| ChEBI36075 (11729) |
| Formula | C20H32O5 |
| MW | 352.47 |
| InChIKey | SAKGBZWJAIABSY-LQFNOIFHNA-N |
| Entry_Date | 2023-11-01 |
| Net_Charge | 0 |
| Number_Atoms | 57 |
| Number_Heavy_Atoms | 25 |
| Number_Rings | 1 |
| Number_Bonds | 57 |
| Rotat_Bonds | 15 |
| 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 | 0.63 |
| logP | 2.8189 |
| PSA | 97.99 |
| MR | 99.9752 |
| ABS | 0.55 |
| Solubility | moderately |
| Aggregator | Pass |
| PM7_Heat_of_Formation_kcal_per_mol | -227.08187 |
| PM7_Total_Energy_ev | -4365.34543 |
| PM7_Electronic_Energy_ev | -36982.08671 |
| PM7_Dipole_Debye | 5.65322 |
| PM7_Point_Group | C1 |
| PM7_HOMO_Energy_ev | -9.642 |
| PM7_LUMO_Energy_ev | 0.687 |
| PM7_COSMO_Area_square_ang | 374.64 |
| PM7_COSMO_Volue_cubic_ang | 486.67 |
| PM7_Electron_Affinity_ev | -0.687 |
| PM7_Ionization_Energy_ev | 9.642 |
| PM7_Energy_Gap_ev | 10.329 |
| PM7_Global_Hardness_ev | 5.1645 |
| PM7_Global_Softness_ev | 0.1936295866008326 |
| PM7_Chemical_Potential_ev | -4.4775 |
| PM7_Electronigativity_ev | 4.4775 |
| PM7_Back_Donation_Energy_ev | -1.291125 |
| PM7_Electrophilicity_ev | 1.9409435811792042 |
| OPENEYE_Name | (~{Z})-7-[(1~{R},2~{R},3~{R},5~{S})-3,5-dihydroxy-2-[(1~{E},3~{S},5~{Z})-3-hydroxyocta-1,5-dienyl]cyclopentyl]hept-5-enoic acid |
| SMILES | C(=CC(CC=CCC)O)C1C(C(CC1O)O)CC=CCCCC(=O)O |
| Canonical_SMILES | CC/C=CC[C@@H](/C=C/[C@H]1[C@H](O)C[C@@H]([C@@H]1C/C=CCCCC(=O)O)O)O |
| InChI | 1/C20H32O5/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/h3-4,6-7,12-13,15-19,21-23H,2,5,8-11,14H2,1H3,(H,24,25)/f/h24H |
| InChI_3D | 1S/C20H32O5/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/h3-4,6-7,12-13,15-19,21-23H,2,5,8-11,14H2,1H3,(H,24,25)/b6-3-,7-4-,13-12+/t15-,16+,17+,18-,19+/m0/s1 |
| AuxInfo | 1/1/N:13,15,5,4,16,6,3,19,17,14,18,2,1,8,20,10,9,12,11,7,25,24,23,21,22/E:(24,25)/F:13,15,5,4,16,6,3,19,17,14,18,2,1,8,20,10,9,12,11,7,25,24,23,22,21/rA:57cCCCCCCCCCCCCCCCCCCCCOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:w1;;w3;;w5;;;s1;s9;s8s9;s8s10;;s3s10;s5s13;s4;s6;s7;s16s18;s2s17;d7;s7;s11;s12;s20;s1;s2;s3;s4;s5;s6;s8;s8;s9;s10;s11;s12;s13;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s22;s23;s24;s25;/rC:.9778,-.2094,0;1.2854,-1.1609,0;-.7164,-2.7352,0;-1.5259,-3.3223,0;4.8891,-1.047,0;4.2189,-1.7891,0;-1.1113,-7.3007,0;-.5007,1.5426,0;;-1.0014,0,0;.3117,.9519,0;-1.3079,.9519,0;6.8448,-1.4658,0;-.82,-1.7406,0;5.867,-1.2564,0;-1.4223,-4.3169,0;3.2411,-1.5797,0;-1.215,-6.3061,0;-1.3186,-5.3115,0;2.2632,-1.3703,0;-1.9208,-7.8878,0;-.1981,-7.7083,0;1.1882,2.4666,0;-2.9071,.2411,0;2.4726,-.3925,0;1.313,.1617,0;.9503,-1.532,0;-.2598,-2.939,0;-1.9825,-3.1185,0;4.7354,-.5713,0;4.3727,-2.2649,0;-.8361,1.9134,0;-.1665,1.9145,0;-.0526,-.4972,0;-1.4907,-.1031,0;.7681,.7478,0;-1.5585,1.3846,0;6.7401,-1.9547,0;6.9495,-.9769,0;7.3337,-1.5705,0;-1.3173,-1.7924,0;-.3227,-1.6888,0;5.7623,-1.7453,0;5.9717,-.7675,0;-.9249,-4.265,0;-1.9196,-4.3687,0;3.3458,-1.0908,0;3.1364,-2.0687,0;-1.7123,-6.3579,0;-.7177,-6.2543,0;-.8213,-5.2597,0;-1.8159,-5.3633,0;2.1585,-1.8592,0;-.1463,-8.2056,0;1.6882,2.4661,0;-3.3114,.5353,0;2.9484,-.2387,0; |
| Duplicates | ChEBI36075;ChEBI157746 |
| mol2_Path | /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000036000-0000036249/ChEBI36075.mol2 |
| pdbqt_Path | /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000036000-0000036249/ChEBI36075.pdbqt |
| sdf_Path | /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000036000-0000036249/ChEBI36075.sdf |