| ChEBI185966 (100540) |
| Formula | C20H34O6 |
| MW | 370.48 |
| InChIKey | WNNXWLICSWATQV-LQFNOIFHNA-N |
| Entry_Date | 2023-11-01 |
| Net_Charge | 0 |
| Number_Atoms | 60 |
| Number_Heavy_Atoms | 26 |
| Number_Rings | 1 |
| Number_Bonds | 60 |
| Rotat_Bonds | 17 |
| Unbranched_Chain | 6 |
| Chiral_Centers | 5 |
| ONatoms | 6 |
| HB_Donor | 4 |
| HB_Acceptor | 5 |
| OpenEye_HB_Donors | 4 |
| OpenEye_HB_Acceptors | 5 |
| Lipinski_HB_Donors | 4 |
| Lipinski_HB_Acceptors | 6 |
| Lipinski_Violations | 0 |
| XLogP3 | 0 |
| XLogP | 1.69 |
| logP | 2.5643 |
| PSA | 107.22 |
| MR | 101.534 |
| ABS | 0.55 |
| Solubility | very |
| Aggregator | Pass |
| PM7_Heat_of_Formation_kcal_per_mol | -278.27308 |
| PM7_Total_Energy_ev | -4687.90507 |
| PM7_Electronic_Energy_ev | -37245.97339 |
| PM7_Dipole_Debye | 5.10314 |
| PM7_Point_Group | C1 |
| PM7_HOMO_Energy_ev | -9.707 |
| PM7_LUMO_Energy_ev | 0.504 |
| PM7_COSMO_Area_square_ang | 433.11 |
| PM7_COSMO_Volue_cubic_ang | 492.18 |
| PM7_Electron_Affinity_ev | -0.504 |
| PM7_Ionization_Energy_ev | 9.707 |
| PM7_Energy_Gap_ev | 10.211 |
| PM7_Global_Hardness_ev | 5.1055 |
| PM7_Global_Softness_ev | 0.1958672020370189 |
| PM7_Chemical_Potential_ev | -4.6015 |
| PM7_Electronigativity_ev | 4.6015 |
| PM7_Back_Donation_Energy_ev | -1.276375 |
| PM7_Electrophilicity_ev | 2.073626701596318 |
| OPENEYE_Name | (~{Z},8~{S})-8-hydroxy-8-[(2~{S},4~{S},5~{S})-4-hydroxy-5-[(~{E},3~{S})-3-hydroxyoct-1-enyl]tetrahydrofuran-2-yl]oct-5-enoic acid |
| SMILES | C(=CC(CCCCC)O)C1C(CC(O1)C(CC=CCCCC(=O)O)O)O |
| Canonical_SMILES | CCCCC[C@@H](/C=C/[C@@H]1O[C@@H](C[C@@H]1O)[C@H](C/C=CCCCC(=O)O)O)O |
| InChI | 1/C20H34O6/c1-2-3-6-9-15(21)12-13-18-17(23)14-19(26-18)16(22)10-7-4-5-8-11-20(24)25/h4,7,12-13,15-19,21-23H,2-3,5-6,8-11,14H2,1H3,(H,24,25)/f/h24H |
| InChI_3D | 1S/C20H34O6/c1-2-3-6-9-15(21)12-13-18-17(23)14-19(26-18)16(22)10-7-4-5-8-11-20(24)25/h4,7,12-13,15-19,21-23H,2-3,5-6,8-11,14H2,1H3,(H,24,25)/b7-4-,13-12+/t15-,16-,17-,18-,19-/m0/s1 |
| AuxInfo | 1/1/N:10,14,16,3,11,17,4,15,18,12,13,2,1,6,19,20,8,7,9,5,25,26,24,21,23,22/E:(24,25)/F:10,14,16,3,11,17,4,15,18,12,13,2,1,6,19,20,8,7,9,5,25,26,24,23,21,22/rA:60cCCCCCCCCCCCCCCCCCCCCOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:w1;;w3;;;s1;s6s7;s6;;s3;s4;s5;s10;s11s13;s14;s16;s17;s2s18;s9s12;d5;s7s9;s5;s8;s19;s20;s1;s2;s3;s4;s6;s6;s7;s8;s9;s10;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s20;s23;s24;s25;s26;/rC:1.8142,1.8173,0;2.8142,1.8162,0;-3.8383,-1.5659,0;-3.7332,-.5714,0;-7.4935,-3.1906,0;;1.3133,.9518,0;1.0015,0,0;-.3065,.9518,0;5.8087,-3.3831,0;-4.7521,-1.9721,0;-2.8194,-.1652,0;-6.5797,-2.7844,0;5.3096,-2.5166,0;-5.6659,-2.3782,0;4.8105,-1.65,0;4.3115,-.7834,0;3.8124,.0831,0;3.3133,.9497,0;-1.9056,.241,0;-7.5986,-4.1851,0;.5008,1.5426,0;-8.3022,-2.6023,0;1.9793,-.2095,0;4.1799,1.4487,0;-2.3118,1.1548,0;1.5647,2.2506,0;3.0647,2.249,0;-3.434,-1.86,0;-4.1375,-.2773,0;.0518,-.4973,0;-.4893,-.1031,0;1.7697,.7476,0;.9488,-.4972,0;-.5571,1.3845,0;6.242,-3.1336,0;5.3754,-3.6327,0;6.0582,-3.8164,0;-4.9552,-1.5152,0;-4.549,-2.4289,0;-2.6163,-.6221,0;-3.0225,.2917,0;-6.3766,-3.2413,0;-6.7828,-2.3275,0;4.8763,-2.7661,0;5.7429,-2.267,0;-5.869,-1.9213,0;-5.4628,-2.8351,0;4.3773,-1.8995,0;5.2438,-1.4005,0;3.8782,-1.033,0;4.7447,-.5339,0;3.3791,-.1664,0;4.2457,.3327,0;2.88,.7001,0;-1.7025,-.2159,0;-8.7591,-2.8054,0;2.1331,-.6853,0;4.1804,1.9487,0;-2.0177,1.5591,0; |
| Duplicates | ChEBI185966 |
| mol2_Path | /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185750-0000185999/ChEBI185966.mol2 |
| pdbqt_Path | /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185750-0000185999/ChEBI185966.pdbqt |
| sdf_Path | /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185750-0000185999/ChEBI185966.sdf |