| ChEBI179154_s0 (95199) |
| Formula | C27H58NO6P |
| MW | 523.73 |
| InChIKey | XPESREFDQRQDRB-UHFFFAOYNA-N |
| Entry_Date | 2023-11-01 |
| Net_Charge | 0 |
| Number_Atoms | 94 |
| Number_Heavy_Atoms | 35 |
| Number_Rings | 0 |
| Number_Bonds | 93 |
| Rotat_Bonds | 29 |
| Unbranched_Chain | 21 |
| Chiral_Centers | 1 |
| ONatoms | 7 |
| HB_Donor | 2 |
| HB_Acceptor | 3 |
| OpenEye_HB_Donors | 1 |
| OpenEye_HB_Acceptors | 4 |
| Lipinski_HB_Donors | 1 |
| Lipinski_HB_Acceptors | 7 |
| Lipinski_Violations | 2 |
| XLogP3 | 0 |
| XLogP | 7.33 |
| logP | 6.8553 |
| PSA | 95.03 |
| MR | 148.52 |
| ABS | 0.17 |
| Solubility | soluble |
| Aggregator | Pass |
| PM7_Heat_of_Formation_kcal_per_mol | -382.36966 |
| PM7_Total_Energy_ev | -6236.06722 |
| PM7_Electronic_Energy_ev | -63414.45158 |
| PM7_Dipole_Debye | 14.95075 |
| PM7_Point_Group | C1 |
| PM7_HOMO_Energy_ev | -7.847 |
| PM7_LUMO_Energy_ev | -0.572 |
| PM7_COSMO_Area_square_ang | 580.64 |
| PM7_COSMO_Volue_cubic_ang | 742.31 |
| PM7_Electron_Affinity_ev | 0.572 |
| PM7_Ionization_Energy_ev | 7.847 |
| PM7_Energy_Gap_ev | 7.275 |
| PM7_Global_Hardness_ev | 3.6375 |
| PM7_Global_Softness_ev | 0.27491408934707906 |
| PM7_Chemical_Potential_ev | -4.2095 |
| PM7_Electronigativity_ev | 4.2095 |
| PM7_Back_Donation_Energy_ev | -0.909375 |
| PM7_Electrophilicity_ev | 2.4357237457044674 |
| OPENEYE_Name | [(2~{R})-2-hydroxy-3-nonadecoxy-propyl] 2-(trimethylammonio)ethyl phosphate |
| SMILES | CCCCCCCCCCCCCCCCCCCOCC(COP(=O)([O-])OCC[N+](C)(C)C)O |
| Canonical_SMILES | CCCCCCCCCCCCCCCCCCCOC[C@H](CO[P@@](=O)(OCC[N+](C)(C)C)O)O |
| InChI | 1/C27H58NO6P/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-23-32-25-27(29)26-34-35(30,31)33-24-22-28(2,3)4/h27,29H,5-26H2,1-4H3 |
| InChI_3D | 1S/C27H58NO6P/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-23-32-25-27(29)26-34-35(30,31)33-24-22-28(2,3)4/h27,29H,5-26H2,1-4H3/p+1/t27-/m1/s1 |
| AuxInfo | 1/0/N:1,2,3,4,5,6,7,8,9,10,11,12,13,14,15,16,17,18,19,20,21,22,23,24,25,26,27,28,31,29,30,32,33,34,35/E:(2,3,4)(30,31)/CRV:28+1,30-1/rA:93cCCCCCCCCCCCCCCCCCCCCCCCCCCCN+O-OOOOOPHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s1;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s17;s18;s19;s20;;s21;s22;;;s25s26;s2s3s4s22;;;s27;s23s25;s24;s26;s29d30s33s34;s1;s1;s1;s2;s2;s2;s3;s3;s3;s4;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;s19;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;s26;s26;s27;s31;/rC:;2,27,0;3,26,0;1,26,0;0,1,0;1,1,0;2,1,0;2,2,0;2,3,0;2,4,0;2,5,0;2,6,0;2,7,0;2,8,0;2,9,0;2,10,0;2,11,0;2,12,0;2,13,0;2,14,0;2,15,0;2,25,0;2,16,0;2,24,0;2,18,0;2,20,0;2,19,0;2,26,0;1,22,0;3,22,0;1,19,0;2,17,0;2,23,0;2,21,0;2,22,0;.5,0,0;0,-.5,0;-.5,0,0;1.5,27,0;2.5,27,0;2,27.5,0;3,26.5,0;3,25.5,0;3.5,26,0;1,25.5,0;1,26.5,0;.5,26,0;0,1.5,0;-.5,1,0;1,1.5,0;1,.5,0;2,.5,0;2.5,1,0;1.5,2,0;2.5,2,0;1.5,3,0;2.5,3,0;1.5,4,0;2.5,4,0;1.5,5,0;2.5,5,0;1.5,6,0;2.5,6,0;1.5,7,0;2.5,7,0;1.5,8,0;2.5,8,0;2.5,9,0;1.5,9,0;2.5,10,0;1.5,10,0;2.5,11,0;1.5,11,0;2.5,12,0;1.5,12,0;2.5,13,0;1.5,13,0;2.5,14,0;1.5,14,0;2.5,15,0;1.5,15,0;1.5,25,0;2.5,25,0;2.5,16,0;1.5,16,0;2.5,24,0;1.5,24,0;2.5,18,0;1.5,18,0;1.5,20,0;2.5,20,0;2.5,19,0;.75,18.567,0; |
| Duplicates | ChEBI179154_s0 |
| mol2_Path | /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179000-0000179249/ChEBI179154_s0.mol2 |
| pdbqt_Path | /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179000-0000179249/ChEBI179154_s0.pdbqt |
| sdf_Path | /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179000-0000179249/ChEBI179154_s0.sdf |