| DB08529 (8138) |
| Formula | C17H34O6P2 |
| MW | 396.4 |
| InChIKey | PFKBXXKNHWTTCS-LQMWNUAKNA-N |
| Entry_Date | 2023-09-01 |
| Net_Charge | 0 |
| Number_Atoms | 59 |
| Number_Heavy_Atoms | 25 |
| Number_Rings | 0 |
| Number_Bonds | 58 |
| Rotat_Bonds | 18 |
| Unbranched_Chain | 8 |
| Chiral_Centers | 0 |
| ONatoms | 6 |
| HB_Donor | 4 |
| HB_Acceptor | 6 |
| OpenEye_HB_Donors | 4 |
| OpenEye_HB_Acceptors | 2 |
| Lipinski_HB_Donors | 4 |
| Lipinski_HB_Acceptors | 6 |
| Lipinski_Violations | 1 |
| XLogP3 | 0 |
| XLogP | 5.52 |
| logP | 5.0913 |
| PSA | 134.68 |
| MR | 104.897 |
| ABS | 0.55 |
| Solubility | soluble |
| Aggregator | Pass |
| PM7_Heat_of_Formation_kcal_per_mol | -379.80464 |
| PM7_Total_Energy_ev | -4674.49106 |
| PM7_Electronic_Energy_ev | -38236.35768 |
| PM7_Dipole_Debye | 0.80705 |
| PM7_Point_Group | C1 |
| PM7_HOMO_Energy_ev | -9.241 |
| PM7_LUMO_Energy_ev | 0.616 |
| PM7_COSMO_Area_square_ang | 394.22 |
| PM7_COSMO_Volue_cubic_ang | 512.53 |
| PM7_Electron_Affinity_ev | -0.616 |
| PM7_Ionization_Energy_ev | 9.241 |
| PM7_Energy_Gap_ev | 9.857 |
| PM7_Global_Hardness_ev | 4.9285 |
| PM7_Global_Softness_ev | 0.20290149132596125 |
| PM7_Chemical_Potential_ev | -4.3125 |
| PM7_Electronigativity_ev | 4.3125 |
| PM7_Back_Donation_Energy_ev | -1.232125 |
| PM7_Electrophilicity_ev | 1.886746094146292 |
| OPENEYE_Name | [(~{E})-1-[(~{E})-oct-2-enyl]-1-phosphono-non-3-enyl]phosphonic acid |
| SMILES | C(=CCC(CC=CCCCCC)(P(=O)(O)O)P(=O)(O)O)CCCCC |
| Canonical_SMILES | CCCCC/C=C/CC(P(=O)(O)O)(P(=O)(O)O)C/C=C/CCCCC |
| InChI | 1/C17H34O6P2/c1-3-5-7-9-11-13-15-17(24(18,19)20,25(21,22)23)16-14-12-10-8-6-4-2/h11-14H,3-10,15-16H2,1-2H3,(H2,18,19,20)(H2,21,22,23)/f/h18-19,21-22H |
| InChI_3D | 1S/C17H34O6P2/c1-3-5-7-9-11-13-15-17(24(18,19)20,25(21,22)23)16-14-12-10-8-6-4-2/h11-14H,3-10,15-16H2,1-2H3,(H2,18,19,20)(H2,21,22,23)/b13-11+,14-12+ |
| AuxInfo | 1/1/N:5,6,11,12,15,16,13,14,7,8,1,2,3,4,9,10,17,18,20,21,19,22,23,24,25/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(18,19,20,21,22,23)(24,25)/gE:(1,2)/F:5,6,11,12,15,16,13,14,7,8,1,2,3,4,9,10,17,20,21,18,22,23,19,24,25/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(18,19,21,22)(20,23)(24,25)/rA:59nCCCCCCCCCCCCCCCCCOOOOOOPPHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;w1;w2;;;s1;s2;s3;s4;s5;s6;s7;s8;s11s13;s12s14;s9s10;;;;;;;s17d18s20s21;s17d19s22s23;s1;s2;s3;s4;s5;s5;s5;s6;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s20;s21;s22;s23;/rC:;3.0981,-2.0981,0;-.5,-.866,0;2.2321,-1.5981,0;-2.5,4.3301,0;7.4282,.4019,0;-.5,.866,0;3.9641,-1.5981,0;0,-1.7321,0;1.366,-2.0981,0;-2,3.4641,0;6.5622,-.0981,0;-1,1.7321,0;4.8301,-1.0981,0;-1.5,2.5981,0;5.6962,-.5981,0;.5,-2.5981,0;.134,-3.9641,0;.134,-3.9641,0;-.866,-2.2321,0;-1.2321,-3.5981,0;1.866,-2.9641,0;1.5,-4.3301,0;-.366,-3.0981,0;1,-3.4641,0;.5,0,0;3.0981,-2.5981,0;-1,-.866,0;2.2321,-1.0981,0;-2.933,4.0801,0;-2.067,4.5801,0;-2.75,4.7631,0;7.1782,.8349,0;7.6782,-.0311,0;7.8612,.6519,0;-.933,.616,0;-.067,1.116,0;3.7141,-1.1651,0;4.2141,-2.0311,0;.433,-1.4821,0;-.433,-1.9821,0;1.616,-2.5311,0;1.116,-1.6651,0;-1.567,3.7141,0;-2.433,3.2141,0;6.8122,-.5311,0;6.3122,.3349,0;-1.433,1.4821,0;-.567,1.9821,0;4.5801,-.6651,0;5.0801,-1.5311,0;-1.067,2.8481,0;-1.933,2.3481,0;5.9462,-1.0311,0;5.4462,-.1651,0;-1.366,-2.2321,0;-1.2321,-4.0981,0;2.299,-3.2141,0;1.25,-4.7631,0; |
| Duplicates | DB08529 |
| mol2_Path | /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008500-0000008749/DB08529.mol2 |
| pdbqt_Path | /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008500-0000008749/DB08529.pdbqt |
| sdf_Path | /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008500-0000008749/DB08529.sdf |