| ChEBI188386_s0 (102715) |
| Formula | C20H26O11 |
| MW | 442.42 |
| InChIKey | VRVITZYOKKBONB-LELJVTLKNA-N |
| Entry_Date | 2023-11-01 |
| Net_Charge | 0 |
| Number_Atoms | 57 |
| Number_Heavy_Atoms | 31 |
| Number_Rings | 2 |
| Number_Bonds | 58 |
| Rotat_Bonds | 14 |
| Unbranched_Chain | 2 |
| Chiral_Centers | 5 |
| ONatoms | 11 |
| HB_Donor | 6 |
| HB_Acceptor | 8 |
| OpenEye_HB_Donors | 6 |
| OpenEye_HB_Acceptors | 6 |
| Lipinski_HB_Donors | 6 |
| Lipinski_HB_Acceptors | 11 |
| Lipinski_Violations | 2 |
| XLogP3 | 0 |
| XLogP | -0.91 |
| logP | -0.407 |
| PSA | 183.21 |
| MR | 104.828 |
| ABS | 0.17 |
| Solubility | very |
| Aggregator | Pass |
| PM7_Heat_of_Formation_kcal_per_mol | -441.66036 |
| PM7_Total_Energy_ev | -6055.71582 |
| PM7_Electronic_Energy_ev | -49858.92436 |
| PM7_Dipole_Debye | 3.26665 |
| PM7_Point_Group | C1 |
| PM7_HOMO_Energy_ev | -9.09 |
| PM7_LUMO_Energy_ev | -0.294 |
| PM7_COSMO_Area_square_ang | 429.35 |
| PM7_COSMO_Volue_cubic_ang | 503.68 |
| PM7_Electron_Affinity_ev | 0.294 |
| PM7_Ionization_Energy_ev | 9.09 |
| PM7_Energy_Gap_ev | 8.796 |
| PM7_Global_Hardness_ev | 4.398 |
| PM7_Global_Softness_ev | 0.22737608003638018 |
| PM7_Chemical_Potential_ev | -4.692 |
| PM7_Electronigativity_ev | 4.692 |
| PM7_Back_Donation_Energy_ev | -1.0995 |
| PM7_Electrophilicity_ev | 2.5028267394270123 |
| OPENEYE_Name | (2~{S},3~{S},4~{S},5~{S},6~{S})-6-[2-[4,6-dihydroxy-2-methoxy-3-(3-methylbut-2-enyl)phenyl]acetyl]oxy-3,4,5-trihydroxy-tetrahydropyran-2-carboxylic acid |
| SMILES | c1c(c(c(c(c1O)CC(=O)OC2C(C(C(C(O2)C(=O)O)O)O)O)OC)CC=C(C)C)O |
| Canonical_SMILES | COc1c(CC(=O)O[C@@H]2O[C@H](C(=O)O)[C@H]([C@@H]([C@@H]2O)O)O)c(O)cc(c1CC=C(C)C)O |
| InChI | 1/C20H26O11/c1-8(2)4-5-9-11(21)7-12(22)10(17(9)29-3)6-13(23)30-20-16(26)14(24)15(25)18(31-20)19(27)28/h4,7,14-16,18,20-22,24-26H,5-6H2,1-3H3,(H,27,28)/f/h27H |
| InChI_3D | 1S/C20H26O11/c1-8(2)4-5-9-11(21)7-12(22)10(17(9)29-3)6-13(23)30-20-16(26)14(24)15(25)18(31-20)19(27)28/h4,7,14-16,18,20-22,24-26H,5-6H2,1-3H3,(H,27,28)/t14-,15-,16-,18-,20+/m0/s1 |
| AuxInfo | 1/1/N:16,17,18,7,19,20,1,8,2,3,4,5,10,13,12,14,6,11,9,15,24,25,22,28,27,29,21,26,30,31,23/E:(1,2)(27,28)/F:16,17,18,7,19,20,1,8,2,3,4,5,10,13,12,14,6,11,9,15,24,25,22,28,27,29,26,21,30,31,23/E:(1,2)/rA:57cCCCCCCCCCCCCCCCCCCCCOOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d1s2;s1d3;d2s3;;d7;;;s9;s11;s12;s13;s14;s8;s8;;s2s7;s3s10;d9;d10;s11s15;s4;s5;s9;s12;s13;s14;s6s18;s10s15;s1;s7;s11;s12;s13;s14;s15;s16;s16;s16;s17;s17;s17;s18;s18;s18;s19;s19;s20;s20;s24;s25;s26;s27;s28;s29;/rC:.9652,6.7953,0;2.5951,6.2002,0;1.2649,5.0863,0;1.9497,6.9709,0;.6195,5.8569,0;2.2559,5.254,0;3.7551,5.3913,0;4.6955,5.0512,0;-2.5903,1.1954,0;.5734,3.2096,0;-.8675,1.5027,0;-.8675,.4975,0;;.8675,.4975,0;.8675,1.5027,0;4.8711,4.0667,0;5.4602,5.6955,0;3.0365,2.973,0;3.5795,6.3758,0;.9192,4.1479,0;-3.2346,1.9602,0;-.412,3.0398,0;0,2.0104,0;2.2913,7.9107,0;-.3657,5.6857,0;-2.9305,.2551,0;-1.4629,-1.1481,0;1.1236,-1.3417,0;2.5912,.7997,0;3.3795,3.9123,0;1.2132,2.441,0;.6442,7.1787,0;3.3727,5.0692,0;-1.0404,1.9719,0;-1.36,.5838,0;-.321,-.3833,0;1.0376,.0273,0;1.3597,1.4149,0;4.3788,3.9789,0;5.3633,4.1545,0;4.9588,3.5745,0;5.7824,5.3131,0;5.1381,6.0779,0;5.8426,6.0176,0;2.5669,3.1444,0;3.5062,2.8015,0;2.8651,2.5033,0;4.0718,6.4636,0;3.4917,6.868,0;1.3883,3.9751,0;.45,4.3208,0;1.9697,8.2936,0;-.5379,5.2163,0;-3.4227,.1673,0;-1.9551,-1.2359,0;.9521,-1.8113,0;2.9122,.4164,0; |
| Duplicates | ChEBI188386_s0 |
| mol2_Path | /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188250-0000188499/ChEBI188386_s0.mol2 |
| pdbqt_Path | /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188250-0000188499/ChEBI188386_s0.pdbqt |
| sdf_Path | /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188250-0000188499/ChEBI188386_s0.sdf |