| ChEBI28852 (8448) |
| Formula | C20H36O5 |
| MW | 356.5 |
| InChIKey | DZUXGQBLFALXCR-LQFNOIFHNA-N |
| Entry_Date | 2023-11-01 |
| Net_Charge | 0 |
| Number_Atoms | 61 |
| Number_Heavy_Atoms | 25 |
| Number_Rings | 1 |
| Number_Bonds | 61 |
| Rotat_Bonds | 17 |
| Unbranched_Chain | 6 |
| Chiral_Centers | 5 |
| ONatoms | 5 |
| HB_Donor | 4 |
| HB_Acceptor | 5 |
| OpenEye_HB_Donors | 4 |
| OpenEye_HB_Acceptors | 4 |
| Lipinski_HB_Donors | 4 |
| Lipinski_HB_Acceptors | 5 |
| Lipinski_Violations | 0 |
| XLogP3 | 0 |
| XLogP | 2.75 |
| logP | 3.2669 |
| PSA | 97.99 |
| MR | 100.923 |
| ABS | 0.55 |
| Solubility | very |
| Aggregator | Pass |
| PM7_Heat_of_Formation_kcal_per_mol | -274.72054 |
| PM7_Total_Energy_ev | -4420.74785 |
| PM7_Electronic_Energy_ev | -38188.13236 |
| PM7_Dipole_Debye | 6.42319 |
| PM7_Point_Group | C1 |
| PM7_HOMO_Energy_ev | -9.879 |
| PM7_LUMO_Energy_ev | 0.779 |
| PM7_COSMO_Area_square_ang | 387.52 |
| PM7_COSMO_Volue_cubic_ang | 494.23 |
| PM7_Electron_Affinity_ev | -0.779 |
| PM7_Ionization_Energy_ev | 9.879 |
| PM7_Energy_Gap_ev | 10.658 |
| PM7_Global_Hardness_ev | 5.329 |
| PM7_Global_Softness_ev | 0.18765246762994933 |
| PM7_Chemical_Potential_ev | -4.55 |
| PM7_Electronigativity_ev | 4.55 |
| PM7_Back_Donation_Energy_ev | -1.33225 |
| PM7_Electrophilicity_ev | 1.942437605554513 |
| OPENEYE_Name | 7-[(1~{R},2~{R},3~{R},5~{S})-3,5-dihydroxy-2-[(~{E},3~{S})-3-hydroxyoct-1-enyl]cyclopentyl]heptanoic acid |
| SMILES | C(=CC(CCCCC)O)C1C(C(CC1O)O)CCCCCCC(=O)O |
| Canonical_SMILES | CCCCC[C@@H](/C=C/[C@H]1[C@H](O)C[C@@H]([C@@H]1CCCCCCC(=O)O)O)O |
| InChI | 1/C20H36O5/c1-2-3-6-9-15(21)12-13-17-16(18(22)14-19(17)23)10-7-4-5-8-11-20(24)25/h12-13,15-19,21-23H,2-11,14H2,1H3,(H,24,25)/f/h24H |
| InChI_3D | 1S/C20H36O5/c1-2-3-6-9-15(21)12-13-17-16(18(22)14-19(17)23)10-7-4-5-8-11-20(24)25/h12-13,15-19,21-23H,2-11,14H2,1H3,(H,24,25)/b13-12+/t15-,16+,17+,18-,19+/m0/s1 |
| AuxInfo | 1/1/N:9,12,15,17,16,18,14,13,19,11,10,2,1,4,20,6,5,8,7,3,25,24,23,21,22/E:(24,25)/F:9,12,15,17,16,18,14,13,19,11,10,2,1,4,20,6,5,8,7,3,25,24,23,22,21/rA:61cCCCCCCCCCCCCCCCCCCCCOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:w1;;;s1;s5;s4s5;s4s6;;s3;s6;s9;s10;s11;s12;s13;s14s16;s15;s18;s2s19;d3;s3;s7;s8;s20;s1;s2;s4;s4;s5;s6;s7;s8;s9;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s22;s23;s24;s25;/rC:1.7112,-.3665,0;2.0188,-1.318,0;-.1981,-7.7083,0;-.5007,1.5426,0;;-1.0014,0,0;.3117,.9519,0;-1.3079,.9519,0;7.8857,-2.5744,0;-.3018,-6.7136,0;-.82,-1.7406,0;6.9079,-2.365,0;-.4054,-5.719,0;-.7164,-2.7352,0;5.9301,-2.1556,0;-.5091,-4.7244,0;-.6127,-3.7298,0;4.9523,-1.9462,0;3.9744,-1.7368,0;2.9966,-1.5274,0;-1.0077,-8.2953,0;.7151,-8.1158,0;1.1882,2.4666,0;-2.9071,.2411,0;2.7872,-2.5052,0;2.0463,.0046,0;1.6836,-1.689,0;-.8361,1.9134,0;-.1665,1.9145,0;-.0526,-.4972,0;-1.4907,-.1031,0;.7681,.7478,0;-1.5585,1.3846,0;7.781,-3.0633,0;7.9904,-2.0855,0;8.3747,-2.6791,0;-.7991,-6.7655,0;.1955,-6.6618,0;-.3227,-1.6888,0;-1.3173,-1.7924,0;7.0126,-1.8761,0;6.8032,-2.8539,0;-.9027,-5.7709,0;.0919,-5.6672,0;-.2191,-2.6834,0;-1.2137,-2.787,0;6.0348,-1.6667,0;5.8254,-2.6445,0;-1.0064,-4.7762,0;-.0118,-4.6726,0;-.1154,-3.678,0;-1.11,-3.7816,0;5.057,-1.4573,0;4.8476,-2.4351,0;4.0791,-1.2479,0;3.8697,-2.2257,0;3.1013,-1.0385,0;.7669,-8.6131,0;1.6882,2.4661,0;-3.3114,.5353,0;2.3114,-2.659,0; |
| Duplicates | ChEBI28852;ChEBI165335;ChEBI169746_s0;ChEBI182073_s0;ChEBI192540 |
| mol2_Path | /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000028750-0000028999/ChEBI28852.mol2 |
| pdbqt_Path | /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000028750-0000028999/ChEBI28852.pdbqt |
| sdf_Path | /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000028750-0000028999/ChEBI28852.sdf |