| ChEBI41304 (13014) |
| Formula | C17H20N5O7P |
| MW | 437.35 |
| InChIKey | QWBOXDSUUMFHFW-RKJRYZICNA-N |
| Entry_Date | 2023-11-01 |
| Net_Charge | 0 |
| Number_Atoms | 50 |
| Number_Heavy_Atoms | 30 |
| Number_Rings | 4 |
| Number_Bonds | 53 |
| Rotat_Bonds | 10 |
| Unbranched_Chain | 2 |
| Chiral_Centers | 3 |
| ONatoms | 12 |
| HB_Donor | 4 |
| HB_Acceptor | 7 |
| OpenEye_HB_Donors | 5 |
| OpenEye_HB_Acceptors | 6 |
| Lipinski_HB_Donors | 4 |
| Lipinski_HB_Acceptors | 12 |
| Lipinski_Violations | 1 |
| XLogP3 | 0 |
| XLogP | 0.1 |
| logP | 1.3264 |
| PSA | 184.88 |
| MR | 103.401 |
| ABS | 0.55 |
| Solubility | highly |
| Aggregator | Pass |
| PM7_Heat_of_Formation_kcal_per_mol | -258.37415 |
| PM7_Total_Energy_ev | -5533.20466 |
| PM7_Electronic_Energy_ev | -44917.4553 |
| PM7_Dipole_Debye | 5.41714 |
| PM7_Point_Group | C1 |
| PM7_HOMO_Energy_ev | -8.933 |
| PM7_LUMO_Energy_ev | -0.423 |
| PM7_COSMO_Area_square_ang | 399 |
| PM7_COSMO_Volue_cubic_ang | 463.19 |
| PM7_Electron_Affinity_ev | 0.423 |
| PM7_Ionization_Energy_ev | 8.933 |
| PM7_Energy_Gap_ev | 8.51 |
| PM7_Global_Hardness_ev | 4.255 |
| PM7_Global_Softness_ev | 0.23501762632197415 |
| PM7_Chemical_Potential_ev | -4.678 |
| PM7_Electronigativity_ev | 4.678 |
| PM7_Back_Donation_Energy_ev | -1.06375 |
| PM7_Electrophilicity_ev | 2.5715257344300824 |
| OPENEYE_Name | [(2~{R},3~{S},5~{R})-5-(2-amino-6-benzyloxy-purin-9-yl)-3-hydroxy-tetrahydrofuran-2-yl]methyl dihydrogen phosphate |
| SMILES | c1ccc(cc1)COc2c3c(nc(n2)N)n(cn3)C4CC(C(O4)COP(=O)(O)O)O |
| Canonical_SMILES | O[C@H]1C[C@@H](O[C@@H]1COP(=O)(O)O)n1cnc2c1nc(N)nc2OCc1ccccc1 |
| InChI | 1/C17H20N5O7P/c18-17-20-15-14(16(21-17)27-7-10-4-2-1-3-5-10)19-9-22(15)13-6-11(23)12(29-13)8-28-30(24,25)26/h1-5,9,11-13,23H,6-8H2,(H2,18,20,21)(H2,24,25,26)/f/h24-25H,18H2 |
| InChI_3D | 1S/C17H20N5O7P/c18-17-20-15-14(16(21-17)27-7-10-4-2-1-3-5-10)19-9-22(15)13-6-11(23)12(29-13)8-28-30(24,25)26/h1-5,9,11-13,23H,6-8H2,(H2,18,20,21)(H2,24,25,26)/t11-,12+,13+/m0/s1 |
| AuxInfo | 1/1/N:1,2,3,4,5,12,16,17,6,7,13,14,15,8,9,10,11,22,18,19,20,21,25,23,26,27,28,29,24,30/E:(2,3)(4,5)(24,25,26)/F:1,2,3,4,5,12,16,17,6,7,13,14,15,8,9,10,11,22,18,19,20,21,25,26,27,23,28,29,24,30/E:(2,3)(4,5)(24,25)/rA:50cCCCCCCCCCCCCCCCCCNNNNNOOOOOOOPHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;d4s5;;d8;s8;;;s12;s13;s12;s7;s14;d6s8;s9d11;d10s11;s6s9s15;s11;;s14s15;s13;;;s10s16;s17;d23s26s27s29;s1;s2;s3;s4;s5;s6;s12;s12;s13;s14;s15;s16;s16;s17;s17;s22;s22;s25;s26;s27;/rC:-3.4731,3.0052,0;-2.6085,3.5077,0;-3.476,2.0052,0;-1.738,3.0051,0;-2.6055,1.5026,0;2.4178,-1.0115,0;-1.7321,2,0;.868,-.5079,0;.868,-1.515,0;;-.868,-1.5137,0;1.388,-3.6965,0;1.2839,-4.6926,0;2.1981,-5.1017,0;2.3665,-3.4907,0;-.866,1.5,0;3.6133,-6.131,0;1.8258,-.1969,0;0,-2.0116,0;-.868,-.5079,0;1.8258,-1.8263,0;-1.7333,-2.0149,0;6.0395,-7.8956,0;2.8702,-4.355,0;.7413,-6.3564,0;4.6426,-8.1162,0;5.819,-6.4987,0;0,1,0;4.422,-6.7192,0;5.2308,-7.3074,0;-3.9061,3.2552,0;-2.6092,4.0077,0;-3.9094,1.7558,0;-1.3057,3.2564,0;-2.607,1.0026,0;2.9178,-1.0115,0;.888,-3.6964,0;1.3363,-3.1992,0;.7948,-4.5885,0;1.9476,-5.5344,0;2.8229,-3.2864,0;-.616,1.933,0;-1.116,1.067,0;3.9074,-5.7267,0;3.3192,-6.5354,0;-1.7326,-2.5149,0;-2.1667,-1.7655,0;.2521,-6.4598,0;4.8457,-8.573,0;5.6158,-6.0419,0; |
| Duplicates | ChEBI41304 |
| mol2_Path | /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000041250-0000041499/ChEBI41304.mol2 |
| pdbqt_Path | /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000041250-0000041499/ChEBI41304.pdbqt |
| sdf_Path | /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000041250-0000041499/ChEBI41304.sdf |