| ChEBI28031 (7984) |
| Formula | C20H30O5 |
| MW | 350.45 |
| InChIKey | CBOMORHDRONZRN-LQFNOIFHNA-N |
| Entry_Date | 2023-11-01 |
| Net_Charge | 0 |
| Number_Atoms | 55 |
| Number_Heavy_Atoms | 25 |
| Number_Rings | 1 |
| Number_Bonds | 55 |
| Rotat_Bonds | 14 |
| 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 | 0.4 |
| logP | 3.0271 |
| PSA | 94.83 |
| MR | 99.0134 |
| ABS | 0.55 |
| Solubility | moderately |
| Aggregator | Pass |
| PM7_Heat_of_Formation_kcal_per_mol | -214.35864 |
| PM7_Total_Energy_ev | -4338.15218 |
| PM7_Electronic_Energy_ev | -35832.84115 |
| PM7_Dipole_Debye | 2.00722 |
| PM7_Point_Group | C1 |
| PM7_HOMO_Energy_ev | -9.606 |
| PM7_LUMO_Energy_ev | 0.377 |
| PM7_COSMO_Area_square_ang | 374.31 |
| PM7_COSMO_Volue_cubic_ang | 474.83 |
| PM7_Electron_Affinity_ev | -0.377 |
| PM7_Ionization_Energy_ev | 9.606 |
| PM7_Energy_Gap_ev | 9.983 |
| PM7_Global_Hardness_ev | 4.9915 |
| PM7_Global_Softness_ev | 0.20034057898427327 |
| PM7_Chemical_Potential_ev | -4.6145 |
| PM7_Electronigativity_ev | 4.6145 |
| PM7_Back_Donation_Energy_ev | -1.247875 |
| PM7_Electrophilicity_ev | 2.132987103075228 |
| OPENEYE_Name | (~{Z})-7-[(1~{R},2~{R},3~{R})-3-hydroxy-2-[(1~{E},3~{S},5~{Z})-3-hydroxyocta-1,5-dienyl]-5-oxo-cyclopentyl]hept-5-enoic acid |
| SMILES | C1(=O)CC(C(C1CC=CCCCC(=O)O)C=CC(CC=CCC)O)O |
| Canonical_SMILES | CC/C=CC[C@@H](/C=C/[C@H]1[C@H](O)CC(=O)[C@@H]1C/C=CCCCC(=O)O)O |
| InChI | 1/C20H30O5/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/h3-4,6-7,12-13,15-17,19,21,23H,2,5,8-11,14H2,1H3,(H,24,25)/f/h24H |
| InChI_3D | 1S/C20H30O5/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/h3-4,6-7,12-13,15-17,19,21,23H,2,5,8-11,14H2,1H3,(H,24,25)/b6-3-,7-4-,13-12+/t15-,16+,17+,19+/m0/s1 |
| AuxInfo | 1/1/N:13,15,6,5,16,7,4,19,17,14,18,3,2,9,20,10,11,1,12,8,25,21,24,22,23/E:(24,25)/F:13,15,6,5,16,7,4,19,17,14,18,3,2,9,20,10,11,1,12,8,25,21,24,23,22/rA:55cCCCCCCCCCCCCCCCCCCCCOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;w2;;w4;;w6;;s1;s1;s2s10;s9s11;;s4s10;s6s13;s5;s7;s8;s16s18;s3s17;d1;d8;s8;s12;s20;s2;s3;s4;s5;s6;s7;s9;s9;s10;s11;s12;s13;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s23;s24;s25;/rC:;-1.6745,2.8406,0;-1.3675,3.7923,0;2.8221,-.1708,0;2.925,-1.1655,0;-3.0728,6.9691,0;-3.3797,6.0174,0;6.5765,-2.7984,0;-1.0014,0,0;.3117,.9519,0;-.5007,1.5426,0;-1.3079,.9519,0;-1.1174,7.3892,0;1.9092,.2375,0;-2.0951,7.1791,0;3.8379,-1.5737,0;-2.709,5.2757,0;5.6636,-2.3902,0;4.7507,-1.9819,0;-2.0383,4.534,0;.5869,-.8097,0;6.6794,-3.7931,0;7.3865,-2.212,0;-2.9071,.2411,0;-1.2966,5.2047,0;-2.1633,2.7356,0;-.8787,3.8973,0;3.2271,.1225,0;2.52,-1.4587,0;-3.4081,7.34,0;-3.8686,5.9124,0;-.9496,-.4973,0;-1.4907,-.1031,0;.5621,1.3847,0;-.1665,1.9145,0;-1.5585,1.3846,0;-1.0124,6.9003,0;-1.2224,7.878,0;-.6285,7.4942,0;1.7051,-.219,0;2.1134,.6939,0;-1.9901,6.6903,0;-2.2001,7.668,0;4.042,-1.1173,0;3.6337,-2.0301,0;-2.3381,5.6111,0;-3.0798,4.9403,0;5.4595,-2.8466,0;5.8677,-1.9337,0;4.9549,-1.5255,0;4.5466,-2.4384,0;-2.4091,4.1986,0;7.8429,-2.4161,0;-3.3114,.5353,0;-.8207,5.0512,0; |
| Duplicates | ChEBI28031 |
| mol2_Path | /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000028000-0000028249/ChEBI28031.mol2 |
| pdbqt_Path | /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000028000-0000028249/ChEBI28031.pdbqt |
| sdf_Path | /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000028000-0000028249/ChEBI28031.sdf |