| ChEBI186488_s0 (101014) |
| Formula | C24H48NO8P |
| MW | 509.62 |
| InChIKey | ZEECREVTOCXSIM-UHFFFAOYNA-N |
| Entry_Date | 2023-11-01 |
| Net_Charge | 0 |
| Number_Atoms | 83 |
| Number_Heavy_Atoms | 34 |
| Number_Rings | 0 |
| Number_Bonds | 82 |
| Rotat_Bonds | 25 |
| Unbranched_Chain | 13 |
| Chiral_Centers | 1 |
| ONatoms | 9 |
| HB_Donor | 1 |
| HB_Acceptor | 4 |
| OpenEye_HB_Donors | 0 |
| OpenEye_HB_Acceptors | 4 |
| Lipinski_HB_Donors | 0 |
| Lipinski_HB_Acceptors | 9 |
| Lipinski_Violations | 1 |
| XLogP3 | 0 |
| XLogP | 4.99 |
| logP | 5.0022 |
| PSA | 118.17 |
| MR | 134.422 |
| ABS | 0.55 |
| Solubility | soluble |
| Aggregator | Pass |
| PM7_Heat_of_Formation_kcal_per_mol | -434.92613 |
| PM7_Total_Energy_ev | -6322.75898 |
| PM7_Electronic_Energy_ev | -62563.55669 |
| PM7_Dipole_Debye | 23.19649 |
| PM7_Point_Group | C1 |
| PM7_HOMO_Energy_ev | -7.767 |
| PM7_LUMO_Energy_ev | -1.521 |
| PM7_COSMO_Area_square_ang | 528.35 |
| PM7_COSMO_Volue_cubic_ang | 651.11 |
| PM7_Electron_Affinity_ev | 1.521 |
| PM7_Ionization_Energy_ev | 7.767 |
| PM7_Energy_Gap_ev | 6.246 |
| PM7_Global_Hardness_ev | 3.123 |
| PM7_Global_Softness_ev | 0.3202049311559398 |
| PM7_Chemical_Potential_ev | -4.644 |
| PM7_Electronigativity_ev | 4.644 |
| PM7_Back_Donation_Energy_ev | -0.78075 |
| PM7_Electrophilicity_ev | 3.4528876080691644 |
| OPENEYE_Name | [(2~{R})-2-acetoxy-3-tetradecanoyloxy-propyl] 2-(trimethylammonio)ethyl phosphate |
| SMILES | C(=O)(C)OC(COC(=O)CCCCCCCCCCCCC)COP(=O)([O-])OCC[N+](C)(C)C |
| Canonical_SMILES | CCCCCCCCCCCCCC(=O)OC[C@@H](OC(=O)C)CO[P@@](=O)(OCC[N+](C)(C)C)O |
| InChI | 1/C24H48NO8P/c1-6-7-8-9-10-11-12-13-14-15-16-17-24(27)30-20-23(33-22(2)26)21-32-34(28,29)31-19-18-25(3,4)5/h23H,6-21H2,1-5H3 |
| InChI_3D | 1S/C24H48NO8P/c1-6-7-8-9-10-11-12-13-14-15-16-17-24(27)30-20-23(33-22(2)26)21-32-34(28,29)31-19-18-25(3,4)5/h23H,6-21H2,1-5H3/p+1/t23-/m1/s1 |
| AuxInfo | 1/0/N:4,3,5,6,7,9,11,13,15,17,19,18,16,14,12,10,8,20,21,22,23,1,24,2,25,27,28,26,29,30,32,33,31,34/E:(3,4,5)(28,29)/CRV:25+1,28-1/rA:82cCCCCCCCCCCCCCCCCCCCCCCCCN+O-OOOOOOOPHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s1;;;;;s2;s4;s8;s9;s10;s11;s12;s13;s14;s15;s16;s17s18;;s20;;;s22s23;s5s6s7s20;;d1;d2;;s2s22;s1s24;s21;s23;s26d29s32s33;s3;s3;s3;s4;s4;s4;s5;s5;s5;s6;s6;s6;s7;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;s19;s20;s20;s21;s21;s22;s22;s23;s23;s24;/rC:;-4,1.7321,0;-.5,-.866,0;-17,1.732,0;5.5,1.866,0;4.5,.866,0;4.5,2.866,0;-5,1.7321,0;-16,1.732,0;-6,1.7321,0;-15,1.732,0;-7,1.7321,0;-14,1.732,0;-8,1.7321,0;-13,1.732,0;-9,1.732,0;-12,1.732,0;-10,1.732,0;-11,1.732,0;3.5,1.866,0;2.5,1.866,0;-2.5,.866,0;-1.5,1.866,0;-1.5,.866,0;4.5,1.866,0;.5,.866,0;1,0,0;-3.5,2.5981,0;.5,2.866,0;-3.5,.866,0;-.5,.866,0;1.5,1.866,0;-.5,1.866,0;.5,1.866,0;-.067,-1.116,0;-.933,-.616,0;-.75,-1.299,0;-17,2.232,0;-17,1.232,0;-17.5,1.732,0;5.5,2.366,0;5.5,1.366,0;6,1.866,0;5,.866,0;4,.866,0;4.5,.366,0;4,2.866,0;5,2.866,0;4.5,3.366,0;-5,2.2321,0;-5,1.2321,0;-16,1.232,0;-16,2.232,0;-6,2.2321,0;-6,1.2321,0;-15,1.232,0;-15,2.232,0;-7,2.2321,0;-7,1.2321,0;-14,1.232,0;-14,2.232,0;-8,2.232,0;-8,1.2321,0;-13,1.232,0;-13,2.232,0;-9,2.232,0;-9,1.232,0;-12,1.232,0;-12,2.232,0;-10,2.232,0;-10,1.232,0;-11,1.232,0;-11,2.232,0;3.5,2.366,0;3.5,1.366,0;2.5,2.366,0;2.5,1.366,0;-2.5,1.366,0;-2.5,.366,0;-2,1.866,0;-1.5,2.366,0;-1.5,.366,0; |
| Duplicates | ChEBI186488_s0 |
| mol2_Path | /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186250-0000186499/ChEBI186488_s0.mol2 |
| pdbqt_Path | /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186250-0000186499/ChEBI186488_s0.pdbqt |
| sdf_Path | /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186250-0000186499/ChEBI186488_s0.sdf |