| DB08364_s0_t1 (7958) |
| Formula | C19H33N2O6P |
| MW | 416.45 |
| InChIKey | WPMOWZNUZAODOA-JOIMUSEENA-P |
| Entry_Date | 2023-09-01 |
| Net_Charge | 2 |
| Number_Atoms | 61 |
| Number_Heavy_Atoms | 28 |
| Number_Rings | 1 |
| Number_Bonds | 61 |
| Rotat_Bonds | 17 |
| Unbranched_Chain | 9 |
| Chiral_Centers | 0 |
| ONatoms | 8 |
| HB_Donor | 5 |
| HB_Acceptor | 5 |
| OpenEye_HB_Donors | 6 |
| OpenEye_HB_Acceptors | 6 |
| Lipinski_HB_Donors | 5 |
| Lipinski_HB_Acceptors | 8 |
| Lipinski_Violations | 0 |
| XLogP3 | 0 |
| XLogP | 1.48 |
| logP | -0.0325 |
| PSA | 150.05 |
| MR | 113.063 |
| ABS | 0.55 |
| Solubility | moderately |
| Aggregator | Pass |
| PM7_Heat_of_Formation_kcal_per_mol | 48.68018 |
| PM7_Total_Energy_ev | -5086.18063 |
| PM7_Electronic_Energy_ev | -39564.93714 |
| PM7_Dipole_Debye | 33.61594 |
| PM7_Point_Group | C1 |
| PM7_HOMO_Energy_ev | -13.46 |
| PM7_LUMO_Energy_ev | -8.08 |
| PM7_COSMO_Area_square_ang | 465.25 |
| PM7_COSMO_Volue_cubic_ang | 515.13 |
| PM7_Electron_Affinity_ev | 8.08 |
| PM7_Ionization_Energy_ev | 13.46 |
| PM7_Energy_Gap_ev | 5.38 |
| PM7_Global_Hardness_ev | 2.69 |
| PM7_Global_Softness_ev | 0.37174721189591076 |
| PM7_Chemical_Potential_ev | -10.77 |
| PM7_Electronigativity_ev | 10.77 |
| PM7_Back_Donation_Energy_ev | -0.6725 |
| PM7_Electrophilicity_ev | 21.560018587360595 |
| OPENEYE_Name | [(~{Z})-[2-methylene-3-oxo-5-(trihydroxyphosphaniumyloxymethyl)-1~{H}-pyridin-4-ylidene]methyl]-(2-oxoundecyl)ammonium |
| SMILES | c1c(c(=C[NH2+]CC(=O)CCCCCCCCC)c(=O)c(=C)[nH]1)CO[P+](O)(O)O |
| Canonical_SMILES | CCCCCCCCCC(=O)C[NH2+]/C=c1/c(COP(O)(O)O)c[nH]c(=C)c1=O |
| InChI | 1/C19H31N2O6P/c1-3-4-5-6-7-8-9-10-17(22)12-20-13-18-16(14-27-28(24,25)26)11-21-15(2)19(18)23/h11,13,21,24-26H,2-10,12,14H2,1H3/p+2/fC19H33N2O6P/h20H2/q+2 |
| InChI_3D | 1S/C19H33N2O6P/c1-3-4-5-6-7-8-9-10-17(22)12-20-13-18-16(14-27-28(24,25)26)11-21-15(2)19(18)23/h11,13,20-21,24-26,28H,2-10,12,14H2,1H3/p+1/b18-13- |
| AuxInfo | 1/5/N:9,8,13,15,17,19,18,16,14,11,1,12,6,10,5,3,7,2,4,21,20,22,23,24,25,26,27,28/E:(24,25,26)/F:m/E:m/CRV:23-1,28+1/rA:61nCCCCCCCCCCCCCCCCCCCNN+OOOOOOP+HHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1s2;s2;s4;w2;;d5;;s3;s7;s7;s9;s11;s13;s14;s15;s16;s17s18;s1s5;s6s12;d7;d4;;;;s10;s24s25s26s27;s1;s6;s8;s8;s9;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s21;s24;s25;s26;s21;/rC:-.8675,1.5027,0;;-.8675,.4975,0;.8675,.4975,0;.8675,1.5027,0;0,-1,0;2.5981,-2.5,0;1.735,2.0001,0;2.5981,-11.5,0;-1.7328,-.0038,0;2.5981,-3.5,0;1.7321,-2,0;2.5981,-10.5,0;2.5981,-4.5,0;2.5981,-9.5,0;2.5981,-5.5,0;2.5981,-8.5,0;2.5981,-6.5,0;2.5981,-7.5,0;0,2.0104,0;.866,-1.5,0;3.4641,-2,0;1.7328,-.0038,0;-4.3287,-1.5075,0;-3.9647,-.141,0;-2.9621,-1.8716,0;-2.5981,-.505,0;-3.4634,-1.0063,0;-1.3012,1.7514,0;-.433,-1.25,0;1.7365,2.5001,0;2.1673,1.7489,0;3.0981,-11.5,0;2.0981,-11.5,0;2.5981,-12,0;-1.4822,-.4364,0;-1.9834,.4289,0;3.0981,-3.5,0;2.0981,-3.5,0;1.4821,-2.433,0;1.9821,-1.567,0;2.0981,-10.5,0;3.0981,-10.5,0;3.0981,-4.5,0;2.0981,-4.5,0;2.0981,-9.5,0;3.0981,-9.5,0;3.0981,-5.5,0;2.0981,-5.5,0;2.0981,-8.5,0;3.0981,-8.5,0;3.0981,-6.5,0;2.0981,-6.5,0;2.0981,-7.5,0;3.0981,-7.5,0;0,2.5104,0;1.116,-1.067,0;-4.328,-2.0075,0;-4.4647,-.1417,0;-2.4621,-1.8708,0;.616,-1.933,0; |
| Duplicates | DB08364_s0_t1 |
| mol2_Path | /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008250-0000008499/DB08364_s0_t1.mol2 |
| pdbqt_Path | /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008250-0000008499/DB08364_s0_t1.pdbqt |
| sdf_Path | /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008250-0000008499/DB08364_s0_t1.sdf |