| ChEBI191524_s0 (105314) |
| Formula | C21H24O10 |
| MW | 436.41 |
| InChIKey | ZMYPTBCSUJAIQL-UHFFFAOYNA-N |
| Entry_Date | 2023-11-01 |
| Net_Charge | 0 |
| Number_Atoms | 55 |
| Number_Heavy_Atoms | 31 |
| Number_Rings | 3 |
| Number_Bonds | 57 |
| Rotat_Bonds | 14 |
| Unbranched_Chain | 3 |
| Chiral_Centers | 5 |
| ONatoms | 10 |
| HB_Donor | 6 |
| HB_Acceptor | 7 |
| OpenEye_HB_Donors | 6 |
| OpenEye_HB_Acceptors | 6 |
| Lipinski_HB_Donors | 6 |
| Lipinski_HB_Acceptors | 10 |
| Lipinski_Violations | 1 |
| XLogP3 | 0 |
| XLogP | -0.47 |
| logP | 0.0271 |
| PSA | 166.14 |
| MR | 105.468 |
| ABS | 0.55 |
| Solubility | highly |
| Aggregator | Pass |
| PM7_Heat_of_Formation_kcal_per_mol | -373.16377 |
| PM7_Total_Energy_ev | -5855.5971 |
| PM7_Electronic_Energy_ev | -49750.62396 |
| PM7_Dipole_Debye | 5.07798 |
| PM7_Point_Group | C1 |
| PM7_HOMO_Energy_ev | -9.137 |
| PM7_LUMO_Energy_ev | -0.726 |
| PM7_COSMO_Area_square_ang | 392.4 |
| PM7_COSMO_Volue_cubic_ang | 494.4 |
| PM7_Electron_Affinity_ev | 0.726 |
| PM7_Ionization_Energy_ev | 9.137 |
| PM7_Energy_Gap_ev | 8.411 |
| PM7_Global_Hardness_ev | 4.2055 |
| PM7_Global_Softness_ev | 0.23778385447628106 |
| PM7_Chemical_Potential_ev | -4.9315 |
| PM7_Electronigativity_ev | 4.9315 |
| PM7_Back_Donation_Energy_ev | -1.051375 |
| PM7_Electrophilicity_ev | 2.8914150814409703 |
| OPENEYE_Name | [(2~{R},3~{S},4~{S},5~{S},6~{R})-3,4,5-trihydroxy-6-(2-phenylethoxy)tetrahydropyran-2-yl]methyl 3,4,5-trihydroxybenzoate |
| SMILES | c1ccc(cc1)CCOC2C(C(C(C(O2)COC(=O)c3cc(c(c(c3)O)O)O)O)O)O |
| Canonical_SMILES | O[C@H]1[C@H](O)[C@@H](COC(=O)c2cc(O)c(c(c2)O)O)O[C@H]([C@H]1O)OCCc1ccccc1 |
| InChI | 1/C21H24O10/c22-13-8-12(9-14(23)16(13)24)20(28)30-10-15-17(25)18(26)19(27)21(31-15)29-7-6-11-4-2-1-3-5-11/h1-5,8-9,15,17-19,21-27H,6-7,10H2 |
| InChI_3D | 1S/C21H24O10/c22-13-8-12(9-14(23)16(13)24)20(28)30-10-15-17(25)18(26)19(27)21(31-15)29-7-6-11-4-2-1-3-5-11/h1-5,8-9,15,17-19,21-27H,6-7,10H2/t15-,17-,18+,19+,21-/m1/s1 |
| AuxInfo | 1/0/N:1,2,3,4,5,19,21,6,7,20,9,8,10,11,17,12,15,14,16,13,18,24,25,26,28,27,29,22,31,30,23/E:(2,3)(4,5)(8,9)(13,14)(22,23)/rA:55cCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;;d6s7;d4s5;s6;d7;d10s11;s8;;s14;s14;s15;s16;s9;s17;s19;d13;s17s18;s10;s11;s12;s14;s15;s16;s13s20;s18s21;s1;s2;s3;s4;s5;s6;s7;s14;s15;s16;s17;s18;s19;s19;s20;s20;s21;s21;s24;s25;s26;s27;s28;s29;/rC:2.9454,7.1425,0;3.5874,6.3758,0;1.9594,6.9756,0;3.2399,5.4325,0;1.6119,6.0324,0;-4.1354,5.3582,0;-2.5074,5.958,0;-3.1494,5.1912,0;2.2504,5.2561,0;-4.4829,6.3014,0;-2.8549,6.9012,0;-3.8444,7.0777,0;-2.8037,4.2529,0;;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;1.9046,4.3177,0;-1.4725,3.1448,0;1.5589,3.3794,0;-3.4435,3.4843,0;0,2.0104,0;-5.4689,6.4682,0;-2.2129,7.6679,0;-4.1901,8.016,0;1.1236,-1.3417,0;-1.4629,-1.1481,0;2.5912,.7997,0;-1.8182,4.0831,0;1.2132,2.441,0;3.1182,7.6117,0;4.08,6.4614,0;1.6401,7.3603,0;3.5609,5.0492,0;1.1189,5.9489,0;-4.4547,4.9734,0;-2.0148,5.8724,0;-.321,-.3833,0;-1.36,.5838,0;1.0376,.0273,0;-1.3597,1.4149,0;1.3597,1.4149,0;2.3738,4.1449,0;1.4355,4.4906,0;-1.9417,2.9719,0;-1.0033,3.3177,0;2.0281,3.2065,0;1.0898,3.5522,0;-5.7877,6.083,0;-2.3843,8.1376,0;-4.6829,8.1009,0;.9521,-1.8113,0;-1.9551,-1.2359,0;2.9122,.4164,0; |
| Duplicates | ChEBI191524_s0 |
| mol2_Path | /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191500-0000191749/ChEBI191524_s0.mol2 |
| pdbqt_Path | /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191500-0000191749/ChEBI191524_s0.pdbqt |
| sdf_Path | /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191500-0000191749/ChEBI191524_s0.sdf |