| ChEBI184120 (98845) |
| Formula | C16H28N2O11 |
| MW | 424.4 |
| InChIKey | MMIFABWCBXTELS-JLGFQASFNA-N |
| Entry_Date | 2023-11-01 |
| Net_Charge | 0 |
| Number_Atoms | 57 |
| Number_Heavy_Atoms | 29 |
| Number_Rings | 2 |
| Number_Bonds | 58 |
| Rotat_Bonds | 15 |
| Unbranched_Chain | 2 |
| Chiral_Centers | 10 |
| ONatoms | 13 |
| HB_Donor | 8 |
| HB_Acceptor | 8 |
| OpenEye_HB_Donors | 8 |
| OpenEye_HB_Acceptors | 11 |
| Lipinski_HB_Donors | 8 |
| Lipinski_HB_Acceptors | 13 |
| Lipinski_Violations | 2 |
| XLogP3 | 0 |
| XLogP | -5.29 |
| logP | -4.3278 |
| PSA | 207.27 |
| MR | 91.0272 |
| ABS | 0.17 |
| Solubility | highly |
| Aggregator | Pass |
| PM7_Heat_of_Formation_kcal_per_mol | -484.42713 |
| PM7_Total_Energy_ev | -5964.76703 |
| PM7_Electronic_Energy_ev | -52253.52922 |
| PM7_Dipole_Debye | 4.83509 |
| PM7_Point_Group | C1 |
| PM7_HOMO_Energy_ev | -9.81 |
| PM7_LUMO_Energy_ev | 0.61 |
| PM7_COSMO_Area_square_ang | 384.21 |
| PM7_COSMO_Volue_cubic_ang | 474 |
| PM7_Electron_Affinity_ev | -0.61 |
| PM7_Ionization_Energy_ev | 9.81 |
| PM7_Energy_Gap_ev | 10.42 |
| PM7_Global_Hardness_ev | 5.21 |
| PM7_Global_Softness_ev | 0.19193857965451055 |
| PM7_Chemical_Potential_ev | -4.6 |
| PM7_Electronigativity_ev | 4.6 |
| PM7_Back_Donation_Energy_ev | -1.3025 |
| PM7_Electrophilicity_ev | 2.0307101727447217 |
| OPENEYE_Name | ~{N}-[(2~{S},3~{R},4~{R},5~{R},6~{R})-2-[(2~{S},3~{R},4~{R},5~{R})-4-acetamido-2-[(1~{R})-1,2-dihydroxyethyl]-5-hydroxy-tetrahydrofuran-3-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)tetrahydropyran-3-yl]acetamide |
| SMILES | C(=O)(C)NC1C(C(C(OC1OC2C(C(OC2C(CO)O)O)NC(=O)C)CO)O)O |
| Canonical_SMILES | OC[C@H]([C@@H]1O[C@H]([C@@H]([C@H]1O[C@H]1O[C@H](CO)[C@@H]([C@@H]([C@H]1NC(=O)C)O)O)NC(=O)C)O)O |
| InChI | 1/C16H28N2O11/c1-5(21)17-9-12(25)11(24)8(4-20)27-16(9)29-14-10(18-6(2)22)15(26)28-13(14)7(23)3-19/h7-16,19-20,23-26H,3-4H2,1-2H3,(H,17,21)(H,18,22)/f/h17-18H |
| InChI_3D | 1S/C16H28N2O11/c1-5(21)17-9-12(25)11(24)8(4-20)27-16(9)29-14-10(18-6(2)22)15(26)28-13(14)7(23)3-19/h7-16,19-20,23-26H,3-4H2,1-2H3,(H,17,21)(H,18,22)/t7-,8-,9-,10-,11+,12-,13+,14-,15-,16-/m1/s1 |
| AuxInfo | 1/1/N:12,13,15,14,1,2,16,9,3,4,7,5,8,6,10,11,17,18,27,26,19,20,28,24,23,25,22,21,29/F:m/rA:57cCCCCCCCCCCCCCCCCNNOOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s3;s4;s5;s6;s7;s4;s3;s1;s2;s9;;s8s15;s1s3;s2s4;d1;d2;s8s10;s9s11;s5;s7;s10;s14;s15;s16;s6s11;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s12;s12;s13;s13;s13;s14;s14;s15;s15;s16;s17;s18;s23;s24;s25;s26;s27;s28;/rC:-.8186,-1.9129,0;-5.2961,-1.2215,0;-.8675,.4975,0;-5.2404,.5097,0;;-4.3131,.8882,0;.8675,.4975,0;-4.3842,1.8872,0;.8675,1.5027,0;-5.8838,1.275,0;-.8675,1.5027,0;-1.1588,-2.8533,0;-4.8243,-2.1032,0;1.4725,3.1448,0;-4.1108,3.8684,0;-4.2475,2.8778,0;-1.4629,-1.1481,0;-4.7685,-.372,0;.1659,-1.7374,0;-6.2956,-1.1893,0;-5.3597,2.1271,0;0,2.0104,0;1.1236,-1.3417,0;2.5912,.7997,0;-7.0957,.0126,0;1.8182,4.0831,0;-3.9741,4.859,0;-3.2569,2.7411,0;-2.5903,1.1954,0;-1.36,.5838,0;-5.6544,.2293,0;-.321,-.3833,0;-4.174,.4079,0;1.0376,.0273,0;-3.8844,1.8707,0;1.3597,1.4149,0;-6.2794,1.5809,0;-1.0404,1.9719,0;-.6886,-3.0234,0;-1.629,-2.6832,0;-1.3289,-3.3234,0;-5.2651,-2.3391,0;-4.3834,-1.8672,0;-4.5883,-2.544,0;1.0033,3.3177,0;1.9417,2.9719,0;-3.6155,3.8001,0;-4.6061,3.9368,0;-4.7428,2.9462,0;-1.9551,-1.2359,0;-4.2688,-.3881,0;1.6161,-1.2553,0;2.9122,.4164,0;-7.5812,.1321,0;1.4983,4.4674,0;-3.511,5.0475,0;-2.95,3.1359,0; |
| Duplicates | ChEBI184120 |
| mol2_Path | /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184000-0000184249/ChEBI184120.mol2 |
| pdbqt_Path | /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184000-0000184249/ChEBI184120.pdbqt |
| sdf_Path | /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184000-0000184249/ChEBI184120.sdf |