| ChEBI3404_m1 (1233) |
| Formula | C21H35O5 |
| MW | 367.5 |
| InChIKey | DLJKPYFALUEJCK-ZQUCTMSMNA-M |
| Entry_Date | 2023-11-01 |
| Net_Charge | -1 |
| Number_Atoms | 62 |
| Number_Heavy_Atoms | 26 |
| Number_Rings | 1 |
| Number_Bonds | 62 |
| Rotat_Bonds | 16 |
| Unbranched_Chain | 6 |
| Chiral_Centers | 5 |
| ONatoms | 5 |
| HB_Donor | 4 |
| HB_Acceptor | 5 |
| OpenEye_HB_Donors | 3 |
| OpenEye_HB_Acceptors | 5 |
| Lipinski_HB_Donors | 3 |
| Lipinski_HB_Acceptors | 5 |
| Lipinski_Violations | 0 |
| XLogP3 | 0 |
| XLogP | 2.79 |
| logP | 3.433 |
| PSA | 97.99 |
| MR | 105.294 |
| ABS | 0.56 |
| Solubility | soluble |
| Aggregator | Pass |
| PM7_Heat_of_Formation_kcal_per_mol | -286.28163 |
| PM7_Total_Energy_ev | -4531.04066 |
| PM7_Electronic_Energy_ev | -39144.87039 |
| PM7_Dipole_Debye | 22.68609 |
| PM7_Point_Group | C1 |
| PM7_HOMO_Energy_ev | -4.466 |
| PM7_LUMO_Energy_ev | 2.853 |
| PM7_COSMO_Area_square_ang | 406.24 |
| PM7_COSMO_Volue_cubic_ang | 509.16 |
| PM7_Electron_Affinity_ev | -2.853 |
| PM7_Ionization_Energy_ev | 4.466 |
| PM7_Energy_Gap_ev | 7.319 |
| PM7_Global_Hardness_ev | 3.6595 |
| PM7_Global_Softness_ev | 0.27326137450471377 |
| PM7_Chemical_Potential_ev | -0.8065 |
| PM7_Electronigativity_ev | 0.8065 |
| PM7_Back_Donation_Energy_ev | -0.914875 |
| PM7_Electrophilicity_ev | 0.08887037163546932 |
| OPENEYE_Name | (~{Z})-7-[(1~{R},2~{R},3~{S},5~{S})-3,5-dihydroxy-2-[(~{E},3~{S})-3-hydroxy-3-methyl-oct-1-enyl]cyclopentyl]hept-5-enoate |
| SMILES | C(=CC(C)(CCCCC)O)C1C(C(CC1O)O)CC=CCCCC(=O)[O-] |
| Canonical_SMILES | CCCCC[C@@](/C=C/[C@H]1[C@@H](O)C[C@@H]([C@@H]1C/C=CCCCC(=O)O)O)(O)C |
| InChI | 1/C21H36O5/c1-3-4-9-13-21(2,26)14-12-17-16(18(22)15-19(17)23)10-7-5-6-8-11-20(24)25/h5,7,12,14,16-19,22-23,26H,3-4,6,8-11,13,15H2,1-2H3,(H,24,25)/p-1/fC21H35O5/q-1 |
| InChI_3D | 1S/C21H36O5/c1-3-4-9-13-21(2,26)14-12-17-16(18(22)15-19(17)23)10-7-5-6-8-11-20(24)25/h5,7,12,14,16-19,22-23,26H,3-4,6,8-11,13,15H2,1-2H3,(H,24,25)/b7-5-,14-12+/t16-,17-,18+,19+,21+/m1/s1 |
| AuxInfo | 1/1/N:11,12,16,18,4,14,3,17,19,13,15,1,20,2,6,8,7,10,9,5,21,25,24,22,23,26/E:(24,25)/F:m/E:m/rA:61cCCCCCCCCCCCCCCCCCCCCCO-OOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:w1;;w3;;;s1;s7;s6s7;s6s8;;;s3s8;s4;s5;s11;s14s15;s16;s18;s19;s2s12s20;s5;d5;s9;s10;s21;s1;s2;s3;s4;s6;s6;s7;s8;s9;s10;s11;s11;s11;s12;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s24;s25;s26;/rC:.9778,-.2094,0;1.6481,.5327,0;-.7164,-2.7352,0;-1.5259,-3.3223,0;-1.1113,-7.3007,0;-.5007,1.5426,0;;-1.0014,0,0;.3117,.9519,0;-1.3079,.9519,0;3.6729,5.2125,0;2.4165,-.6545,0;-.82,-1.7406,0;-1.4223,-4.3169,0;-1.215,-6.3061,0;3.4635,4.2346,0;-1.3186,-5.3115,0;3.2541,3.2568,0;3.0447,2.279,0;2.8353,1.3011,0;2.6259,.3233,0;-.1981,-7.7083,0;-1.9208,-7.8878,0;1.1882,2.4666,0;-2.9071,.2411,0;3.6038,.1139,0;1.1316,-.6852,0;1.4943,1.0085,0;-.2598,-2.939,0;-1.9825,-3.1185,0;-.8361,1.9134,0;-.1665,1.9145,0;-.0526,-.4972,0;-1.4907,-.1031,0;.7681,.7478,0;-1.5585,1.3846,0;4.1619,5.1078,0;3.184,5.3172,0;3.7776,5.7014,0;1.9276,-.5498,0;2.9054,-.7592,0;2.3118,-1.1434,0;-1.3173,-1.7924,0;-.3227,-1.6888,0;-.9249,-4.265,0;-1.9196,-4.3687,0;-1.7123,-6.3579,0;-.7177,-6.2543,0;2.9746,4.3393,0;3.9524,4.1299,0;-.8213,-5.2597,0;-1.8159,-5.3633,0;2.7652,3.3615,0;3.743,3.1521,0;2.5558,2.3837,0;3.5336,2.1743,0;2.3464,1.4058,0;3.3242,1.1964,0;.9387,2.8998,0;-3.3114,.5353,0;3.7575,-.3618,0; |
| Duplicates | ChEBI3404_m1;ChEBI59205 |
| mol2_Path | /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003250-0000003499/ChEBI3404_m1.mol2 |
| pdbqt_Path | /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003250-0000003499/ChEBI3404_m1.pdbqt |
| sdf_Path | /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003250-0000003499/ChEBI3404_m1.sdf |