| ChEBI15799 (5186) |
| Formula | C19H39O7P |
| MW | 410.49 |
| InChIKey | YNDYKPRNFWPPFU-PDJAEHLQNA-N |
| Entry_Date | 2023-11-01 |
| Net_Charge | 0 |
| Number_Atoms | 66 |
| Number_Heavy_Atoms | 27 |
| Number_Rings | 0 |
| Number_Bonds | 65 |
| Rotat_Bonds | 23 |
| Unbranched_Chain | 15 |
| Chiral_Centers | 1 |
| ONatoms | 7 |
| HB_Donor | 3 |
| HB_Acceptor | 5 |
| OpenEye_HB_Donors | 3 |
| OpenEye_HB_Acceptors | 3 |
| Lipinski_HB_Donors | 3 |
| Lipinski_HB_Acceptors | 7 |
| Lipinski_Violations | 1 |
| XLogP3 | 0 |
| XLogP | 5.17 |
| logP | 4.4811 |
| PSA | 123.1 |
| MR | 107.966 |
| ABS | 0.55 |
| Solubility | very |
| Aggregator | Pass |
| PM7_Heat_of_Formation_kcal_per_mol | -450.7197 |
| PM7_Total_Energy_ev | -5107.9302 |
| PM7_Electronic_Energy_ev | -43908.77948 |
| PM7_Dipole_Debye | 1.26775 |
| PM7_Point_Group | C1 |
| PM7_HOMO_Energy_ev | -10.279 |
| PM7_LUMO_Energy_ev | -0.67 |
| PM7_COSMO_Area_square_ang | 427.91 |
| PM7_COSMO_Volue_cubic_ang | 548.78 |
| PM7_Electron_Affinity_ev | 0.67 |
| PM7_Ionization_Energy_ev | 10.279 |
| PM7_Energy_Gap_ev | 9.609 |
| PM7_Global_Hardness_ev | 4.8045 |
| PM7_Global_Softness_ev | 0.2081382037673015 |
| PM7_Chemical_Potential_ev | -5.4745 |
| PM7_Electronigativity_ev | 5.4745 |
| PM7_Back_Donation_Energy_ev | -1.201125 |
| PM7_Electrophilicity_ev | 3.1189666198355708 |
| OPENEYE_Name | [(2~{R})-2-hydroxy-3-phosphonooxy-propyl] hexadecanoate |
| SMILES | C(=O)(CCCCCCCCCCCCCCC)OCC(COP(=O)(O)O)O |
| Canonical_SMILES | CCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)(O)O)O |
| InChI | 1/C19H39O7P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-19(21)25-16-18(20)17-26-27(22,23)24/h18,20H,2-17H2,1H3,(H2,22,23,24)/f/h22-23H |
| InChI_3D | 1S/C19H39O7P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-19(21)25-16-18(20)17-26-27(22,23)24/h18,20H,2-17H2,1H3,(H2,22,23,24)/t18-/m1/s1 |
| AuxInfo | 1/1/N:2,4,6,8,10,12,14,16,15,13,11,9,7,5,3,17,18,19,1,22,20,21,23,24,25,26,27/E:(22,23,24)/F:2,4,6,8,10,12,14,16,15,13,11,9,7,5,3,17,18,19,1,22,20,23,24,21,25,26,27/E:(22,23)/rA:66cCCCCCCCCCCCCCCCCCCCOOOOOOOPHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14s15;;;s17s18;d1;;s19;;;s1s17;s18;d21s23s24s26;s2;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s22;s23;s24;/rC:;-7.5,-12.9904,0;-.5,-.866,0;-7,-12.1244,0;-1,-1.7321,0;-6.5,-11.2583,0;-1.5,-2.5981,0;-6,-10.3923,0;-2,-3.4641,0;-5.5,-9.5263,0;-2.5,-4.3301,0;-5,-8.6603,0;-3,-5.1962,0;-4.5,-7.7942,0;-3.5,-6.0622,0;-4,-6.9282,0;0,1.7321,0;1,3.4641,0;.5,2.5981,0;1,0,0;2.5,6.0622,0;-.366,3.0981,0;2.866,4.6962,0;1.134,5.6962,0;-.5,.866,0;1.5,4.3301,0;2,5.1962,0;-7.933,-12.7404,0;-7.067,-13.2404,0;-7.75,-13.4234,0;-.067,-1.116,0;-.933,-.616,0;-6.567,-12.3744,0;-7.433,-11.8744,0;-.567,-1.9821,0;-1.433,-1.4821,0;-6.067,-11.5083,0;-6.933,-11.0083,0;-1.067,-2.8481,0;-1.933,-2.3481,0;-5.567,-10.6423,0;-6.433,-10.1423,0;-1.567,-3.7141,0;-2.433,-3.2141,0;-5.067,-9.7763,0;-5.933,-9.2763,0;-2.933,-4.0801,0;-2.067,-4.5801,0;-4.567,-8.9103,0;-5.433,-8.4103,0;-3.433,-4.9462,0;-2.567,-5.4462,0;-4.067,-8.0442,0;-4.933,-7.5442,0;-3.933,-5.8122,0;-3.067,-6.3122,0;-3.567,-7.1782,0;-4.433,-6.6782,0;.433,1.4821,0;-.433,1.9821,0;.567,3.7141,0;1.433,3.2141,0;.933,2.3481,0;-.799,2.8481,0;3.299,4.9462,0;.701,5.4462,0; |
| Duplicates | ChEBI15799;ChEBI64023_s0 |
| mol2_Path | /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000015750-0000015999/ChEBI15799.mol2 |
| pdbqt_Path | /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000015750-0000015999/ChEBI15799.pdbqt |
| sdf_Path | /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000015750-0000015999/ChEBI15799.sdf |