| DB03013 (3297) |
| Formula | C16H28N2O11 |
| MW | 424.4 |
| InChIKey | CDOJPCSDOXYJJF-JLGFQASFNA-N |
| Entry_Date | 2023-09-01 |
| Net_Charge | 0 |
| Number_Atoms | 57 |
| Number_Heavy_Atoms | 29 |
| Number_Rings | 2 |
| Number_Bonds | 58 |
| Rotat_Bonds | 14 |
| 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 | -480.4665 |
| PM7_Total_Energy_ev | -5964.39547 |
| PM7_Electronic_Energy_ev | -51096.3076 |
| PM7_Dipole_Debye | 9.30041 |
| PM7_Point_Group | C1 |
| PM7_HOMO_Energy_ev | -10.137 |
| PM7_LUMO_Energy_ev | 0.549 |
| PM7_COSMO_Area_square_ang | 391.84 |
| PM7_COSMO_Volue_cubic_ang | 467.45 |
| PM7_Electron_Affinity_ev | -0.549 |
| PM7_Ionization_Energy_ev | 10.137 |
| PM7_Energy_Gap_ev | 10.686 |
| PM7_Global_Hardness_ev | 5.343 |
| PM7_Global_Softness_ev | 0.18716077110237694 |
| PM7_Chemical_Potential_ev | -4.794 |
| PM7_Electronigativity_ev | 4.794 |
| PM7_Back_Donation_Energy_ev | -1.33575 |
| PM7_Electrophilicity_ev | 2.150705221785514 |
| OPENEYE_Name | ~{N}-[(2~{R},3~{R},4~{R},5~{S},6~{R})-5-[(2~{S},3~{R},4~{R},5~{S},6~{R})-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxy-2,4-dihydroxy-6-(hydroxymethyl)tetrahydropyran-3-yl]acetamide |
| SMILES | C(=O)(C)NC1C(C(C(OC1O)CO)OC2C(C(C(C(O2)CO)O)O)NC(=O)C)O |
| Canonical_SMILES | OC[C@H]1O[C@@H](O)[C@@H]([C@H]([C@@H]1O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1NC(=O)C)O)O)O)NC(=O)C |
| InChI | 1/C16H28N2O11/c1-5(21)17-9-13(25)14(8(4-20)27-15(9)26)29-16-10(18-6(2)22)12(24)11(23)7(3-19)28-16/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)17-9-13(25)14(8(4-20)27-15(9)26)29-16-10(18-6(2)22)12(24)11(23)7(3-19)28-16/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:13,14,15,16,1,2,9,10,3,4,7,6,5,8,11,12,17,18,27,28,19,20,25,24,23,26,22,21,29/F:m/rA:57cCCCCCCCCCCCCCCCCNNOOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s3;s4;s6;s5;s7;s8;s3;s4;s1;s2;s9;s10;s1s3;s2s4;d1;d2;s9s12;s10s11;s5;s6;s7;s11;s15;s16;s8s12;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s13;s13;s14;s14;s14;s15;s15;s16;s16;s17;s18;s23;s24;s25;s26;s27;s28;/rC:-2.4473,-1.3237,0;3.6151,-2.4433,0;-.8675,.4975,0;3.5732,-.0328,0;;4.4393,-.5328,0;5.3082,-.0379,0;.8675,.4975,0;5.3112,.9673,0;.8675,1.5027,0;-.8675,1.5027,0;3.5762,.9724,0;-3.0916,-.5589,0;3.2721,-3.3827,0;5.921,2.6076,0;1.4725,3.1448,0;-1.4629,-1.1481,0;2.9731,-1.6766,0;-2.7875,-2.264,0;4.6001,-2.2707,0;4.4452,1.4776,0;0,2.0104,0;.642,-.7667,0;5.5589,-1.8778,0;7.0328,.2593,0;-2.5903,1.1954,0;6.2695,3.545,0;1.8182,4.0831,0;1.8525,.6702,0;-1.36,.5838,0;3.081,.055,0;-.321,-.3833,0;4.1171,-.9152,0;5.4769,-.5085,0;1.0376,.0273,0;5.8031,.8781,0;1.3597,1.4149,0;-1.0404,1.9719,0;3.4047,1.4421,0;-3.474,-.881,0;-2.7092,-.2367,0;-3.4137,-.1765,0;3.7418,-3.5542,0;2.8024,-3.2112,0;3.1006,-3.8524,0;5.4523,2.7819,0;6.3897,2.4334,0;1.0033,3.3177,0;1.9417,2.9719,0;-1.1407,-1.5305,0;2.4806,-1.763,0;.4706,-1.2363,0;6.0516,-1.7929,0;7.3527,-.125,0;-2.9125,1.5778,0;5.9507,3.9302,0;1.4983,4.4674,0; |
| Duplicates | DB03013 |
| mol2_Path | /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003000-0000003249/DB03013.mol2 |
| pdbqt_Path | /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003000-0000003249/DB03013.pdbqt |
| sdf_Path | /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003000-0000003249/DB03013.sdf |