| ChEBI178528 (94659) |
| Formula | C22H34O4 |
| MW | 362.51 |
| InChIKey | MOTPSJUHMGPRFZ-LNNLXFCONA-N |
| Entry_Date | 2023-11-01 |
| Net_Charge | 0 |
| Number_Atoms | 60 |
| Number_Heavy_Atoms | 26 |
| Number_Rings | 1 |
| Number_Bonds | 60 |
| Rotat_Bonds | 14 |
| Unbranched_Chain | 6 |
| Chiral_Centers | 3 |
| ONatoms | 4 |
| HB_Donor | 2 |
| HB_Acceptor | 4 |
| OpenEye_HB_Donors | 2 |
| OpenEye_HB_Acceptors | 3 |
| Lipinski_HB_Donors | 2 |
| Lipinski_HB_Acceptors | 4 |
| Lipinski_Violations | 0 |
| XLogP3 | 0 |
| XLogP | 3.8 |
| logP | 4.6924 |
| PSA | 74.6 |
| MR | 107.206 |
| ABS | 0.55 |
| Solubility | poorly |
| Aggregator | Pass |
| PM7_Heat_of_Formation_kcal_per_mol | -185.48708 |
| PM7_Total_Energy_ev | -4342.72069 |
| PM7_Electronic_Energy_ev | -38650.07536 |
| PM7_Dipole_Debye | 3.70989 |
| PM7_Point_Group | C1 |
| PM7_HOMO_Energy_ev | -10.051 |
| PM7_LUMO_Energy_ev | -0.597 |
| PM7_COSMO_Area_square_ang | 378.17 |
| PM7_COSMO_Volue_cubic_ang | 494.55 |
| PM7_Electron_Affinity_ev | 0.597 |
| PM7_Ionization_Energy_ev | 10.051 |
| PM7_Energy_Gap_ev | 9.454 |
| PM7_Global_Hardness_ev | 4.727 |
| PM7_Global_Softness_ev | 0.2115506663845991 |
| PM7_Chemical_Potential_ev | -5.324 |
| PM7_Electronigativity_ev | 5.324 |
| PM7_Back_Donation_Energy_ev | -1.18175 |
| PM7_Electrophilicity_ev | 2.9981992807277345 |
| OPENEYE_Name | (~{Z})-7-[(1~{R},2~{S})-2-[(~{E},3~{R})-3-hydroxy-4,4-dimethyl-oct-1-enyl]-5-oxo-cyclopent-3-en-1-yl]hept-5-enoic acid |
| SMILES | C1=CC(C(C1=O)CC=CCCCC(=O)O)C=CC(C(C)(C)CCCC)O |
| Canonical_SMILES | CCCCC([C@@H](/C=C/[C@H]1C=CC(=O)[C@@H]1C/C=CCCCC(=O)O)O)(C)C |
| InChI | 1/C22H34O4/c1-4-5-16-22(2,3)20(24)15-13-17-12-14-19(23)18(17)10-8-6-7-9-11-21(25)26/h6,8,12-15,17-18,20,24H,4-5,7,9-11,16H2,1-3H3,(H,25,26)/f/h25H |
| InChI_3D | 1S/C22H34O4/c1-4-5-16-22(2,3)20(24)15-13-17-12-14-19(23)18(17)10-8-6-7-9-11-21(25)26/h6,8,12-15,17-18,20,24H,4-5,7,9-11,16H2,1-3H3,(H,25,26)/b8-6-,15-13+/t17-,18-,20-/m1/s1 |
| AuxInfo | 1/1/N:11,12,13,17,19,7,15,6,18,14,16,2,4,1,5,20,9,10,3,21,8,22,23,26,24,25/E:(2,3)(25,26)/F:11,12,13,17,19,7,15,6,18,14,16,2,4,1,5,20,9,10,3,21,8,22,23,26,25,24/E:(2,3)/rA:60cCCCCCCCCCCCCCCCCCCCCCCOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;w4;;w6;;s2s4;s3s9;;;;s6s10;s7;s8;s11;s15s16;s17;s19;s5;s12s13s20s21;d3;d8;s8;s21;s1;s2;s4;s5;s6;s7;s9;s10;s11;s11;s11;s12;s12;s12;s13;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s25;s26;/rC:;1.0014,0,0;-.3065,.9519,0;2.9106,.2375,0;3.0135,-.7572,0;-1.3438,3.5823,0;-1.0369,4.534,0;-3.7198,7.5008,0;1.3131,.9519,0;.5007,1.5426,0;6.4722,2.0778,0;5.7521,-1.9819,0;4.431,-2.4866,0;-.6731,2.8406,0;-1.7076,5.2757,0;-3.0491,6.7591,0;6.064,1.1649,0;-2.3783,6.0174,0;5.6557,.252,0;5.2475,-.6608,0;3.9264,-1.1655,0;4.8393,-1.5737,0;-1.2577,1.2606,0;-3.4128,8.4525,0;-4.6975,7.2908,0;4.3346,-.2526,0;-.2944,-.4041,0;1.2948,-.4048,0;3.3156,.5307,0;2.6085,-1.0504,0;-1.8327,3.4773,0;-.548,4.639,0;1.5635,1.3847,0;.8349,1.9145,0;6.9287,1.8737,0;6.0158,2.2819,0;6.6764,2.5342,0;5.9563,-1.5255,0;5.548,-2.4384,0;6.2086,-2.1861,0;4.8875,-2.6907,0;3.9746,-2.2825,0;4.2269,-2.943,0;-.3022,3.1759,0;-1.0439,2.5052,0;-2.0784,4.9403,0;-1.3367,5.6111,0;-2.6782,7.0944,0;-3.4199,6.4237,0;5.6076,1.369,0;6.5204,.9608,0;-2.7492,5.682,0;-2.0075,6.3528,0;5.1993,.4562,0;6.1122,.0479,0;5.7039,-.8649,0;4.7911,-.4567,0;3.7223,-1.6219,0;-5.0329,7.6616,0;4.0414,.1524,0; |
| Duplicates | ChEBI178528 |
| mol2_Path | /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000178500-0000178749/ChEBI178528.mol2 |
| pdbqt_Path | /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000178500-0000178749/ChEBI178528.pdbqt |
| sdf_Path | /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000178500-0000178749/ChEBI178528.sdf |