic_Energy_ev | -42424.3544 |
| PM7_Dipole_Debye | 6.53415 |
| PM7_Point_Group | C1 |
| PM7_HOMO_Energy_ev | -9.258 |
| PM7_LUMO_Energy_ev | -1.138 |
| PM7_COSMO_Area_square_ang | 415.24 |
| PM7_COSMO_Volue_cubic_ang | 461.93 |
| PM7_Electron_Affinity_ev | 1.138 |
| PM7_Ionization_Energy_ev | 9.258 |
| PM7_Energy_Gap_ev | 8.12 |
| PM7_Global_Hardness_ev | 4.06 |
| PM7_Global_Softness_ev | 0.24630541871921183 |
| PM7_Chemical_Potential_ev | -5.198 |
| PM7_Electronigativity_ev | 5.198 |
| PM7_Back_Donation_Energy_ev | -1.015 |
| PM7_Electrophilicity_ev | 3.3274881773399017 |
| OPENEYE_Name | [(5~{R})-3-[3-fluoro-4-[6-(2-methyltetrazol-5-yl)-3-pyridyl]phenyl]-2-oxo-oxazolidin-5-yl]methyl dihydrogen phosphate |
| SMILES | c1cc(cc(c1c2ccc(nc2)c3nnn(n3)C)F)N4C(=O)OC(C4)COP(=O)(O)O |
| Canonical_SMILES | O=C1O[C@H](CN1c1ccc(c(c1)F)c1ccc(nc1)c1nnn(n1)C)COP(=O)(O)O |
| InChI | 1/C17H16FN6O6P/c1-23-21-16(20-22-23)15-5-2-10(7-19-15)13-4-3-11(6-14(13)18)24-8-12(30-17(24)25)9-29-31(26,27)28/h2-7,12H,8-9H2,1H3,(H2,26,27,28)/f/h26-27H |
| InChI_3D | 1S/C17H16FN6O6P/c1-23-21-16(20-22-23)15-5-2-10(7-19-15)13-4-3-11(6-14(13)18)24-8-12(30-17(24)25)9-29-31(26,27)28/h2-7,12H,8-9H2,1H3,(H2,26,27,28)/t12-/m1/s1 |
| AuxInfo | 1/1/N:16,2,3,1,4,5,6,14,17,7,9,15,8,10,11,12,13,30,18,19,20,21,22,23,24,25,27,28,29,26,31/E:(26,27,28)/F:16,2,3,1,4,5,6,14,17,7,9,15,8,10,11,12,13,30,18,19,20,21,22,23,24,27,28,25,29,26,31/E:(26,27)/rA:47cCCCCCCCCCCCCCCCCCNNNNNNOOOOOOFPHHHHHHHHHHHHHHHH/rB:;d1;d2;;;s2d6;s1s7;s3d5;s5d8;s4;s11;;;s14;;s15;s6d11;s12;d12;d19;s16s20s21;s9s13s14;d13;;s13s15;;;s17;s10;d25s27s28s29;s1;s2;s3;s4;s5;s6;s14;s14;s15;s16;s16;s16;s17;s17;s27;s28;/rC:1.7284,-1.0089,0;;2.5937,-1.5103,0;-.8675,.4975,0;3.4678,-.0114,0;.8675,1.5027,0;.8675,.4975,0;1.7328,-.0038,0;3.4634,-1.0166,0;2.6025,.5001,0;-.8675,1.5027,0;-1.735,2.0001,0;4.4242,-2.5185,0;5.2432,-1.1186,0;5.9068,-1.8667,0;-4.3146,2.2273,0;7.3192,-2.9,0;0,2.0104,0;-1.8394,2.9947,0;-2.6465,1.5877,0;-2.8195,3.2005,0;-3.3202,2.3329,0;4.3264,-1.5216,0;3.677,-3.1831,0;9.7404,-4.6714,0;5.4056,-2.7323,0;8.3429,-4.888,0;9.5238,-3.2739,0;8.1263,-3.4905,0;2.6069,1.5001,0;8.9333,-4.0809,0;1.2946,-1.2577,0;0,-.5,0;2.5915,-2.0103,0;-1.3001,.2469,0;3.9026,.2354,0;1.3012,1.7514,0;4.9956,-.6842,0;5.6496,-.8274,0;6.2434,-1.4969,0;-4.2618,1.7301,0;-4.3675,2.7245,0;-4.8119,2.1745,0;7.6144,-2.4965,0;7.024,-3.3036,0;8.5447,-5.3455,0;9.3219,-2.8164,0; |
| Duplicates | DB09042 |
| mol2_Path | /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000009000-0000009249/DB09042.mol2 |
| pdbqt_Path | /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000009000-0000009249/DB09042.pdbqt |
| sdf_Path | /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000009000-0000009249/DB09042.sdf |