| ChEBI193380_s0_p7 (106725) |
| Formula | C22H48NO7P |
| MW | 469.6 |
| InChIKey | JCYSKRLDWLPBNQ-MPIMZMORNA-N |
| Entry_Date | 2023-11-01 |
| Net_Charge | 0 |
| Number_Atoms | 80 |
| Number_Heavy_Atoms | 31 |
| Number_Rings | 0 |
| Number_Bonds | 79 |
| Rotat_Bonds | 25 |
| Unbranched_Chain | 11 |
| Chiral_Centers | 2 |
| ONatoms | 8 |
| HB_Donor | 3 |
| HB_Acceptor | 3 |
| OpenEye_HB_Donors | 4 |
| OpenEye_HB_Acceptors | 5 |
| Lipinski_HB_Donors | 2 |
| Lipinski_HB_Acceptors | 8 |
| Lipinski_Violations | 0 |
| XLogP3 | 0 |
| XLogP | 4.18 |
| logP | 3.7015 |
| PSA | 131.9 |
| MR | 127.16 |
| ABS | 0.55 |
| Solubility | very |
| Aggregator | Pass |
| PM7_Heat_of_Formation_kcal_per_mol | -404.45313 |
| PM7_Total_Energy_ev | -5781.77273 |
| PM7_Electronic_Energy_ev | -50806.05905 |
| PM7_Dipole_Debye | 8.10774 |
| PM7_Point_Group | C1 |
| PM7_HOMO_Energy_ev | -9.163 |
| PM7_LUMO_Energy_ev | 0.303 |
| PM7_COSMO_Area_square_ang | 534.82 |
| PM7_COSMO_Volue_cubic_ang | 616.81 |
| PM7_Electron_Affinity_ev | -0.303 |
| PM7_Ionization_Energy_ev | 9.163 |
| PM7_Energy_Gap_ev | 9.466 |
| PM7_Global_Hardness_ev | 4.733 |
| PM7_Global_Softness_ev | 0.21128248468201985 |
| PM7_Chemical_Potential_ev | -4.43 |
| PM7_Electronigativity_ev | 4.43 |
| PM7_Back_Donation_Energy_ev | -1.18325 |
| PM7_Electrophilicity_ev | 2.0731988168180857 |
| OPENEYE_Name | 2-azaniumylethyl [(2~{R})-2-hydroxy-3-[(2~{S})-2-methoxy-14-methyl-pentadecoxy]propyl] phosphate |
| SMILES | CC(C)CCCCCCCCCCCC(COCC(COP(=O)([O-])OCC[NH3+])O)OC |
| Canonical_SMILES | CO[C@H](COC[C@H](CO[P@](=O)(OCC[NH3+])O)O)CCCCCCCCCCCC(C)C |
| InChI | 1/C22H48NO7P/c1-20(2)13-11-9-7-5-4-6-8-10-12-14-22(27-3)19-28-17-21(24)18-30-31(25,26)29-16-15-23/h20-22,24H,4-19,23H2,1-3H3,(H,25,26)/f/h23H |
| InChI_3D | 1S/C22H48NO7P/c1-20(2)13-11-9-7-5-4-6-8-10-12-14-22(27-3)19-28-17-21(24)18-30-31(25,26)29-16-15-23/h20-22,24H,4-19,23H2,1-3H3,(H,25,26)/p+1/t21-,22+/m1/s1 |
| AuxInfo | 1/1/N:1,2,3,4,5,6,7,8,9,10,11,12,13,14,15,16,18,19,17,20,22,21,23,25,24,26,27,28,29,30,31/E:(1,2)(25,26)/F:m/E:m/rA:79cCCCCCCCCCCCCCCCCCCCCCCN+OOO-OOOOPHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s5;s6;s7;s8;s9;s10;s11;s12;;s15;;;;s1s2s13;s14s17;s18s19;s15;;s22;;s3s21;s17s18;s16;s19;d24s26s29s30;s1;s1;s1;s2;s2;s2;s3;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;s19;s20;s21;s22;s23;s23;s25;s23;/rC:;-1,1,0;12,3,0;6,1,0;5,1,0;7,1,0;4,1,0;8,1,0;3,1,0;9,1,0;2,1,0;10,1,0;1,1,0;11,1,0;22,1,0;21,1,0;13,1,0;15,1,0;17,1,0;0,1,0;12,1,0;16,1,0;23,1,0;19,0,0;16,0,0;19,2,0;12,2,0;14,1,0;20,1,0;18,1,0;19,1,0;.5,0,0;0,-.5,0;-.5,0,0;-1,1.5,0;-1,.5,0;-1.5,1,0;11.5,3,0;12.5,3,0;12,3.5,0;6,1.5,0;6,.5,0;5,.5,0;5,1.5,0;7,1.5,0;7,.5,0;4,.5,0;4,1.5,0;8,1.5,0;8,.5,0;3,.5,0;3,1.5,0;9,1.5,0;9,.5,0;2,.5,0;2,1.5,0;10,1.5,0;10,.5,0;1,.5,0;1,1.5,0;11,1.5,0;11,.5,0;22,.5,0;22,1.5,0;21,1.5,0;21,.5,0;13,1.5,0;13,.5,0;15,1.5,0;15,.5,0;17,.5,0;17,1.5,0;0,1.5,0;12,.5,0;16,1.5,0;23,.5,0;23,1.5,0;15.567,-.25,0;23.5,1,0; |
| Duplicates | ChEBI193380_s0_p7 |
| mol2_Path | /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193250-0000193499/ChEBI193380_s0_p7.mol2 |
| pdbqt_Path | /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193250-0000193499/ChEBI193380_s0_p7.pdbqt |
| sdf_Path | /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193250-0000193499/ChEBI193380_s0_p7.sdf |