| DB04846_s0_p7 (5188) |
| Formula | C20H34N3O4 |
| MW | 380.51 |
| InChIKey | JOATXPAWOHTVSZ-LZRQYLPTNA-O |
| Entry_Date | 2023-09-01 |
| Net_Charge | 1 |
| Number_Atoms | 61 |
| Number_Heavy_Atoms | 27 |
| Number_Rings | 1 |
| Number_Bonds | 61 |
| Rotat_Bonds | 13 |
| Unbranched_Chain | 2 |
| Chiral_Centers | 1 |
| ONatoms | 7 |
| HB_Donor | 3 |
| HB_Acceptor | 3 |
| OpenEye_HB_Donors | 4 |
| OpenEye_HB_Acceptors | 3 |
| Lipinski_HB_Donors | 3 |
| Lipinski_HB_Acceptors | 7 |
| Lipinski_Violations | 0 |
| XLogP3 | 0 |
| XLogP | 2.07 |
| logP | 1.9375 |
| PSA | 95.48 |
| MR | 109.248 |
| ABS | 0.55 |
| Solubility | soluble |
| Aggregator | Pass |
| PM7_Heat_of_Formation_kcal_per_mol | -52.14002 |
| PM7_Total_Energy_ev | -4650.52787 |
| PM7_Electronic_Energy_ev | -40412.22286 |
| PM7_Dipole_Debye | 9.41266 |
| PM7_Point_Group | C1 |
| PM7_HOMO_Energy_ev | -11.153 |
| PM7_LUMO_Energy_ev | -3.636 |
| PM7_COSMO_Area_square_ang | 418.45 |
| PM7_COSMO_Volue_cubic_ang | 491.52 |
| PM7_Electron_Affinity_ev | 3.636 |
| PM7_Ionization_Energy_ev | 11.153 |
| PM7_Energy_Gap_ev | 7.517 |
| PM7_Global_Hardness_ev | 3.7585 |
| PM7_Global_Softness_ev | 0.26606358919781825 |
| PM7_Chemical_Potential_ev | -7.3945 |
| PM7_Electronigativity_ev | 7.3945 |
| PM7_Back_Donation_Energy_ev | -0.939625 |
| PM7_Electrophilicity_ev | 7.2739963083677 |
| OPENEYE_Name | [(2~{R})-3-[2-acetyl-4-(diethylcarbamoylamino)phenoxy]-2-hydroxy-propyl]-~{tert}-butyl-ammonium |
| SMILES | c1cc(c(cc1NC(=O)N(CC)CC)C(=O)C)OCC(C[NH2+]C(C)(C)C)O |
| Canonical_SMILES | CCN(C(=O)Nc1ccc(c(c1)C(=O)C)OC[C@@H](C[NH2+]C(C)(C)C)O)CC |
| InChI | 1/C20H33N3O4/c1-7-23(8-2)19(26)22-15-9-10-18(17(11-15)14(3)24)27-13-16(25)12-21-20(4,5)6/h9-11,16,21,25H,7-8,12-13H2,1-6H3,(H,22,26)/p+1/fC20H34N3O4/h21-22H/q+1 |
| InChI_3D | 1S/C20H33N3O4/c1-7-23(8-2)19(26)22-15-9-10-18(17(11-15)14(3)24)27-13-16(25)12-21-20(4,5)6/h9-11,16,21,25H,7-8,12-13H2,1-6H3,(H,22,26)/p+1/t16-/m1/s1 |
| AuxInfo | 1/1/N:10,11,9,12,13,14,15,16,1,2,3,17,18,7,5,19,4,6,8,20,22,21,23,24,26,25,27/E:(1,2)(4,5,6)(7,8)/F:m/E:m/rA:61cCCCCCCCCCCCCCCCCCCCCNN+NOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s3;s1d3;s2d4;s4;;s7;;;;;;s10;s11;;;s17s18;s12s13s14;s5s8;s17s20;s8s15s16;d7;d8;s19;s6s18;s1;s2;s3;s9;s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;s12;s13;s13;s13;s14;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s21;s22;s26;s22;/rC:-.8675,.4975,0;-.8675,1.5027,0;.8675,.4975,0;.8675,1.5027,0;;0,2.0104,0;2.3856,2.3732,0;-.866,-1.5,0;2.3886,3.3732,0;.866,-3.5,0;-2.5981,-3.5,0;-3.7321,.5463,0;-4.0981,1.9123,0;-2.366,.9123,0;0,-3,0;-1.7321,-3,0;-2.2321,3.1444,0;-.866,3.5104,0;-1.7321,4.0104,0;-3.2321,1.4123,0;0,-1,0;-2.7321,2.2783,0;-.866,-2.5,0;3.2502,1.8707,0;-1.7321,-1,0;-2.5981,4.5104,0;0,3.0104,0;-1.3001,.2469,0;-1.3012,1.7514,0;1.3001,.2469,0;1.8886,3.3747,0;2.8886,3.3717,0;2.39,3.8732,0;1.116,-3.067,0;.616,-3.933,0;1.299,-3.75,0;-2.3481,-3.933,0;-2.8481,-3.067,0;-3.0311,-3.75,0;-3.299,.2963,0;-3.9821,.1133,0;-4.1651,.7963,0;-3.8481,2.3453,0;-4.3481,1.4793,0;-4.5311,2.1623,0;-2.116,1.3453,0;-2.616,.4793,0;-1.933,.6623,0;-.25,-3.433,0;.25,-2.567,0;-1.9821,-2.567,0;-1.4821,-3.433,0;-1.799,2.8944,0;-2.6651,3.3944,0;-.616,3.9434,0;-1.116,3.0774,0;-1.4821,4.4434,0;.433,-1.25,0;-2.299,2.0283,0;-2.5981,5.0104,0;-3.1651,2.5283,0; |
| Duplicates | DB04846_s0_p7 |
| mol2_Path | /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004750-0000004999/DB04846_s0_p7.mol2 |
| pdbqt_Path | /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004750-0000004999/DB04846_s0_p7.pdbqt |
| sdf_Path | /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004750-0000004999/DB04846_s0_p7.sdf |