| ChEBI186965 (101432) |
| Formula | C22H38O5 |
| MW | 382.54 |
| InChIKey | RQOFITYRYPQNLL-HXTKINSTNA-N |
| Entry_Date | 2023-11-01 |
| Net_Charge | 0 |
| Number_Atoms | 65 |
| Number_Heavy_Atoms | 27 |
| Number_Rings | 1 |
| Number_Bonds | 65 |
| Rotat_Bonds | 16 |
| Unbranched_Chain | 6 |
| Chiral_Centers | 4 |
| ONatoms | 5 |
| HB_Donor | 3 |
| HB_Acceptor | 5 |
| OpenEye_HB_Donors | 3 |
| OpenEye_HB_Acceptors | 4 |
| Lipinski_HB_Donors | 3 |
| Lipinski_HB_Acceptors | 5 |
| Lipinski_Violations | 0 |
| XLogP3 | 0 |
| XLogP | 3.34 |
| logP | 4.1112 |
| PSA | 94.83 |
| MR | 109.315 |
| ABS | 0.55 |
| Solubility | soluble |
| Aggregator | Pass |
| PM7_Heat_of_Formation_kcal_per_mol | -274.88622 |
| PM7_Total_Energy_ev | -4693.62033 |
| PM7_Electronic_Energy_ev | -40625.50253 |
| PM7_Dipole_Debye | 3.54041 |
| PM7_Point_Group | C1 |
| PM7_HOMO_Energy_ev | -10.102 |
| PM7_LUMO_Energy_ev | 0.424 |
| PM7_COSMO_Area_square_ang | 432.37 |
| PM7_COSMO_Volue_cubic_ang | 532.97 |
| PM7_Electron_Affinity_ev | -0.424 |
| PM7_Ionization_Energy_ev | 10.102 |
| PM7_Energy_Gap_ev | 10.526 |
| PM7_Global_Hardness_ev | 5.263 |
| PM7_Global_Softness_ev | 0.19000570017100513 |
| PM7_Chemical_Potential_ev | -4.839 |
| PM7_Electronigativity_ev | 4.839 |
| PM7_Back_Donation_Energy_ev | -1.31575 |
| PM7_Electrophilicity_ev | 2.2245792323769713 |
| OPENEYE_Name | 7-[(1~{R},2~{R},3~{R})-3-hydroxy-2-[(~{E},3~{R})-3-hydroxy-4,4-dimethyl-oct-1-enyl]-5-oxo-cyclopentyl]heptanoic acid |
| SMILES | C1(=O)CC(C(C1CCCCCCC(=O)O)C=CC(C(C)(C)CCCC)O)O |
| Canonical_SMILES | CCCCC([C@@H](/C=C/[C@H]1[C@H](O)CC(=O)[C@@H]1CCCCCCC(=O)O)O)(C)C |
| InChI | 1/C22H38O5/c1-4-5-14-22(2,3)20(25)13-12-17-16(18(23)15-19(17)24)10-8-6-7-9-11-21(26)27/h12-13,16-17,19-20,24-25H,4-11,14-15H2,1-3H3,(H,26,27)/f/h26H |
| InChI_3D | 1S/C22H38O5/c1-4-5-14-22(2,3)20(25)13-12-17-16(18(23)15-19(17)24)10-8-6-7-9-11-21(26)27/h12-13,16-17,19-20,24-25H,4-11,14-15H2,1-3H3,(H,26,27)/b13-12+/t16-,17-,19-,20-/m1/s1 |
| AuxInfo | 1/1/N:9,10,11,14,17,19,18,16,15,13,12,2,3,20,5,6,7,1,8,21,4,22,23,26,27,24,25/E:(2,3)(26,27)/F:9,10,11,14,17,19,18,16,15,13,12,2,3,20,5,6,7,1,8,21,4,22,23,26,27,25,24/E:(2,3)/rA:65cCCCCCCCCCCCCCCCCCCCCCCOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;w2;;s1;s1;s2s6;s5s7;;;;s4;s6;s9;s12;s13;s14;s15;s16s18;s17;s3;s10s11s20s21;d1;d4;s4;s8;s21;s2;s3;s5;s5;s6;s7;s8;s9;s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s25;s26;s27;/rC:;-1.6745,2.8406,0;-1.3675,3.7923,0;7.3865,-2.212,0;-1.0014,0,0;.3117,.9519,0;-.5007,1.5426,0;-1.3079,.9519,0;.2578,7.9586,0;-3.3797,6.0174,0;-3.4507,4.605,0;6.4736,-1.8037,0;1.9092,.2375,0;-.4839,7.2879,0;5.5607,-1.3955,0;2.8221,-.1708,0;-1.2256,6.6172,0;4.6479,-.9872,0;3.735,-.579,0;-1.9673,5.9464,0;-2.0383,4.534,0;-2.709,5.2757,0;.5869,-.8097,0;7.4894,-3.2067,0;8.1965,-1.6255,0;-2.9071,.2411,0;-1.2966,5.2047,0;-2.1633,2.7356,0;-.8787,3.8973,0;-.9496,-.4973,0;-1.4907,-.1031,0;.5621,1.3847,0;-.1665,1.9145,0;-1.5585,1.3846,0;-.0776,8.3295,0;.5932,7.5878,0;.6286,8.294,0;-3.0089,6.3528,0;-3.7506,5.682,0;-3.7151,6.3882,0;-3.7861,4.9758,0;-3.1153,4.2341,0;-3.8215,4.2696,0;6.2695,-2.2602,0;6.6777,-1.3473,0;2.1134,.6939,0;1.7051,-.219,0;-.1485,6.917,0;-.8193,7.6587,0;5.3566,-1.8519,0;5.7648,-.9391,0;3.0262,.2857,0;2.618,-.6272,0;-1.561,6.988,0;-.8902,6.2463,0;4.4437,-1.4437,0;4.852,-.5308,0;3.9391,-.1226,0;3.5309,-1.0354,0;-2.3027,6.3173,0;-1.6319,5.5756,0;-2.4091,4.1986,0;8.6529,-1.8296,0;-3.3114,.5353,0;-.8207,5.0512,0; |
| Duplicates | ChEBI186965 |
| mol2_Path | /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186750-0000186999/ChEBI186965.mol2 |
| pdbqt_Path | /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186750-0000186999/ChEBI186965.pdbqt |
| sdf_Path | /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186750-0000186999/ChEBI186965.sdf |