| ChEBI19138_s0 (7086) |
| Formula | C20H32O3 |
| MW | 320.47 |
| InChIKey | ZNHVWPKMFKADKW-QWOVJGMINA-N |
| Entry_Date | 2023-11-01 |
| Net_Charge | 0 |
| Number_Atoms | 55 |
| Number_Heavy_Atoms | 23 |
| Number_Rings | 0 |
| Number_Bonds | 54 |
| Rotat_Bonds | 16 |
| Unbranched_Chain | 10 |
| Chiral_Centers | 1 |
| ONatoms | 3 |
| HB_Donor | 2 |
| HB_Acceptor | 3 |
| OpenEye_HB_Donors | 2 |
| OpenEye_HB_Acceptors | 2 |
| Lipinski_HB_Donors | 2 |
| Lipinski_HB_Acceptors | 3 |
| Lipinski_Violations | 0 |
| XLogP3 | 0 |
| XLogP | 4.19 |
| logP | 5.1875 |
| PSA | 57.53 |
| MR | 99.2916 |
| ABS | 0.55 |
| Solubility | poorly |
| Aggregator | Pass |
| PM7_Heat_of_Formation_kcal_per_mol | -131.79708 |
| PM7_Total_Energy_ev | -3774.25284 |
| PM7_Electronic_Energy_ev | -31176.7358 |
| PM7_Dipole_Debye | 3.7936 |
| PM7_Point_Group | C1 |
| PM7_HOMO_Energy_ev | -9.095 |
| PM7_LUMO_Energy_ev | 0.058 |
| PM7_COSMO_Area_square_ang | 363.33 |
| PM7_COSMO_Volue_cubic_ang | 470.4 |
| PM7_Electron_Affinity_ev | -0.058 |
| PM7_Ionization_Energy_ev | 9.095 |
| PM7_Energy_Gap_ev | 9.153 |
| PM7_Global_Hardness_ev | 4.5765 |
| PM7_Global_Softness_ev | 0.2185075931388616 |
| PM7_Chemical_Potential_ev | -4.5185 |
| PM7_Electronigativity_ev | 4.5185 |
| PM7_Back_Donation_Energy_ev | -1.144125 |
| PM7_Electrophilicity_ev | 2.2306175297716595 |
| OPENEYE_Name | (5~{Z},8~{Z},10~{Z},12~{R},14~{Z})-12-hydroxyicosa-5,8,10,14-tetraenoic acid |
| SMILES | C(=CCC=CCCCC(=O)O)C=CC(CC=CCCCCC)O |
| Canonical_SMILES | CCCCC/C=CC[C@H](/C=CC=C/C/C=CCCCC(=O)O)O |
| InChI | 1/C20H32O3/c1-2-3-4-5-10-13-16-19(21)17-14-11-8-6-7-9-12-15-18-20(22)23/h7-11,13-14,17,19,21H,2-6,12,15-16,18H2,1H3,(H,22,23)/f/h22H |
| InChI_3D | 1S/C20H32O3/c1-2-3-4-5-10-13-16-19(21)17-14-11-8-6-7-9-12-15-18-20(22)23/h7-11,13-14,17,19,21H,2-6,12,15-16,18H2,1H3,(H,22,23)/b9-7-,11-8-,13-10-,17-14-/t19-/m1/s1 |
| AuxInfo | 1/1/N:10,16,19,18,13,11,5,3,6,7,1,12,8,2,17,14,4,15,20,9,23,21,22/E:(22,23)/F:10,16,19,18,13,11,5,3,6,7,1,12,8,2,17,14,4,15,20,9,23,22,21/rA:55cCCCCCCCCCCCCCCCCCCCCOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;w1;w2;;w5;;w7;;;s3s5;s6;s7;s8;s9;s10;s12s15;s13;s16s18;s4s14;d9;s9;s20;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;-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;-2.866,-.7321,0; |
| Duplicates | ChEBI19138_s0;ChEBI34144;ChEBI34146;ChEBI84447_s0;ChEBI175105 |
| mol2_Path | /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000019000-0000019249/ChEBI19138_s0.mol2 |
| pdbqt_Path | /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000019000-0000019249/ChEBI19138_s0.pdbqt |
| sdf_Path | /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000019000-0000019249/ChEBI19138_s0.sdf |