| ChEBI180788_s0 (96570) |
| Formula | C17H30O15 |
| MW | 474.42 |
| InChIKey | USDVNAMKKXRXGK-UHFFFAOYNA-N |
| Entry_Date | 2023-11-01 |
| Net_Charge | 0 |
| Number_Atoms | 62 |
| Number_Heavy_Atoms | 32 |
| Number_Rings | 3 |
| Number_Bonds | 64 |
| Rotat_Bonds | 16 |
| Unbranched_Chain | 2 |
| Chiral_Centers | 14 |
| ONatoms | 15 |
| HB_Donor | 10 |
| HB_Acceptor | 10 |
| OpenEye_HB_Donors | 10 |
| OpenEye_HB_Acceptors | 15 |
| Lipinski_HB_Donors | 10 |
| Lipinski_HB_Acceptors | 15 |
| Lipinski_Violations | 2 |
| XLogP3 | 0 |
| XLogP | -5.2 |
| logP | -6.9339 |
| PSA | 248.45 |
| MR | 94.534 |
| ABS | 0.17 |
| Solubility | highly |
| Aggregator | Pass |
| PM7_Heat_of_Formation_kcal_per_mol | -625.66179 |
| PM7_Total_Energy_ev | -6921.54746 |
| PM7_Electronic_Energy_ev | -60095.14543 |
| PM7_Dipole_Debye | 2.20116 |
| PM7_Point_Group | C1 |
| PM7_HOMO_Energy_ev | -9.988 |
| PM7_LUMO_Energy_ev | 0.819 |
| PM7_COSMO_Area_square_ang | 423.91 |
| PM7_COSMO_Volue_cubic_ang | 511.8 |
| PM7_Electron_Affinity_ev | -0.819 |
| PM7_Ionization_Energy_ev | 9.988 |
| PM7_Energy_Gap_ev | 10.807 |
| PM7_Global_Hardness_ev | 5.4035 |
| PM7_Global_Softness_ev | 0.18506523549551218 |
| PM7_Chemical_Potential_ev | -4.5845 |
| PM7_Electronigativity_ev | 4.5845 |
| PM7_Back_Donation_Energy_ev | -1.350875 |
| PM7_Electrophilicity_ev | 1.9448172712131027 |
| OPENEYE_Name | (2~{R},3~{S},4~{S},5~{R},6~{S})-2-[(2~{S},3~{S},4~{R},5~{R},6~{R})-3,5-dihydroxy-2-(hydroxymethyl)-6-[(2~{S},3~{S},4~{R},5~{S})-2,3,5-trihydroxytetrahydropyran-4-yl]oxy-tetrahydropyran-4-yl]oxy-6-(hydroxymethyl)tetrahydropyran-3,4,5-triol |
| SMILES | C1C(C(C(C(O1)O)O)OC2C(C(C(C(O2)CO)O)OC3C(C(C(C(O3)CO)O)O)O)O)O |
| Canonical_SMILES | OC[C@@H]1O[C@H](O[C@@H]2[C@@H](O)CO[C@@H]([C@H]2O)O)[C@@H]([C@@H]([C@H]1O)O[C@H]1O[C@@H](CO)[C@@H]([C@@H]([C@@H]1O)O)O)O |
| InChI | 1/C17H30O15/c18-1-5-7(21)9(23)10(24)16(29-5)32-14-8(22)6(2-19)30-17(12(14)26)31-13-4(20)3-28-15(27)11(13)25/h4-27H,1-3H2 |
| InChI_3D | 1S/C17H30O15/c18-1-5-7(21)9(23)10(24)16(29-5)32-14-8(22)6(2-19)30-17(12(14)26)31-13-4(20)3-28-15(27)11(13)25/h4-27H,1-3H2/t4-,5-,6-,7-,8-,9-,10-,11-,12+,13+,14+,15-,16+,17+/m0/s1 |
| AuxInfo | 1/0/N:16,17,1,2,11,12,6,7,3,8,9,10,4,5,13,14,15,29,30,21,23,24,22,25,26,27,28,18,19,20,31,32/rA:62cCCCCCCCCCCCCCCCCCOOOOOOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;;s2;;s3;s5;s3;s4;s5;s6;s7;s9;s8;s10;s11;s12;s1s13;s11s14;s12s15;s2;s3;s6;s7;s8;s9;s10;s13;s16;s17;s4s15;s5s14;s1;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s16;s17;s17;s21;s22;s23;s24;s25;s26;s27;s28;s29;s30;/rC:-.8675,1.5027,0;-.8675,.4975,0;7.0801,-3.1151,0;;2.6377,-3.6084,0;7.0889,-4.1151,0;1.7746,-4.1135,0;6.2125,-2.6177,0;.8675,.4975,0;2.6376,-2.6083,0;6.2214,-4.6228,0;.9026,-3.6135,0;.8675,1.5027,0;5.345,-3.1254,0;1.7656,-2.1083,0;5.1098,-5.9744,0;-.8229,-3.3215,0;0,2.0104,0;5.345,-4.1306,0;.8937,-2.6083,0;-1.4629,-1.1481,0;7.6704,-1.4677,0;8.8099,-3.7976,0;2.906,-5.4485,0;5.081,-1.2827,0;2.5912,.7997,0;3.2329,-.9627,0;1.2132,2.441,0;4.4746,-6.7468,0;-1.8089,-3.1546,0;1.1236,-1.3417,0;4.3605,-3.301,0;-1.3597,1.4149,0;-1.0404,1.9719,0;-1.36,.5838,0;7.5731,-3.1985,0;-.321,-.3833,0;2.8106,-4.0775,0;7.2631,-4.5837,0;1.4547,-4.4978,0;6.5324,-2.2334,0;1.0376,.0273,0;3.1301,-2.6947,0;6.5458,-5.0033,0;.7339,-4.0841,0;1.3597,1.4149,0;5.1721,-2.6563,0;2.0866,-1.725,0;5.4959,-6.292,0;4.7236,-5.6568,0;-.9063,-3.8145,0;-.7395,-2.8285,0;-1.9551,-1.2359,0;8.1624,-1.3784,0;9.1343,-4.1781,0;2.7373,-5.9192,0;5.2497,-.812,0;2.9122,.4164,0;3.7251,-.8749,0;.8933,2.8253,0;4.6502,-7.2149,0;-2.1276,-3.5399,0; |
| Duplicates | ChEBI180788_s0 |
| mol2_Path | /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180750-0000180999/ChEBI180788_s0.mol2 |
| pdbqt_Path | /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180750-0000180999/ChEBI180788_s0.pdbqt |
| sdf_Path | /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180750-0000180999/ChEBI180788_s0.sdf |