| ChEBI183357_s0 (98169) |
| Formula | C17H30O12 |
| MW | 426.42 |
| InChIKey | XLVGCFIBECZCKR-UHFFFAOYNA-N |
| Entry_Date | 2023-11-01 |
| Net_Charge | 0 |
| Number_Atoms | 59 |
| Number_Heavy_Atoms | 29 |
| Number_Rings | 2 |
| Number_Bonds | 60 |
| Rotat_Bonds | 15 |
| Unbranched_Chain | 2 |
| Chiral_Centers | 11 |
| ONatoms | 12 |
| HB_Donor | 7 |
| HB_Acceptor | 8 |
| OpenEye_HB_Donors | 7 |
| OpenEye_HB_Acceptors | 11 |
| Lipinski_HB_Donors | 7 |
| Lipinski_HB_Acceptors | 12 |
| Lipinski_Violations | 2 |
| XLogP3 | 0 |
| XLogP | -2.46 |
| logP | -3.8002 |
| PSA | 195.6 |
| MR | 92.2776 |
| ABS | 0.17 |
| Solubility | highly |
| Aggregator | Pass |
| PM7_Heat_of_Formation_kcal_per_mol | -538.88912 |
| PM7_Total_Energy_ev | -6037.37213 |
| PM7_Electronic_Energy_ev | -51823.02221 |
| PM7_Dipole_Debye | 4.61711 |
| PM7_Point_Group | C1 |
| PM7_HOMO_Energy_ev | -10.546 |
| PM7_LUMO_Energy_ev | 0.801 |
| PM7_COSMO_Area_square_ang | 397.86 |
| PM7_COSMO_Volue_cubic_ang | 490.21 |
| PM7_Electron_Affinity_ev | -0.801 |
| PM7_Ionization_Energy_ev | 10.546 |
| PM7_Energy_Gap_ev | 11.347 |
| PM7_Global_Hardness_ev | 5.6735 |
| PM7_Global_Softness_ev | 0.1762580417731559 |
| PM7_Chemical_Potential_ev | -4.8725 |
| PM7_Electronigativity_ev | 4.8725 |
| PM7_Back_Donation_Energy_ev | -1.418375 |
| PM7_Electrophilicity_ev | 2.0922936679298494 |
| OPENEYE_Name | [(2~{R},3~{S},4~{S},5~{R},6~{R})-3,4,5-trihydroxy-6-[(2~{R},3~{R},4~{S},5~{S},6~{R})-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxy-tetrahydropyran-2-yl]methyl (2~{R})-2-methylbutanoate |
| SMILES | C(=O)(C(C)CC)OCC1C(C(C(C(O1)OC2C(C(C(C(O2)CO)O)O)O)O)O)O |
| Canonical_SMILES | CC[C@H](C(=O)OC[C@H]1O[C@H](O[C@H]2O[C@H](CO)[C@H]([C@@H]([C@H]2O)O)O)[C@@H]([C@H]([C@@H]1O)O)O)C |
| InChI | 1/C17H30O12/c1-3-6(2)15(25)26-5-8-10(20)12(22)14(24)17(28-8)29-16-13(23)11(21)9(19)7(4-18)27-16/h6-14,16-24H,3-5H2,1-2H3 |
| InChI_3D | 1S/C17H30O12/c1-3-6(2)15(25)26-5-8-10(20)12(22)14(24)17(28-8)29-16-13(23)11(21)9(19)7(4-18)27-16/h6-14,16-24H,3-5H2,1-2H3/t6-,7-,8-,9-,10-,11+,12+,13-,14-,16-,17-/m1/s1 |
| AuxInfo | 1/0/N:12,13,16,14,15,17,8,9,4,5,2,3,6,7,1,10,11,27,23,24,21,22,25,26,18,28,19,20,29/rA:59cCCCCCCCCCCCCCCCCCOOOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s2;s3;s2;s3;s4;s5;s6;s7;;;s8;s9;s12;s1s13s16;d1;s8s10;s9s11;s2;s3;s4;s5;s6;s7;s14;s1s15;s10s11;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s12;s12;s13;s13;s13;s14;s14;s15;s15;s16;s16;s17;s21;s22;s23;s24;s25;s26;s27;/rC:6.3414,4.8026,0;;2.4264,4.8821,0;-.8675,.4975,0;3.2939,4.3846,0;.8675,.4975,0;1.5589,4.3846,0;-.8675,1.5027,0;3.2939,3.3794,0;.8675,1.5027,0;1.5589,3.3794,0;6.9747,6.9471,0;7.5014,3.9937,0;-1.4725,3.1448,0;5.0167,3.6867,0;7.1503,5.9627,0;7.3258,4.9782,0;5.6971,5.5674,0;0,2.0104,0;2.4264,2.8717,0;1.1236,-1.3417,0;1.3028,6.2237,0;-1.4629,-1.1481,0;3.8893,6.0302,0;2.5912,.7997,0;-.1648,4.0824,0;-1.8182,4.0831,0;6.0012,3.8622,0;1.2132,2.441,0;-.321,-.3833,0;2.7475,5.2654,0;-1.36,.5838,0;3.7864,4.2982,0;1.0376,.0273,0;1.3888,4.8548,0;-1.3597,1.4149,0;3.4668,2.9102,0;1.3597,1.4149,0;1.0667,3.4672,0;7.4669,7.0349,0;6.4824,6.8593,0;6.8869,7.4394,0;7.0092,3.9059,0;7.9937,4.0815,0;7.5892,3.5015,0;-1.9417,2.9719,0;-1.0033,3.3177,0;4.9289,4.1789,0;5.1045,3.1944,0;6.658,5.8749,0;7.6425,6.0504,0;7.8181,5.066,0;.9521,-1.8113,0;1.4743,6.6934,0;-1.9551,-1.2359,0;3.5671,6.4126,0;2.9122,.4164,0;-.4858,4.4657,0;-2.311,4.168,0; |
| Duplicates | ChEBI183357_s0 |
| mol2_Path | /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183250-0000183499/ChEBI183357_s0.mol2 |
| pdbqt_Path | /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183250-0000183499/ChEBI183357_s0.pdbqt |
| sdf_Path | /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183250-0000183499/ChEBI183357_s0.sdf |