| ChEBI192593 (106149) |
| Formula | C16H28O12 |
| MW | 412.39 |
| InChIKey | FUUXIPLOLSVADM-UHFFFAOYNA-N |
| Entry_Date | 2023-11-01 |
| Net_Charge | 0 |
| Number_Atoms | 56 |
| Number_Heavy_Atoms | 28 |
| Number_Rings | 2 |
| Number_Bonds | 57 |
| Rotat_Bonds | 14 |
| 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 | -2.96 |
| logP | -4.1903 |
| PSA | 195.6 |
| MR | 87.4706 |
| ABS | 0.17 |
| Solubility | highly |
| Aggregator | Pass |
| PM7_Heat_of_Formation_kcal_per_mol | -533.50569 |
| PM7_Total_Energy_ev | -5887.41803 |
| PM7_Electronic_Energy_ev | -49153.03955 |
| PM7_Dipole_Debye | 4.60663 |
| PM7_Point_Group | C1 |
| PM7_HOMO_Energy_ev | -10.589 |
| PM7_LUMO_Energy_ev | 0.794 |
| PM7_COSMO_Area_square_ang | 384.36 |
| PM7_COSMO_Volue_cubic_ang | 464.11 |
| PM7_Electron_Affinity_ev | -0.794 |
| PM7_Ionization_Energy_ev | 10.589 |
| PM7_Energy_Gap_ev | 11.383 |
| PM7_Global_Hardness_ev | 5.6915 |
| PM7_Global_Softness_ev | 0.17570060616709127 |
| PM7_Chemical_Potential_ev | -4.8975 |
| PM7_Electronigativity_ev | 4.8975 |
| PM7_Back_Donation_Energy_ev | -1.422875 |
| PM7_Electrophilicity_ev | 2.107133993674778 |
| 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-methylpropanoate |
| SMILES | C(=O)(C(C)C)OCC1C(C(C(C(O1)OC2C(C(C(C(O2)CO)O)O)O)O)O)O |
| Canonical_SMILES | OC[C@H]1O[C@H](O[C@H]2O[C@H](COC(=O)C(C)C)[C@H]([C@@H]([C@H]2O)O)O)[C@@H]([C@H]([C@@H]1O)O)O |
| InChI | 1/C16H28O12/c1-5(2)14(24)25-4-7-9(19)11(21)13(23)16(27-7)28-15-12(22)10(20)8(18)6(3-17)26-15/h5-13,15-23H,3-4H2,1-2H3 |
| InChI_3D | 1S/C16H28O12/c1-5(2)14(24)25-4-7-9(19)11(21)13(23)16(27-7)28-15-12(22)10(20)8(18)6(3-17)26-15/h5-13,15-23H,3-4H2,1-2H3/t6-,7-,8-,9-,10+,11+,12-,13-,15-,16-/m1/s1 |
| AuxInfo | 1/0/N:12,13,14,15,16,8,9,4,5,2,3,6,7,1,10,11,26,22,23,20,21,24,25,17,27,18,19,28/E:(1,2)/rA:56cCCCCCCCCCCCCCCCCOOOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s2;s3;s2;s3;s4;s5;s6;s7;;;s8;s9;s1s12s13;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;s20;s21;s22;s23;s24;s25;s26;/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;7.5014,3.9937,0;7.1503,5.9627,0;-1.4725,3.1448,0;5.0167,3.6867,0;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;7.0092,3.9059,0;7.9937,4.0815,0;7.5892,3.5015,0;7.6425,6.0504,0;6.658,5.8749,0;7.0625,6.4549,0;-1.9417,2.9719,0;-1.0033,3.3177,0;4.9289,4.1789,0;5.1045,3.1944,0;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 | ChEBI192593 |
| mol2_Path | /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192500-0000192749/ChEBI192593.mol2 |
| pdbqt_Path | /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192500-0000192749/ChEBI192593.pdbqt |
| sdf_Path | /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192500-0000192749/ChEBI192593.sdf |