| DB07434_t0 (6881) |
| Formula | C21H23N5O7 |
| MW | 457.44 |
| InChIKey | TZWQPWGUQCSKDW-HRULFGSBNA-N |
| Entry_Date | 2023-09-01 |
| Net_Charge | 0 |
| Number_Atoms | 57 |
| Number_Heavy_Atoms | 33 |
| Number_Rings | 2 |
| Number_Bonds | 58 |
| Rotat_Bonds | 14 |
| Unbranched_Chain | 2 |
| Chiral_Centers | 2 |
| ONatoms | 12 |
| HB_Donor | 5 |
| HB_Acceptor | 7 |
| OpenEye_HB_Donors | 5 |
| OpenEye_HB_Acceptors | 7 |
| Lipinski_HB_Donors | 5 |
| Lipinski_HB_Acceptors | 12 |
| Lipinski_Violations | 1 |
| XLogP3 | 0 |
| XLogP | -0.41 |
| logP | 2.1788 |
| PSA | 186.29 |
| MR | 115.867 |
| ABS | 0.55 |
| Solubility | very |
| Aggregator | Pass |
| PM7_Heat_of_Formation_kcal_per_mol | -153.71583 |
| PM7_Total_Energy_ev | -5884.91954 |
| PM7_Electronic_Energy_ev | -50975.08547 |
| PM7_Dipole_Debye | 8.24258 |
| PM7_Point_Group | C1 |
| PM7_HOMO_Energy_ev | -9.592 |
| PM7_LUMO_Energy_ev | -1.36 |
| PM7_COSMO_Area_square_ang | 417.78 |
| PM7_COSMO_Volue_cubic_ang | 541.22 |
| PM7_Electron_Affinity_ev | 1.36 |
| PM7_Ionization_Energy_ev | 9.592 |
| PM7_Energy_Gap_ev | 8.232 |
| PM7_Global_Hardness_ev | 4.116 |
| PM7_Global_Softness_ev | 0.24295432458697766 |
| PM7_Chemical_Potential_ev | -5.476 |
| PM7_Electronigativity_ev | 5.476 |
| PM7_Back_Donation_Energy_ev | -1.029 |
| PM7_Electrophilicity_ev | 3.642684159378037 |
| OPENEYE_Name | (2~{S})-2-benzyl-3-(hydroxyamino)-~{N}-[(1~{S})-1-methyl-2-[[2-(4-nitroanilino)-2-oxo-ethyl]amino]-2-oxo-ethyl]-3-oxo-propanamide |
| SMILES | c1ccc(cc1)CC(C(=O)NC(C(=O)NCC(=O)Nc2ccc(cc2)[N+](=O)[O-])C)C(=O)NO |
| Canonical_SMILES | ONC(=O)[C@H](C(=O)N[C@H](C(=O)NCC(=O)Nc1ccc(cc1)[N](=O)O)C)Cc1ccccc1 |
| InChI | 1/C21H23N5O7/c1-13(23-20(29)17(21(30)25-31)11-14-5-3-2-4-6-14)19(28)22-12-18(27)24-15-7-9-16(10-8-15)26(32)33/h2-10,13,17,31H,11-12H2,1H3,(H,22,28)(H,23,29)(H,24,27)(H,25,30)/f/h22-25H |
| InChI_3D | 1S/C21H24N5O7/c1-13(23-20(29)17(21(30)25-31)11-14-5-3-2-4-6-14)19(28)22-12-18(27)24-15-7-9-16(10-8-15)26(32)33/h2-10,13,17,31H,11-12H2,1H3,(H,22,28)(H,23,29)(H,24,27)(H,25,30)(H,32,33)/t13-,17-/m0/s1 |
| AuxInfo | 1/1/N:17,1,2,3,4,5,6,7,8,9,18,19,21,10,11,12,20,13,16,14,15,23,24,22,25,26,28,31,29,30,33,27,32/E:(3,4)(5,6)(7,8)(9,10)(32,33)/F:m/E:m/CRV:26.5/rA:56cCCCCCCCCCCCCCCCCCCCCCNNNNN+O-OOOOOOHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;;d6;s7;d4s5;s6d7;s8d9;;;;;;s10;s13;s14s15s18;s16s17;s11s13;s16s19;s14s21;s15;s12;s26;d13;d14;d15;d16;d26;s25;s1;s2;s3;s4;s5;s6;s7;s8;s9;s17;s17;s17;s18;s18;s19;s19;s20;s21;s22;s23;s24;s25;s33;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;5.0996,10.3739,0;3.3646,10.3739,0;5.0996,11.3791,0;3.3646,11.3791,0;0,2.0104,0;4.2321,9.8764,0;4.2321,11.8868,0;3.366,8.3764,0;1,4.0104,0;-1,4.0104,0;2.5,5.8764,0;2.5,3.8764,0;0,3.0104,0;3.366,7.3764,0;0,4.0104,0;2.5,4.8764,0;4.2321,8.8764,0;3.366,6.3764,0;1.5,4.8764,0;-1.5,4.8764,0;4.2321,12.8868,0;5.0981,13.3868,0;2.5,8.8764,0;1.5,3.1444,0;-1.5,3.1444,0;1.634,6.3764,0;3.366,13.3868,0;-2.5,4.8764,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;5.5322,10.1233,0;2.9319,10.1233,0;5.5333,11.6278,0;2.9308,11.6278,0;2,3.8764,0;3,3.8764,0;2.5,3.3764,0;-.5,3.0104,0;.5,3.0104,0;2.866,7.3764,0;3.866,7.3764,0;0,4.5104,0;3,4.8764,0;4.6651,8.6264,0;3.799,6.1264,0;1.25,5.3094,0;-1.25,5.3094,0;-2.75,5.3094,0; |
| Duplicates | DB07434_t0;DB07434_t1 |
| mol2_Path | /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007250-0000007499/DB07434_t0.mol2 |
| pdbqt_Path | /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007250-0000007499/DB07434_t0.pdbqt |
| sdf_Path | /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007250-0000007499/DB07434_t0.sdf |