| DB03045 (3322) |
| Formula | C18H32N2O7 |
| MW | 388.46 |
| InChIKey | MILJVOHYMMUVQM-NPVYFSBINA-N |
| Entry_Date | 2023-09-01 |
| Net_Charge | 0 |
| Number_Atoms | 59 |
| Number_Heavy_Atoms | 27 |
| Number_Rings | 0 |
| Number_Bonds | 58 |
| Rotat_Bonds | 16 |
| Unbranched_Chain | 4 |
| Chiral_Centers | 1 |
| ONatoms | 9 |
| HB_Donor | 3 |
| HB_Acceptor | 5 |
| OpenEye_HB_Donors | 3 |
| OpenEye_HB_Acceptors | 5 |
| Lipinski_HB_Donors | 3 |
| Lipinski_HB_Acceptors | 9 |
| Lipinski_Violations | 0 |
| XLogP3 | 0 |
| XLogP | 0.23 |
| logP | 0.9302 |
| PSA | 131.03 |
| MR | 97.8552 |
| ABS | 0.55 |
| Solubility | highly |
| Aggregator | Pass |
| PM7_Heat_of_Formation_kcal_per_mol | -359.59065 |
| PM7_Total_Energy_ev | -5084.96361 |
| PM7_Electronic_Energy_ev | -44794.9537 |
| PM7_Dipole_Debye | 2.92276 |
| PM7_Point_Group | C1 |
| PM7_HOMO_Energy_ev | -9.959 |
| PM7_LUMO_Energy_ev | 0.932 |
| PM7_COSMO_Area_square_ang | 376.87 |
| PM7_COSMO_Volue_cubic_ang | 506.79 |
| PM7_Electron_Affinity_ev | -0.932 |
| PM7_Ionization_Energy_ev | 9.959 |
| PM7_Energy_Gap_ev | 10.891 |
| PM7_Global_Hardness_ev | 5.4455 |
| PM7_Global_Softness_ev | 0.1836378661279956 |
| PM7_Chemical_Potential_ev | -4.5135 |
| PM7_Electronigativity_ev | 4.5135 |
| PM7_Back_Donation_Energy_ev | -1.361375 |
| PM7_Electrophilicity_ev | 1.870506128913782 |
| OPENEYE_Name | [(3~{R})-4-[[3-(2-acetoxyethylamino)-3-oxo-propyl]amino]-3-hydroxy-2,2-dimethyl-4-oxo-butyl] 2,2-dimethylpropanoate |
| SMILES | C(=O)(CCNC(=O)C(C(C)(C)COC(=O)C(C)(C)C)O)NCCOC(=O)C |
| Canonical_SMILES | O=C(NCCOC(=O)C)CCNC(=O)[C@@H](C(COC(=O)C(C)(C)C)(C)C)O |
| InChI | 1/C18H32N2O7/c1-12(21)26-10-9-19-13(22)7-8-20-15(24)14(23)18(5,6)11-27-16(25)17(2,3)4/h14,23H,7-11H2,1-6H3,(H,19,22)(H,20,24)/f/h19-20H |
| InChI_3D | 1S/C18H32N2O7/c1-12(21)26-10-9-19-13(22)7-8-20-15(24)14(23)18(5,6)11-27-16(25)17(2,3)4/h14,23H,7-11H2,1-6H3,(H,19,22)(H,20,24)/t14-/m0/s1 |
| AuxInfo | 1/1/N:5,6,7,8,9,10,11,12,13,14,15,3,1,16,2,4,17,18,19,20,23,21,25,22,24,26,27/E:(2,3,4)(5,6)/F:m/E:m/rA:59cCCCCCCCCCCCCCCCCCCNNOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s3;;;;;;s1;s11;;s13;;s2;s4s6s7s8;s9s10s15s16;s1s13;s2s12;d1;d2;d3;d4;s16;s3s14;s4s15;s5;s5;s5;s6;s6;s6;s7;s7;s7;s8;s8;s8;s9;s9;s9;s10;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s19;s20;s25;/rC:;1.2321,-2.866,0;-4,1.7321,0;0,-6.4641,0;-3.5,2.5981,0;-.366,-7.8301,0;1.366,-6.8301,0;1,-8.1962,0;-1.366,-4.366,0;-1,-3,0;-.5,-.866,0;.366,-1.366,0;-1.5,.866,0;-2.5,.866,0;0,-4.7321,0;.366,-3.366,0;.5,-7.3301,0;-.5,-3.866,0;-.5,.866,0;1.2321,-1.866,0;1,0,0;2.0981,-3.366,0;-5,1.7321,0;-1,-6.4641,0;.866,-4.2321,0;-3.5,.866,0;.5,-5.5981,0;-3.933,2.8481,0;-3.067,2.3481,0;-3.25,3.0311,0;-.116,-8.2631,0;-.616,-7.3971,0;-.799,-8.0801,0;1.616,-7.2631,0;1.116,-6.3971,0;1.799,-6.5801,0;.567,-8.4462,0;1.433,-7.9462,0;1.25,-8.6292,0;-1.116,-4.799,0;-1.616,-3.933,0;-1.799,-4.616,0;-.567,-2.75,0;-1.433,-3.25,0;-1.25,-2.567,0;-.933,-.616,0;-.75,-1.299,0;.116,-1.799,0;.616,-.933,0;-1.5,.366,0;-1.5,1.366,0;-2.5,1.366,0;-2.5,.366,0;.433,-4.4821,0;-.433,-4.9821,0;.116,-2.933,0;-.25,1.299,0;1.6651,-1.616,0;1.366,-4.2321,0; |
| Duplicates | DB03045 |
| mol2_Path | /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003000-0000003249/DB03045.mol2 |
| pdbqt_Path | /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003000-0000003249/DB03045.pdbqt |
| sdf_Path | /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003000-0000003249/DB03045.sdf |