| ChEBI177560_s0 (93823) |
| Formula | C17H30O12 |
| MW | 426.42 |
| InChIKey | OQDQFFNROJYFCY-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 | 16 |
| Unbranched_Chain | 2 |
| Chiral_Centers | 10 |
| 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 | -1.83 |
| logP | -3.7986 |
| PSA | 195.6 |
| MR | 92.3156 |
| ABS | 0.17 |
| Solubility | highly |
| Aggregator | Pass |
| PM7_Heat_of_Formation_kcal_per_mol | -541.33782 |
| PM7_Total_Energy_ev | -6037.18216 |
| PM7_Electronic_Energy_ev | -53359.37354 |
| PM7_Dipole_Debye | 5.19868 |
| PM7_Point_Group | C1 |
| PM7_HOMO_Energy_ev | -10.229 |
| PM7_LUMO_Energy_ev | 0.514 |
| PM7_COSMO_Area_square_ang | 385.45 |
| PM7_COSMO_Volue_cubic_ang | 484.95 |
| PM7_Electron_Affinity_ev | -0.514 |
| PM7_Ionization_Energy_ev | 10.229 |
| PM7_Energy_Gap_ev | 10.743 |
| PM7_Global_Hardness_ev | 5.3715 |
| PM7_Global_Softness_ev | 0.18616773713115517 |
| PM7_Chemical_Potential_ev | -4.8575 |
| PM7_Electronigativity_ev | 4.8575 |
| PM7_Back_Donation_Energy_ev | -1.342875 |
| PM7_Electrophilicity_ev | 2.1963423857395514 |
| OPENEYE_Name | [(2~{R},3~{S},4~{R},5~{R},6~{R})-6-[(2~{S},3~{S},4~{S},5~{R})-3,4-dihydroxy-2,5-bis(hydroxymethyl)tetrahydrofuran-2-yl]oxy-4,5-dihydroxy-2-(hydroxymethyl)tetrahydropyran-3-yl] (2~{R})-2-methylbutanoate |
| SMILES | C(=O)(C(C)CC)OC1C(C(C(OC1CO)OC2(C(C(C(O2)CO)O)O)CO)O)O |
| Canonical_SMILES | CC[C@H](C(=O)O[C@@H]1[C@@H](CO)O[C@@H]([C@@H]([C@H]1O)O)O[C@]1(CO)O[C@@H]([C@H]([C@@H]1O)O)CO)C |
| InChI | 1/C17H30O12/c1-3-7(2)15(25)27-13-9(5-19)26-16(12(23)11(13)22)29-17(6-20)14(24)10(21)8(4-18)28-17/h7-14,16,18-24H,3-6H2,1-2H3 |
| InChI_3D | 1S/C17H30O12/c1-3-7(2)15(25)27-13-9(5-19)26-16(12(23)11(13)22)29-17(6-20)14(24)10(21)8(4-18)28-17/h7-14,16,18-24H,3-6H2,1-2H3/t7-,8-,9-,10-,11-,12-,13-,14+,16-,17+/m1/s1 |
| AuxInfo | 1/0/N:11,12,16,13,14,15,17,7,8,3,2,5,4,6,1,9,10,25,26,27,22,21,23,24,18,19,28,20,29/rA:59cCCCCCCCCCCCCCCCCCOOOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s2;s2;s3;s3;s4;s5;s6;;;s7;s8;s10;s11;s1s12s16;d1;s8s9;s7s10;s2;s3;s5;s6;s13;s14;s15;s1s4;s9s10;s2;s3;s4;s5;s6;s7;s8;s9;s11;s11;s11;s12;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s21;s22;s23;s24;s25;s26;s27;/rC:-3.2333,.0331,0;;3.4168,4.3576,0;-.8675,.4975,0;.8675,.4975,0;2.717,3.6411,0;2.95,5.2419,0;-.8675,1.5027,0;.8675,1.5027,0;1.8182,4.0831,0;-3.8728,2.1757,0;-4.3909,-.7792,0;2.4796,6.9275,0;-1.4725,3.1448,0;.849,4.3295,0;-4.0455,1.1907,0;-4.2182,.2057,0;-2.8903,-.9063,0;0,2.0104,0;1.9633,5.0772,0;1.1236,-1.3417,0;4.5352,3.0116,0;2.5912,.7997,0;2.1836,2.7953,0;2.2108,7.8907,0;-1.8182,4.0831,0;-.1201,4.5759,0;-2.5912,.7997,0;1.2132,2.441,0;-.321,-.3833,0;3.8324,4.6356,0;-1.0376,.0273,0;1.0376,.0273,0;3.1095,3.3314,0;3.4145,5.4269,0;-1.3597,1.4149,0;1.3597,1.4149,0;-3.3804,2.0893,0;-4.3653,2.262,0;-3.7865,2.6682,0;-3.8984,-.8656,0;-4.4773,-1.2717,0;-4.8834,-.6929,0;2.9612,7.0619,0;1.998,6.7931,0;-1.9417,2.9719,0;-1.0033,3.3177,0;.9722,4.8141,0;.7258,3.8449,0;-4.538,1.2771,0;-3.553,1.1044,0;-4.7107,.2921,0;.9521,-1.8113,0;5.028,3.0961,0;2.9122,.4164,0;2.4166,2.3528,0;2.5607,8.2479,0;-2.311,4.168,0;-.2557,5.0572,0; |
| Duplicates | ChEBI177560_s0 |
| mol2_Path | /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000177500-0000177749/ChEBI177560_s0.mol2 |
| pdbqt_Path | /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000177500-0000177749/ChEBI177560_s0.pdbqt |
| sdf_Path | /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000177500-0000177749/ChEBI177560_s0.sdf |