| ChEBI47218 (13766) |
| Formula | C16H26O15 |
| MW | 458.37 |
| InChIKey | SRIXLBAWSGGPTF-PWIKPTQSNA-N |
| Entry_Date | 2023-11-01 |
| Net_Charge | 0 |
| Number_Atoms | 57 |
| Number_Heavy_Atoms | 31 |
| Number_Rings | 2 |
| Number_Bonds | 58 |
| Rotat_Bonds | 18 |
| Unbranched_Chain | 2 |
| Chiral_Centers | 10 |
| ONatoms | 15 |
| HB_Donor | 10 |
| HB_Acceptor | 12 |
| OpenEye_HB_Donors | 10 |
| OpenEye_HB_Acceptors | 13 |
| Lipinski_HB_Donors | 10 |
| Lipinski_HB_Acceptors | 15 |
| Lipinski_Violations | 2 |
| XLogP3 | 0 |
| XLogP | -5.03 |
| logP | -5.7074 |
| PSA | 264.13 |
| MR | 90.967 |
| ABS | 0.17 |
| Solubility | highly |
| Aggregator | Pass |
| PM7_Heat_of_Formation_kcal_per_mol | -641.61417 |
| PM7_Total_Energy_ev | -6745.93831 |
| PM7_Electronic_Energy_ev | -58533.38364 |
| PM7_Dipole_Debye | 7.65997 |
| PM7_Point_Group | C1 |
| PM7_HOMO_Energy_ev | -10.538 |
| PM7_LUMO_Energy_ev | -0.619 |
| PM7_COSMO_Area_square_ang | 389.85 |
| PM7_COSMO_Volue_cubic_ang | 487.56 |
| PM7_Electron_Affinity_ev | 0.619 |
| PM7_Ionization_Energy_ev | 10.538 |
| PM7_Energy_Gap_ev | 9.919 |
| PM7_Global_Hardness_ev | 4.9595 |
| PM7_Global_Softness_ev | 0.20163322915616494 |
| PM7_Chemical_Potential_ev | -5.5785 |
| PM7_Electronigativity_ev | 5.5785 |
| PM7_Back_Donation_Energy_ev | -1.239875 |
| PM7_Electrophilicity_ev | 3.1373789948583526 |
| OPENEYE_Name | (2~{R},4~{R},5~{R},6~{R})-2-[(2~{R},4~{R},5~{R},6~{R})-2-carboxy-6-[(1~{R})-1,2-dihydroxyethyl]-2,5-dihydroxy-tetrahydropyran-4-yl]oxy-6-[(1~{R})-1,2-dihydroxyethyl]-4,5-dihydroxy-tetrahydropyran-2-carboxylic acid |
| SMILES | C(=O)(C1(CC(C(C(O1)C(CO)O)O)OC2(CC(C(C(O2)C(CO)O)O)O)C(=O)O)O)O |
| Canonical_SMILES | OC[C@H]([C@H]1O[C@](O)(C[C@H]([C@H]1O)O[C@@]1(C[C@@H](O)[C@H]([C@H](O1)[C@@H](CO)O)O)C(=O)O)C(=O)O)O |
| InChI | 1/C16H26O15/c17-3-6(20)11-9(22)5(19)1-16(31-11,14(26)27)29-8-2-15(28,13(24)25)30-12(10(8)23)7(21)4-18/h5-12,17-23,28H,1-4H2,(H,24,25)(H,26,27)/f/h24,26H |
| InChI_3D | 1S/C16H26O15/c17-3-6(20)11-9(22)5(19)1-16(31-11,14(26)27)29-8-2-15(28,13(24)25)30-12(10(8)23)7(21)4-18/h5-12,17-23,28H,1-4H2,(H,24,25)(H,26,27)/t5-,6-,7-,8-,9-,10-,11-,12-,15-,16-/m1/s1 |
| AuxInfo | 1/1/N:3,4,13,14,5,15,16,6,7,8,9,10,1,2,11,12,27,28,23,29,30,24,25,17,21,18,22,26,31,19,20/E:(24,25)(26,27)/F:3,4,13,14,5,15,16,6,7,8,9,10,1,2,11,12,27,28,23,29,30,24,25,21,17,22,18,26,31,19,20/rA:57cCCCCCCCCCCCCCCCCOOOOOOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s3;s4;s5;s6;s7;s8;s1s4;s2s3;;;s9s13;s10s14;d1;d2;s10s11;s9s12;s1;s2;s5;s7;s8;s11;s13;s14;s15;s16;s6s12;s3;s3;s4;s4;s5;s6;s7;s8;s9;s10;s13;s13;s14;s14;s15;s16;s21;s22;s23;s24;s25;s26;s27;s28;s29;s30;/rC:-6.8105,-.2045,0;-1.2132,2.441,0;-.8675,.4975,0;-5.2976,1.0637,0;;-4.3131,.8882,0;.8675,.4975,0;-3.9674,-.0502,0;.8675,1.5027,0;-4.6128,-.8209,0;-5.943,.293,0;-.8675,1.5027,0;1.8182,4.0831,0;-5.5406,-3.4097,0;1.4725,3.1448,0;-5.2032,-2.4683,0;-6.8134,-1.2044,0;-.5734,3.2096,0;-5.6038,-.6532,0;0,2.0104,0;-7.675,.2981,0;-2.1987,2.6108,0;1.1236,-1.3417,0;2.5912,.7997,0;-2.8399,-1.3886,0;-7.0666,1.6347,0;2.1639,5.0215,0;-5.878,-4.351,0;2.4108,2.7991,0;-4.2618,-2.8057,0;-2.5903,1.1954,0;-1.0376,.0273,0;-1.36,.5838,0;-5.1262,1.5334,0;-5.7307,1.3137,0;-.321,-.3833,0;-4.3131,1.3882,0;1.0376,.0273,0;-3.5352,.201,0;1.3597,1.4149,0;-4.179,-1.0696,0;2.2874,3.9103,0;1.349,4.256,0;-5.0699,-3.5784,0;-6.0113,-3.241,0;1.0033,3.3177,0;-5.6739,-2.2996,0;-8.1088,.0494,0;-2.3716,3.08,0;.9521,-1.8113,0;2.9122,.4164,0;-3.01,-1.8588,0;-7.5591,1.5483,0;2.6567,5.1064,0;-5.5547,-4.7325,0;2.4957,2.3063,0;-4.1726,-3.2976,0; |
| Duplicates | ChEBI47218 |
| mol2_Path | /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000047000-0000047249/ChEBI47218.mol2 |
| pdbqt_Path | /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000047000-0000047249/ChEBI47218.pdbqt |
| sdf_Path | /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000047000-0000047249/ChEBI47218.sdf |