| ChEBI182442_s0_p0 (97553) |
| Formula | C18H30O6 |
| MW | 342.43 |
| InChIKey | QFZISQBFEIXWDM-NPQUBYNZNA-N |
| Entry_Date | 2023-11-01 |
| Net_Charge | 0 |
| Number_Atoms | 54 |
| Number_Heavy_Atoms | 24 |
| Number_Rings | 0 |
| Number_Bonds | 53 |
| Rotat_Bonds | 16 |
| Unbranched_Chain | 4 |
| Chiral_Centers | 3 |
| ONatoms | 6 |
| HB_Donor | 4 |
| HB_Acceptor | 6 |
| OpenEye_HB_Donors | 4 |
| OpenEye_HB_Acceptors | 4 |
| Lipinski_HB_Donors | 4 |
| Lipinski_HB_Acceptors | 6 |
| Lipinski_Violations | 0 |
| XLogP3 | 0 |
| XLogP | 1.45 |
| logP | 2.6042 |
| PSA | 115.06 |
| MR | 93.5592 |
| ABS | 0.55 |
| Solubility | soluble |
| Aggregator | Pass |
| PM7_Heat_of_Formation_kcal_per_mol | -294.46114 |
| PM7_Total_Energy_ev | -4389.15175 |
| PM7_Electronic_Energy_ev | -31647.40819 |
| PM7_Dipole_Debye | 1.32988 |
| PM7_Point_Group | C1 |
| PM7_HOMO_Energy_ev | -9.773 |
| PM7_LUMO_Energy_ev | -0.255 |
| PM7_COSMO_Area_square_ang | 403.01 |
| PM7_COSMO_Volue_cubic_ang | 453.17 |
| PM7_Electron_Affinity_ev | 0.255 |
| PM7_Ionization_Energy_ev | 9.773 |
| PM7_Energy_Gap_ev | 9.518 |
| PM7_Global_Hardness_ev | 4.759 |
| PM7_Global_Softness_ev | 0.21012817818869511 |
| PM7_Chemical_Potential_ev | -5.014 |
| PM7_Electronigativity_ev | 5.014 |
| PM7_Back_Donation_Energy_ev | -1.18975 |
| PM7_Electrophilicity_ev | 2.64133179239336 |
| OPENEYE_Name | (2~{E},4~{E},7~{S},12~{S},13~{R})-12-hydroxy-13-(hydroxymethyl)-3,5,7-trimethyl-tetradeca-2,4-dienedioic acid |
| SMILES | C(=C(C=C(C)CC(C)CCCCC(C(C(=O)O)CO)O)C)C(=O)O |
| Canonical_SMILES | OC[C@H]([C@H](CCCC[C@@H](C/C(=C/C(=C/C(=O)O)/C)/C)C)O)C(=O)O |
| InChI | 1/C18H30O6/c1-12(8-13(2)9-14(3)10-17(21)22)6-4-5-7-16(20)15(11-19)18(23)24/h9-10,12,15-16,19-20H,4-8,11H2,1-3H3,(H,21,22)(H,23,24)/f/h21,23H |
| InChI_3D | 1S/C18H30O6/c1-12(8-13(2)9-14(3)10-17(21)22)6-4-5-7-16(20)15(11-19)18(23)24/h9-10,12,15-16,19-20H,4-8,11H2,1-3H3,(H,21,22)(H,23,24)/b13-9+,14-10+/t12-,15+,16-/m0/s1 |
| AuxInfo | 1/1/N:9,8,7,11,12,13,14,10,2,1,15,17,4,3,16,18,5,6,23,24,19,21,20,22/E:(21,22)(23,24)/F:9,8,7,11,12,13,14,10,2,1,15,17,4,3,16,18,5,6,23,24,21,19,22,20/rA:54cCCCCCCCCCCCCCCCCCCOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;w1s2;w2;s1;;s3;s4;;s4;;s11;s11;s12;;s6s15;s9s10s13;s14s16;d5;d6;s5;s6;s15;s18;s1;s2;s7;s7;s7;s8;s8;s8;s9;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s17;s18;s21;s22;s23;s24;/rC:;0,-1.7321,0;-.5,-.866,0;-.5,-2.5981,0;-.5,.866,0;6.5622,-.8301,0;-1.5,-.866,0;-1.5,-2.5981,0;1.366,-3.8301,0;0,-3.4641,0;2.5981,-1.9641,0;3.4641,-1.4641,0;1.7321,-2.4641,0;4.3301,-.9641,0;6.9282,.5359,0;6.0622,.0359,0;.866,-2.9641,0;5.1962,-.4641,0;-1.5,.866,0;6.0622,-1.6962,0;0,1.7321,0;7.5622,-.8301,0;7.7942,1.0359,0;4.6962,.4019,0;.5,0,0;.5,-1.7321,0;-1.5,-1.366,0;-1.5,-.366,0;-2,-.866,0;-1.5,-2.0981,0;-1.5,-3.0981,0;-2,-2.5981,0;1.799,-3.5801,0;.933,-4.0801,0;1.616,-4.2631,0;-.433,-3.7141,0;.25,-3.8971,0;2.8481,-2.3971,0;2.3481,-1.5311,0;3.2141,-1.0311,0;3.7141,-1.8971,0;1.9821,-2.8971,0;1.4821,-2.0311,0;4.0801,-.5311,0;4.5801,-1.3971,0;7.1782,.1029,0;6.6782,.9689,0;5.8122,.4689,0;.616,-2.5311,0;5.4462,-.8971,0;-.25,2.1651,0;7.8122,-1.2631,0;8.2272,.7859,0;4.1962,.4019,0; |
| Duplicates | ChEBI182442_s0_p0;ChEBI182819_s0_p0 |
| mol2_Path | /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182250-0000182499/ChEBI182442_s0_p0.mol2 |
| pdbqt_Path | /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182250-0000182499/ChEBI182442_s0_p0.pdbqt |
| sdf_Path | /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182250-0000182499/ChEBI182442_s0_p0.sdf |