| ChEBI190627_s0 (104559) |
| Formula | C24H46NO4 |
| MW | 412.63 |
| InChIKey | FJSIIGPPYZJEHW-IFZJRIQRNA-O |
| Entry_Date | 2023-11-01 |
| Net_Charge | 1 |
| Number_Atoms | 75 |
| Number_Heavy_Atoms | 29 |
| Number_Rings | 0 |
| Number_Bonds | 74 |
| Rotat_Bonds | 21 |
| Unbranched_Chain | 16 |
| Chiral_Centers | 1 |
| ONatoms | 5 |
| HB_Donor | 1 |
| HB_Acceptor | 3 |
| OpenEye_HB_Donors | 1 |
| OpenEye_HB_Acceptors | 2 |
| Lipinski_HB_Donors | 1 |
| Lipinski_HB_Acceptors | 5 |
| Lipinski_Violations | 1 |
| XLogP3 | 0 |
| XLogP | 5.57 |
| logP | 5.7265 |
| PSA | 63.6 |
| MR | 122.439 |
| ABS | 0.55 |
| Solubility | moderately |
| Aggregator | Pass |
| PM7_Heat_of_Formation_kcal_per_mol | -96.74225 |
| PM7_Total_Energy_ev | -4931.61468 |
| PM7_Electronic_Energy_ev | -49135.09128 |
| PM7_Dipole_Debye | 20.36261 |
| PM7_Point_Group | C1 |
| PM7_HOMO_Energy_ev | -11.179 |
| PM7_LUMO_Energy_ev | -4.194 |
| PM7_COSMO_Area_square_ang | 454.08 |
| PM7_COSMO_Volue_cubic_ang | 604.79 |
| PM7_Electron_Affinity_ev | 4.194 |
| PM7_Ionization_Energy_ev | 11.179 |
| PM7_Energy_Gap_ev | 6.985 |
| PM7_Global_Hardness_ev | 3.4925 |
| PM7_Global_Softness_ev | 0.2863278453829635 |
| PM7_Chemical_Potential_ev | -7.6865 |
| PM7_Electronigativity_ev | 7.6865 |
| PM7_Back_Donation_Energy_ev | -0.873125 |
| PM7_Electrophilicity_ev | 8.458451288475304 |
| OPENEYE_Name | [(2~{R})-3-carboxy-2-[(~{Z})-heptadec-7-enoyl]oxy-propyl]-trimethyl-ammonium |
| SMILES | C(=CCCCCCCCCC)CCCCCC(=O)OC(CC(=O)O)C[N+](C)(C)C |
| Canonical_SMILES | CCCCCCCCC/C=CCCCCCC(=O)O[C@@H](C[N+](C)(C)C)CC(=O)O |
| InChI | 1/C24H45NO4/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-24(28)29-22(20-23(26)27)21-25(2,3)4/h13-14,22H,5-12,15-21H2,1-4H3/p+1/fC24H46NO4/h26H/q+1 |
| InChI_3D | 1S/C24H45NO4/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-24(28)29-22(20-23(26)27)21-25(2,3)4/h13-14,22H,5-12,15-21H2,1-4H3/p+1/b14-13-/t22-/m1/s1 |
| AuxInfo | 1/1/N:5,6,7,8,13,17,20,22,21,19,15,10,2,1,9,14,18,16,12,11,23,24,3,4,25,26,28,27,29/E:(2,3,4)(26,27)/F:5,6,7,8,13,17,20,22,21,19,15,10,2,1,9,14,18,16,12,11,23,24,3,4,25,28,26,27,29/E:(2,3,4)/CRV:25+1,27-1/rA:75cCCCCCCCCCCCCCCCCCCCCCCCCN+OOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:w1;;;;;;;s1;s2;s3;s4;s5;s9;s10;s12;s13;s14s16;s15;s17;s19;s20s21;;s11s23;s6s7s8s23;d3;d4;s3;s4s24;s1;s2;s5;s5;s5;s6;s6;s6;s7;s7;s7;s8;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;s28;/rC:;-.5,-.866,0;-4.7321,5.9282,0;-3,5.1962,0;4,-8.6603,0;-.4019,8.4282,0;-1.768,8.7942,0;-.7679,7.0622,0;-.5,.866,0;0,-1.7321,0;-3.866,6.4282,0;-2.5,4.3301,0;3.5,-7.7942,0;-1,1.7321,0;.5,-2.5981,0;-2,3.4641,0;3,-6.9282,0;-1.5,2.5981,0;1,-3.4641,0;2.5,-6.0622,0;1.5,-4.3301,0;2,-5.1962,0;-2.134,7.4282,0;-3,6.9282,0;-1.2679,7.9282,0;-4.7321,4.9282,0;-4,5.1962,0;-5.5981,6.4282,0;-2.5,6.0622,0;.5,0,0;-1,-.866,0;4.433,-8.4103,0;3.567,-8.9103,0;4.25,-9.0933,0;-.1519,7.9952,0;-.6519,8.8612,0;.0311,8.6782,0;-1.3349,9.0442,0;-2.201,8.5442,0;-2.018,9.2272,0;-1.201,6.8122,0;-.3349,7.3122,0;-.5179,6.6292,0;-.067,1.116,0;-.933,.616,0;.433,-1.4821,0;-.433,-1.9821,0;-3.616,5.9952,0;-4.116,6.8612,0;-2.933,4.0801,0;-2.067,4.5801,0;3.067,-8.0442,0;3.933,-7.5442,0;-.567,1.9821,0;-1.433,1.4821,0;.933,-2.3481,0;.067,-2.8481,0;-2.433,3.2141,0;-1.567,3.7141,0;2.567,-7.1782,0;3.433,-6.6782,0;-1.067,2.8481,0;-1.933,2.3481,0;1.433,-3.2141,0;.567,-3.7141,0;2.067,-6.3122,0;2.933,-5.8122,0;1.933,-4.0801,0;1.067,-4.5801,0;1.567,-5.4462,0;2.433,-4.9462,0;-1.884,6.9952,0;-2.384,7.8612,0;-3.25,7.3612,0;-6.0311,6.1782,0; |
| Duplicates | ChEBI190627_s0 |
| mol2_Path | /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190500-0000190749/ChEBI190627_s0.mol2 |
| pdbqt_Path | /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190500-0000190749/ChEBI190627_s0.pdbqt |
| sdf_Path | /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190500-0000190749/ChEBI190627_s0.sdf |