| ChEBI183682_s0 (98466) |
| Formula | C17H30O12 |
| MW | 426.42 |
| InChIKey | FNVXTGOURNXUCQ-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 | -2.12 |
| logP | -3.8002 |
| PSA | 195.6 |
| MR | 92.2776 |
| ABS | 0.17 |
| Solubility | highly |
| Aggregator | Pass |
| PM7_Heat_of_Formation_kcal_per_mol | -533.79185 |
| PM7_Total_Energy_ev | -6037.12194 |
| PM7_Electronic_Energy_ev | -53518.11008 |
| PM7_Dipole_Debye | 0.90948 |
| PM7_Point_Group | C1 |
| PM7_HOMO_Energy_ev | -10.426 |
| PM7_LUMO_Energy_ev | 0.758 |
| PM7_COSMO_Area_square_ang | 380.39 |
| PM7_COSMO_Volue_cubic_ang | 486.77 |
| PM7_Electron_Affinity_ev | -0.758 |
| PM7_Ionization_Energy_ev | 10.426 |
| PM7_Energy_Gap_ev | 11.184 |
| PM7_Global_Hardness_ev | 5.592 |
| PM7_Global_Softness_ev | 0.17882689556509299 |
| PM7_Chemical_Potential_ev | -4.834 |
| PM7_Electronigativity_ev | 4.834 |
| PM7_Back_Donation_Energy_ev | -1.398 |
| PM7_Electrophilicity_ev | 2.089373748211731 |
| OPENEYE_Name | [(2~{R},3~{R},4~{S},5~{S},6~{R})-4,5-dihydroxy-6-(hydroxymethyl)-2-[(2~{R},3~{R},4~{S},5~{S},6~{R})-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxy-tetrahydropyran-3-yl] (2~{R})-2-methylbutanoate |
| SMILES | C(=O)(C(C)CC)OC1C(C(C(OC1OC2C(C(C(C(O2)CO)O)O)O)CO)O)O |
| Canonical_SMILES | 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)OC(=O)[C@@H](CC)C |
| InChI | 1/C17H30O12/c1-3-6(2)15(25)28-14-12(23)10(21)8(5-19)27-17(14)29-16-13(24)11(22)9(20)7(4-18)26-16/h6-14,16-24H,3-5H2,1-2H3 |
| InChI_3D | 1S/C17H30O12/c1-3-6(2)15(25)28-14-12(23)10(21)8(5-19)27-17(14)29-16-13(24)11(22)9(20)7(4-18)26-16/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:12,13,16,14,15,17,8,9,4,5,2,3,6,7,1,10,11,26,27,23,24,21,22,25,18,19,20,28,29/rA:59cCCCCCCCCCCCCCCCCCOOOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s2;s3;s2;s3;s4;s5;s6;s7;;;s8;s9;s12;s1s13s16;d1;s8s10;s9s11;s2;s3;s4;s5;s6;s14;s15;s1s7;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:4.3127,2.9628,0;;1.8737,5.0857,0;-.8675,.4975,0;.8908,5.27,0;.8675,.4975,0;2.2111,4.1443,0;-.8675,1.5027,0;.2387,4.505,0;.8675,1.5027,0;1.5589,3.3794,0;6.4911,3.4674,0;4.1797,1.5549,0;-1.4725,3.1448,0;-.873,5.8566,0;5.7206,2.8299,0;4.9502,2.1924,0;4.6612,3.9002,0;0,2.0104,0;.5694,3.5559,0;1.1236,-1.3417,0;3.5992,5.3777,0;-1.4629,-1.1481,0;1.5055,6.9085,0;2.5912,.7997,0;-1.8182,4.0831,0;-1.5082,6.6289,0;3.3267,2.796,0;1.2132,2.441,0;-.321,-.3833,0;1.8782,5.5857,0;-1.36,.5838,0;.46,5.5238,0;1.0376,.0273,0;2.6456,4.3917,0;-1.3597,1.4149,0;-.1973,4.2602,0;1.3597,1.4149,0;1.9905,3.1268,0;6.1723,3.8526,0;6.8098,3.0821,0;6.8763,3.7861,0;3.861,1.9401,0;4.4984,1.1697,0;3.7945,1.2362,0;-1.9417,2.9719,0;-1.0033,3.3177,0;-.4868,6.1742,0;-1.2591,5.539,0;5.4019,3.2151,0;6.0394,2.4446,0;5.2689,1.8071,0;.9521,-1.8113,0;3.7735,5.8463,0;-1.9551,-1.2359,0;1.1878,7.2946,0;2.9122,.4164,0;-2.311,4.168,0;-1.3326,7.0971,0; |
| Duplicates | ChEBI183682_s0 |
| mol2_Path | /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183500-0000183749/ChEBI183682_s0.mol2 |
| pdbqt_Path | /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183500-0000183749/ChEBI183682_s0.pdbqt |
| sdf_Path | /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183500-0000183749/ChEBI183682_s0.sdf |