| ChEBI179140 (95186) |
| Formula | C25H40O4 |
| MW | 404.59 |
| InChIKey | HDIQCISTZKHUDO-UHFFFAOYNA-N |
| Entry_Date | 2023-11-01 |
| Net_Charge | 0 |
| Number_Atoms | 69 |
| Number_Heavy_Atoms | 29 |
| Number_Rings | 0 |
| Number_Bonds | 68 |
| Rotat_Bonds | 21 |
| Unbranched_Chain | 21 |
| Chiral_Centers | 1 |
| ONatoms | 4 |
| HB_Donor | 2 |
| HB_Acceptor | 3 |
| OpenEye_HB_Donors | 2 |
| OpenEye_HB_Acceptors | 3 |
| Lipinski_HB_Donors | 2 |
| Lipinski_HB_Acceptors | 4 |
| Lipinski_Violations | 0 |
| XLogP3 | 0 |
| XLogP | 4.8 |
| logP | 5.5847 |
| PSA | 66.76 |
| MR | 123.528 |
| ABS | 0.55 |
| Solubility | poorly |
| Aggregator | Pass |
| PM7_Heat_of_Formation_kcal_per_mol | -160.96628 |
| PM7_Total_Energy_ev | -4790.96101 |
| PM7_Electronic_Energy_ev | -43889.20517 |
| PM7_Dipole_Debye | 2.28041 |
| PM7_Point_Group | C1 |
| PM7_HOMO_Energy_ev | -9.425 |
| PM7_LUMO_Energy_ev | 0.868 |
| PM7_COSMO_Area_square_ang | 448.34 |
| PM7_COSMO_Volue_cubic_ang | 597.23 |
| PM7_Electron_Affinity_ev | -0.868 |
| PM7_Ionization_Energy_ev | 9.425 |
| PM7_Energy_Gap_ev | 10.293 |
| PM7_Global_Hardness_ev | 5.1465 |
| PM7_Global_Softness_ev | 0.1943068104537064 |
| PM7_Chemical_Potential_ev | -4.2785 |
| PM7_Electronigativity_ev | 4.2785 |
| PM7_Back_Donation_Energy_ev | -1.286625 |
| PM7_Electrophilicity_ev | 1.7784477071796367 |
| OPENEYE_Name | [(2~{S})-2,3-dihydroxypropyl] (4~{Z},7~{Z},10~{Z},13~{Z},16~{Z})-docosa-4,7,10,13,16-pentaenoate |
| SMILES | C(=CCC=CCC=CCCCCC)CC=CCC=CCCC(=O)OCC(CO)O |
| Canonical_SMILES | CCCCC/C=CC/C=CC/C=CC/C=CC/C=CCCC(=O)OC[C@H](CO)O |
| InChI | 1/C25H40O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-25(28)29-23-24(27)22-26/h6-7,9-10,12-13,15-16,18-19,24,26-27H,2-5,8,11,14,17,20-23H2,1H3 |
| InChI_3D | 1S/C25H40O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-25(28)29-23-24(27)22-26/h6-7,9-10,12-13,15-16,18-19,24,26-27H,2-5,8,11,14,17,20-23H2,1H3/b7-6-,10-9-,13-12-,16-15-,19-18-/t24-/m0/s1 |
| AuxInfo | 1/0/N:12,20,22,21,18,10,8,16,6,4,14,2,1,13,3,5,15,7,9,17,19,23,24,25,11,27,28,26,29/rA:69cCCCCCCCCCCCCCCCCCCCCCCCCCOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:w1;;;w3;w4;;;w7;w8;;;s1s3;s2s4;s5s7;s6s8;s9;s10;s11s17;s12;s18;s20s21;;;s23s24;d11;s23;s25;s11s24;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s12;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;s27;s28;/rC:;-.5,-.866,0;-1,1.7321,0;.5,-2.5981,0;-.5,2.5981,0;0,-3.4641,0;-1.5,4.3301,0;1,-5.1962,0;-1,5.1962,0;2,-5.1962,0;-2.5,7.7942,0;4.5,-9.5263,0;-.5,.866,0;0,-1.7321,0;-1,3.4641,0;.5,-4.3301,0;-1.5,6.0622,0;2.5,-6.0622,0;-2,6.9282,0;4,-8.6603,0;3,-6.9282,0;3.5,-7.7942,0;-5,10.3923,0;-4,8.6603,0;-4.5,9.5263,0;-2,8.6603,0;-5.5,11.2583,0;-3.634,10.0263,0;-3.5,7.7942,0;.5,0,0;-1,-.866,0;-1.5,1.7321,0;1,-2.5981,0;0,2.5981,0;-.5,-3.4641,0;-2,4.3301,0;.75,-5.6292,0;-.5,5.1962,0;2.25,-4.7631,0;4.067,-9.7763,0;4.933,-9.2763,0;4.75,-9.9593,0;-.933,.616,0;-.067,1.116,0;.433,-1.4821,0;-.433,-1.9821,0;-1.433,3.2141,0;-.567,3.7141,0;.067,-4.5801,0;.933,-4.0801,0;-1.933,5.8122,0;-1.067,6.3122,0;2.067,-6.3122,0;2.933,-5.8122,0;-1.567,7.1782,0;-2.433,6.6782,0;4.433,-8.4103,0;3.567,-8.9103,0;2.567,-7.1782,0;3.433,-6.6782,0;3.933,-7.5442,0;3.067,-8.0442,0;-5.433,10.1423,0;-4.567,10.6423,0;-3.567,8.9103,0;-4.433,8.4103,0;-4.933,9.2763,0;-6,11.2583,0;-3.634,10.5263,0; |
| Duplicates | ChEBI179140 |
| mol2_Path | /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179000-0000179249/ChEBI179140.mol2 |
| pdbqt_Path | /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179000-0000179249/ChEBI179140.pdbqt |
| sdf_Path | /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179000-0000179249/ChEBI179140.sdf |