| CHEMBL104316 (4474) |
| Formula | C12H20ClN5O8P2 |
| MW | 459.72 |
| InChIKey | XZSCVJNFUYJEPA-RKXJKCKVNA-N |
| Entry_Date | 2023-09-01 |
| Net_Charge | 0 |
| Number_Atoms | 48 |
| Number_Heavy_Atoms | 28 |
| Number_Rings | 2 |
| Number_Bonds | 49 |
| Rotat_Bonds | 15 |
| Unbranched_Chain | 3 |
| Chiral_Centers | 0 |
| ONatoms | 13 |
| HB_Donor | 5 |
| HB_Acceptor | 9 |
| OpenEye_HB_Donors | 5 |
| OpenEye_HB_Acceptors | 5 |
| Lipinski_HB_Donors | 5 |
| Lipinski_HB_Acceptors | 13 |
| Lipinski_Violations | 1 |
| XLogP3 | 0 |
| XLogP | -0.18 |
| logP | 1.2094 |
| PSA | 208.77 |
| MR | 99.0799 |
| ABS | 0.55 |
| Solubility | soluble |
| Aggregator | Pass |
| PM7_Heat_of_Formation_kcal_per_mol | -428.69196 |
| PM7_Total_Energy_ev | -5660.96208 |
| PM7_Electronic_Energy_ev | -42528.01988 |
| PM7_Dipole_Debye | 4.3435 |
| PM7_Point_Group | C1 |
| PM7_HOMO_Energy_ev | -9.057 |
| PM7_LUMO_Energy_ev | -0.738 |
| PM7_COSMO_Area_square_ang | 405.37 |
| PM7_COSMO_Volue_cubic_ang | 468.07 |
| PM7_Electron_Affinity_ev | 0.738 |
| PM7_Ionization_Energy_ev | 9.057 |
| PM7_Energy_Gap_ev | 8.319 |
| PM7_Global_Hardness_ev | 4.1595 |
| PM7_Global_Softness_ev | 0.24041351123933166 |
| PM7_Chemical_Potential_ev | -4.8975 |
| PM7_Electronigativity_ev | 4.8975 |
| PM7_Back_Donation_Energy_ev | -1.039875 |
| PM7_Electrophilicity_ev | 2.883219888207717 |
| OPENEYE_Name | [3-[[2-chloro-6-(methylamino)purin-9-yl]methyl]-5-phosphonooxy-pentyl] dihydrogen phosphate |
| SMILES | c1nc2c(n1CC(CCOP(=O)(O)O)CCOP(=O)(O)O)nc(nc2NC)Cl |
| Canonical_SMILES | CNc1nc(Cl)nc2c1ncn2CC(CCOP(=O)(O)O)CCOP(=O)(O)O |
| InChI | 1/C12H20ClN5O8P2/c1-14-10-9-11(17-12(13)16-10)18(7-15-9)6-8(2-4-25-27(19,20)21)3-5-26-28(22,23)24/h7-8H,2-6H2,1H3,(H,14,16,17)(H2,19,20,21)(H2,22,23,24)/f/h14,19-20,22-23H |
| InChI_3D | 1S/C12H20ClN5O8P2/c1-14-10-9-11(17-12(13)16-10)18(7-15-9)6-8(2-4-25-27(19,20)21)3-5-26-28(22,23)24/h7-8H,2-6H2,1H3,(H,14,16,17)(H2,19,20,21)(H2,22,23,24) |
| AuxInfo | 1/1/N:6,7,8,10,11,9,1,12,2,4,3,5,28,17,13,15,14,16,18,20,21,19,22,23,24,25,26,27/E:(2,3)(4,5)(19,20,21,22,23,24)(25,26)(27,28)/gE:(2,3)/F:6,7,8,10,11,9,1,12,2,4,3,5,28,17,13,15,14,16,20,21,18,22,23,19,24,25,26,27/E:(2,3)(4,5)(19,20,22,23)(21,24)(25,26)(27,28)/rA:48nCCCCCCCCCCCCNNNNNOOOOOOOOPPClHHHHHHHHHHHHHHHHHHHH/rB:;d2;s2;;;;;;s7;s8;s7s8s9;d1s2;s3d5;d4s5;s1s3s9;s4s6;;;;;;;s10;s11;d18s20s21s24;d19s22s23s25;s5;s1;s6;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s17;s20;s21;s22;s23;/rC:2.4178,-1.0115,0;.868,-.5079,0;.868,-1.515,0;;-.868,-1.5137,0;.866,1.5,0;1.7244,-4.7507,0;.4644,-4.1086,0;2.3665,-3.4907,0;2.0334,-5.7018,0;-.4867,-4.4176,0;1.4154,-3.7996,0;1.8258,-.1969,0;0,-2.0116,0;-.868,-.5079,0;1.8258,-1.8263,0;0,1,0;2.9603,-8.555,0;-3.3399,-5.3445,0;1.7002,-7.9129,0;3.6024,-7.295,0;-2.6978,-4.0845,0;-2.0799,-5.9866,0;2.3423,-6.6529,0;-1.4378,-4.7266,0;2.6513,-7.6039,0;-2.3889,-5.0355,0;-1.7333,-2.0149,0;2.9178,-1.0115,0;1.116,1.067,0;.616,1.933,0;1.299,1.75,0;1.2489,-4.9052,0;2.1999,-4.5962,0;.3099,-3.6331,0;.6188,-4.5842,0;2.521,-3.9662,0;2.842,-3.3362,0;2.5089,-5.5473,0;1.5578,-5.8563,0;-.3322,-4.8931,0;-.6412,-3.9421,0;1.2609,-3.3241,0;-.433,1.25,0;1.5963,-8.402,0;3.7064,-6.8059,0;-3.1869,-3.9805,0;-1.5908,-6.0906,0; |
| Duplicates | CHEMBL104316 |
| mol2_Path | /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104250-0000104499/CHEMBL104316.mol2 |
| pdbqt_Path | /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104250-0000104499/CHEMBL104316.pdbqt |
| sdf_Path | /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104250-0000104499/CHEMBL104316.sdf |