| ChEBI184272_s0 (99008) |
| Formula | C21H22O9 |
| MW | 418.4 |
| InChIKey | GITZIUVITKYUSO-LELJVTLKNA-N |
| Entry_Date | 2023-11-01 |
| Net_Charge | 0 |
| Number_Atoms | 52 |
| Number_Heavy_Atoms | 30 |
| Number_Rings | 3 |
| Number_Bonds | 54 |
| Rotat_Bonds | 12 |
| Unbranched_Chain | 2 |
| Chiral_Centers | 5 |
| ONatoms | 9 |
| HB_Donor | 5 |
| HB_Acceptor | 7 |
| OpenEye_HB_Donors | 5 |
| OpenEye_HB_Acceptors | 6 |
| Lipinski_HB_Donors | 5 |
| Lipinski_HB_Acceptors | 9 |
| Lipinski_Violations | 0 |
| XLogP3 | 0 |
| XLogP | 0.56 |
| logP | 0.4787 |
| PSA | 153.75 |
| MR | 102.709 |
| ABS | 0.55 |
| Solubility | highly |
| Aggregator | Pass |
| PM7_Heat_of_Formation_kcal_per_mol | -325.26352 |
| PM7_Total_Energy_ev | -5533.28198 |
| PM7_Electronic_Energy_ev | -47050.39879 |
| PM7_Dipole_Debye | 5.19076 |
| PM7_Point_Group | C1 |
| PM7_HOMO_Energy_ev | -9.516 |
| PM7_LUMO_Energy_ev | -0.964 |
| PM7_COSMO_Area_square_ang | 379.78 |
| PM7_COSMO_Volue_cubic_ang | 472.16 |
| PM7_Electron_Affinity_ev | 0.964 |
| PM7_Ionization_Energy_ev | 9.516 |
| PM7_Energy_Gap_ev | 8.552 |
| PM7_Global_Hardness_ev | 4.276 |
| PM7_Global_Softness_ev | 0.23386342376052385 |
| PM7_Chemical_Potential_ev | -5.24 |
| PM7_Electronigativity_ev | 5.24 |
| PM7_Back_Donation_Energy_ev | -1.069 |
| PM7_Electrophilicity_ev | 3.21066417212348 |
| OPENEYE_Name | (2~{S},3~{S},4~{S},5~{S},6~{S})-3,4,5-trihydroxy-6-[4-hydroxy-2-(3-phenylpropanoyl)phenoxy]tetrahydropyran-2-carboxylic acid |
| SMILES | c1ccc(cc1)CCC(=O)c2cc(ccc2OC3C(C(C(C(O3)C(=O)O)O)O)O)O |
| Canonical_SMILES | OC(=O)[C@H]1O[C@@H](Oc2ccc(cc2C(=O)CCc2ccccc2)O)[C@H]([C@H]([C@@H]1O)O)O |
| InChI | 1/C21H22O9/c22-12-7-9-15(13(10-12)14(23)8-6-11-4-2-1-3-5-11)29-21-18(26)16(24)17(25)19(30-21)20(27)28/h1-5,7,9-10,16-19,21-22,24-26H,6,8H2,(H,27,28)/f/h27H |
| InChI_3D | 1S/C21H22O9/c22-12-7-9-15(13(10-12)14(23)8-6-11-4-2-1-3-5-11)29-21-18(26)16(24)17(25)19(30-21)20(27)28/h1-5,7,9-10,16-19,21-22,24-26H,6,8H2,(H,27,28)/t16-,17-,18-,19-,21+/m0/s1 |
| AuxInfo | 1/1/N:1,2,3,4,5,20,6,21,7,8,10,11,9,13,12,17,16,18,15,14,19,25,22,28,27,29,23,26,30,24/E:(2,3)(4,5)(27,28)/F:1,2,3,4,5,20,6,21,7,8,10,11,9,13,12,17,16,18,15,14,19,25,22,28,27,29,26,23,30,24/E:(2,3)(4,5)/rA:52cCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;d6;;s8;d4s5;s6d8;s7d9;s9;;s14;s15;s16;s17;s18;s10;s13s20;d13;d14;s15s19;s11;s14;s16;s17;s18;s12s19;s1;s2;s3;s4;s5;s6;s7;s8;s15;s16;s17;s18;s19;s20;s20;s21;s21;s25;s26;s27;s28;s29;/rC:3.6603,9.0187,0;2.6738,8.8547,0;4.3,8.2501,0;2.3235,7.9125,0;3.9497,7.3079,0;3.8369,2.0128,0;2.8463,1.8421,0;3.5424,3.7226,0;2.5517,3.5519,0;2.9597,7.1343,0;4.1799,2.9521,0;2.1987,2.6108,0;1.9143,4.3224,0;-1.2132,2.441,0;-.8675,1.5027,0;-.8675,.4975,0;;.8675,.4975,0;.8675,1.5027,0;2.6112,6.197,0;2.2627,5.2597,0;.9283,4.1555,0;-.5734,3.2096,0;0,2.0104,0;5.1654,3.1219,0;-2.1987,2.6108,0;-1.4629,-1.1481,0;1.1236,-1.3417,0;1.8525,.6702,0;1.2132,2.441,0;3.8345,9.4874,0;2.3556,9.2404,0;4.7929,8.3342,0;1.8303,7.8305,0;4.2696,6.9236,0;4.1574,1.6289,0;2.6748,1.3724,0;3.7159,4.1915,0;-1.3597,1.4149,0;-1.36,.5838,0;-.321,-.3833,0;1.0376,.0273,0;1.3597,1.4149,0;2.1426,6.3712,0;3.0799,6.0228,0;2.7314,5.0854,0;1.7941,5.4339,0;5.3383,3.5911,0;-2.3716,3.08,0;-1.9551,-1.2359,0;.9521,-1.8113,0;2.1735,.2869,0; |
| Duplicates | ChEBI184272_s0 |
| mol2_Path | /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184250-0000184499/ChEBI184272_s0.mol2 |
| pdbqt_Path | /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184250-0000184499/ChEBI184272_s0.pdbqt |
| sdf_Path | /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184250-0000184499/ChEBI184272_s0.sdf |