| DB06721 (6050) |
| Formula | C25H25N3O5 |
| MW | 447.49 |
| InChIKey | UIVFUQKYVFCEKJ-UHFFFAOYNA-N |
| Entry_Date | 2023-09-01 |
| Net_Charge | 0 |
| Number_Atoms | 58 |
| Number_Heavy_Atoms | 33 |
| Number_Rings | 5 |
| Number_Bonds | 62 |
| Rotat_Bonds | 5 |
| Unbranched_Chain | 3 |
| Chiral_Centers | 1 |
| ONatoms | 8 |
| HB_Donor | 1 |
| HB_Acceptor | 4 |
| OpenEye_HB_Donors | 1 |
| OpenEye_HB_Acceptors | 5 |
| Lipinski_HB_Donors | 1 |
| Lipinski_HB_Acceptors | 8 |
| Lipinski_Violations | 0 |
| XLogP3 | 0 |
| XLogP | 4.19 |
| logP | 3.2286 |
| PSA | 103.01 |
| MR | 124.317 |
| ABS | 0.55 |
| Solubility | poorly |
| Aggregator | Pass |
| PM7_Heat_of_Formation_kcal_per_mol | -90.99376 |
| PM7_Total_Energy_ev | -5441.32247 |
| PM7_Electronic_Energy_ev | -48567.31445 |
| PM7_Dipole_Debye | 8.20843 |
| PM7_Point_Group | C1 |
| PM7_HOMO_Energy_ev | -9.135 |
| PM7_LUMO_Energy_ev | -1.867 |
| PM7_COSMO_Area_square_ang | 438.1 |
| PM7_COSMO_Volue_cubic_ang | 514.66 |
| PM7_Electron_Affinity_ev | 1.867 |
| PM7_Ionization_Energy_ev | 9.135 |
| PM7_Energy_Gap_ev | 7.268 |
| PM7_Global_Hardness_ev | 3.634 |
| PM7_Global_Softness_ev | 0.275178866263071 |
| PM7_Chemical_Potential_ev | -5.501 |
| PM7_Electronigativity_ev | 5.501 |
| PM7_Back_Donation_Energy_ev | -0.9085 |
| PM7_Electrophilicity_ev | 4.163593973582829 |
| OPENEYE_Name | (19~{S})-10-[(~{E})-~{tert}-butoxyiminomethyl]-19-ethyl-19-hydroxy-17-oxa-3,13-diazapentacyclo[11.8.0.0^{2,11}.0^{4,9}.0^{15,20}]henicosa-1(21),2,4,6,8,10,15(20)-heptaene-14,18-dione |
| SMILES | c1ccc2c(c1)c(c3c(n2)-c4cc5c(c(=O)n4C3)COC(=O)C5(CC)O)C=NOC(C)(C)C |
| Canonical_SMILES | CC[C@@]1(O)C(=O)OCc2c1cc1c3nc4ccccc4c(c3Cn1c2=O)/C=N/OC(C)(C)C |
| InChI | 1/C25H25N3O5/c1-5-25(31)18-10-20-21-16(12-28(20)22(29)17(18)13-32-23(25)30)15(11-26-33-24(2,3)4)14-8-6-7-9-19(14)27-21/h6-11,31H,5,12-13H2,1-4H3 |
| InChI_3D | 1S/C25H25N3O5/c1-5-25(31)18-10-20-21-16(12-28(20)22(29)17(18)13-32-23(25)30)15(11-26-33-24(2,3)4)14-8-6-7-9-19(14)27-21/h6-11,31H,5,12-13H2,1-4H3/b26-11+/t25-/m0/s1 |
| AuxInfo | 1/0/N:20,21,22,23,24,1,2,3,4,10,16,17,18,5,6,7,13,12,8,11,9,14,15,25,19,27,26,28,29,30,32,31,33/E:(2,3,4)/rA:58cCCCCCCCCCCCCCCCCCCCCCCCCCNNNOOOOOHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;s5;d6;d4s5;s7;;s9d10;s10;d12;s13;;s6;s7;s13;s12s15;;;;;s19s20;s21s22s23;s8d9;w16;s11s14s17;d14;d15;s15s18;s19;s25s27;s1;s2;s3;s4;s10;s16;s17;s17;s18;s18;s20;s20;s20;s21;s21;s21;s22;s22;s22;s23;s23;s23;s24;s24;s32;/rC:;-.0014,-1.009,0;.8682,.5035,0;.8704,-1.5127,0;1.7408,.0045,0;2.6073,.5096,0;3.4805,.013,0;1.7418,-1.004,0;3.4827,-.9957,0;6.0929,-1.4884,0;5.223,-.9888,0;6.9611,-.9837,0;6.9564,.0252,0;6.0859,.5202,0;8.7062,-.9726,0;2.602,1.5096,0;4.3475,.5248,0;7.8213,.5337,0;7.8357,-1.4818,0;9.6155,-3.5782,0;5.1867,4.0234,0;3.8187,4.3821,0;4.8279,2.6555,0;8.9683,-2.8159,0;4.3233,3.5188,0;2.6142,-1.5052,0;3.4653,2.0142,0;5.222,.0166,0;6.0805,1.5202,0;9.576,-1.466,0;8.6966,.0402,0;7.1974,-2.2516,0;3.46,3.0142,0;-.4331,.2499,0;-.4346,-1.2586,0;.8667,1.0035,0;.8715,-2.0127,0;6.0942,-1.9884,0;2.1676,1.7573,0;4.024,.906,0;4.6684,.9083,0;7.4966,.9139,0;8.1391,.9197,0;9.9966,-3.2546,0;9.2343,-3.9018,0;9.939,-3.9594,0;4.9344,4.4551,0;5.6183,4.2757,0;5.439,3.5917,0;4.2504,4.6344,0;3.387,4.1298,0;3.5664,4.8138,0;5.2596,2.9078,0;4.3963,2.4031,0;5.0802,2.2238,0;9.3494,-2.4923,0;8.5871,-3.1395,0;7.3711,-2.7204,0; |
| Duplicates | DB06721 |
| mol2_Path | /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006500-0000006749/DB06721.mol2 |
| pdbqt_Path | /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006500-0000006749/DB06721.pdbqt |
| sdf_Path | /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006500-0000006749/DB06721.sdf |