| ChEBI15626 (5036) |
| Formula | C20H32O4 |
| MW | 336.47 |
| InChIKey | ZIOZYRSDNLNNNJ-PKSOQXRJNA-N |
| Entry_Date | 2023-11-01 |
| Net_Charge | 0 |
| Number_Atoms | 56 |
| Number_Heavy_Atoms | 24 |
| Number_Rings | 0 |
| Number_Bonds | 55 |
| Rotat_Bonds | 17 |
| Unbranched_Chain | 10 |
| 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 | 3.8 |
| logP | 5.6848 |
| PSA | 66.76 |
| MR | 100.787 |
| ABS | 0.55 |
| Solubility | poorly |
| Aggregator | Pass |
| PM7_Heat_of_Formation_kcal_per_mol | -114.26722 |
| PM7_Total_Energy_ev | -4066.89307 |
| PM7_Electronic_Energy_ev | -34328.80225 |
| PM7_Dipole_Debye | 3.48916 |
| PM7_Point_Group | C1 |
| PM7_HOMO_Energy_ev | -9.028 |
| PM7_LUMO_Energy_ev | 0.068 |
| PM7_COSMO_Area_square_ang | 362.97 |
| PM7_COSMO_Volue_cubic_ang | 484.02 |
| PM7_Electron_Affinity_ev | -0.068 |
| PM7_Ionization_Energy_ev | 9.028 |
| PM7_Energy_Gap_ev | 9.096 |
| PM7_Global_Hardness_ev | 4.548 |
| PM7_Global_Softness_ev | 0.2198768689533861 |
| PM7_Chemical_Potential_ev | -4.48 |
| PM7_Electronigativity_ev | 4.48 |
| PM7_Back_Donation_Energy_ev | -1.137 |
| PM7_Electrophilicity_ev | 2.20650835532102 |
| OPENEYE_Name | (5~{Z},8~{Z},10~{E},12~{S},14~{Z})-12-hydroperoxyicosa-5,8,10,14-tetraenoic acid |
| SMILES | C(=CCC=CCCCC(=O)O)C=CC(CC=CCCCCC)OO |
| Canonical_SMILES | CCCCC/C=CC[C@@H](/C=C/C=CC/C=CCCCC(=O)O)OO |
| InChI | 1/C20H32O4/c1-2-3-4-5-10-13-16-19(24-23)17-14-11-8-6-7-9-12-15-18-20(21)22/h7-11,13-14,17,19,23H,2-6,12,15-16,18H2,1H3,(H,21,22)/f/h21H |
| InChI_3D | 1S/C20H32O4/c1-2-3-4-5-10-13-16-19(24-23)17-14-11-8-6-7-9-12-15-18-20(21)22/h7-11,13-14,17,19,23H,2-6,12,15-16,18H2,1H3,(H,21,22)/b9-7-,11-8-,13-10-,17-14+/t19-/m0/s1 |
| AuxInfo | 1/1/N:10,16,19,18,13,11,5,3,6,7,1,12,8,2,17,14,4,15,20,9,21,22,23,24/E:(21,22)/F:10,16,19,18,13,11,5,3,6,7,1,12,8,2,17,14,4,15,20,9,22,21,23,24/rA:56cCCCCCCCCCCCCCCCCCCCCOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;w1;w2;;w5;;w7;;;s3s5;s6;s7;s8;s9;s10;s12s15;s13;s16s18;s4s14;d9;s9;;s20s23;s1;s2;s3;s4;s5;s6;s7;s8;s10;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s22;s23;/rC:;-.5,-.866,0;-.5,.866,0;-1.5,-.866,0;.5,2.5981,0;1.5,2.5981,0;-2.5,-4.3301,0;-3,-3.4641,0;3.5,6.0622,0;-5,-8.6603,0;0,1.7321,0;2,3.4641,0;-3,-5.1962,0;-2.5,-2.5981,0;3,5.1962,0;-4.5,-7.7942,0;2.5,4.3301,0;-3.5,-6.0622,0;-4,-6.9282,0;-2,-1.7321,0;4.5,6.0622,0;3,6.9282,0;-3.7321,-1.7321,0;-2.866,-1.2321,0;.5,0,0;-.25,-1.299,0;-1,.866,0;-1.75,-.433,0;.25,3.0311,0;1.75,2.1651,0;-2,-4.3301,0;-3.5,-3.4641,0;-5.433,-8.4103,0;-4.567,-8.9103,0;-5.25,-9.0933,0;-.433,1.9821,0;.433,1.4821,0;1.567,3.7141,0;2.433,3.2141,0;-3.433,-4.9462,0;-2.567,-5.4462,0;-2.067,-2.8481,0;-2.933,-2.3481,0;3.433,4.9462,0;2.567,5.4462,0;-4.067,-8.0442,0;-4.933,-7.5442,0;2.067,4.5801,0;2.933,4.0801,0;-3.933,-5.8122,0;-3.067,-6.3122,0;-3.567,-7.1782,0;-4.433,-6.6782,0;-1.567,-1.9821,0;3.25,7.3612,0;-4.1651,-1.4821,0; |
| Duplicates | ChEBI15626;ChEBI34145 |
| mol2_Path | /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000015500-0000015749/ChEBI15626.mol2 |
| pdbqt_Path | /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000015500-0000015749/ChEBI15626.pdbqt |
| sdf_Path | /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000015500-0000015749/ChEBI15626.sdf |