| CHEMBL106860 (7276) |
| Formula | C12H18ClN5O8P2 |
| MW | 457.7 |
| InChIKey | HXASCSAZFAJEGQ-RKXJKCKVNA-N |
| Entry_Date | 2023-09-01 |
| Net_Charge | 0 |
| Number_Atoms | 46 |
| Number_Heavy_Atoms | 28 |
| Number_Rings | 3 |
| Number_Bonds | 48 |
| Rotat_Bonds | 13 |
| Unbranched_Chain | 2 |
| Chiral_Centers | 2 |
| 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 | -1.03 |
| logP | 0.6752 |
| PSA | 208.77 |
| MR | 96.9659 |
| ABS | 0.55 |
| Solubility | very |
| Aggregator | Pass |
| PM7_Heat_of_Formation_kcal_per_mol | -397.87213 |
| PM7_Total_Energy_ev | -5632.83281 |
| PM7_Electronic_Energy_ev | -43557.33957 |
| PM7_Dipole_Debye | 5.64311 |
| PM7_Point_Group | C1 |
| PM7_HOMO_Energy_ev | -8.868 |
| PM7_LUMO_Energy_ev | -0.558 |
| PM7_COSMO_Area_square_ang | 378.08 |
| PM7_COSMO_Volue_cubic_ang | 466.56 |
| PM7_Electron_Affinity_ev | 0.558 |
| PM7_Ionization_Energy_ev | 8.868 |
| PM7_Energy_Gap_ev | 8.31 |
| PM7_Global_Hardness_ev | 4.155 |
| PM7_Global_Softness_ev | 0.24067388688327315 |
| PM7_Chemical_Potential_ev | -4.713 |
| PM7_Electronigativity_ev | 4.713 |
| PM7_Back_Donation_Energy_ev | -1.03875 |
| PM7_Electrophilicity_ev | 2.672968592057762 |
| OPENEYE_Name | [(1~{R},3~{S})-2-[[2-chloro-6-(methylamino)purin-9-yl]methyl]-3-(phosphonooxymethyl)cyclopropyl]methyl dihydrogen phosphate |
| SMILES | c1nc2c(n1CC3C(C3COP(=O)(O)O)COP(=O)(O)O)nc(nc2NC)Cl |
| Canonical_SMILES | CNc1nc(Cl)nc2c1ncn2C[C@@H]1[C@H]([C@H]1COP(=O)(O)O)COP(=O)(O)O |
| InChI | 1/C12H18ClN5O8P2/c1-14-10-9-11(17-12(13)16-10)18(5-15-9)2-6-7(3-25-27(19,20)21)8(6)4-26-28(22,23)24/h5-8H,2-4H2,1H3,(H,14,16,17)(H2,19,20,21)(H2,22,23,24)/f/h14,19-20,22-23H |
| InChI_3D | 1S/C12H18ClN5O8P2/c1-14-10-9-11(17-12(13)16-10)18(5-15-9)2-6-7(3-25-27(19,20)21)8(6)4-26-28(22,23)24/h5-8H,2-4H2,1H3,(H,14,16,17)(H2,19,20,21)(H2,22,23,24)/t6-,7-,8+ |
| AuxInfo | 1/1/N:9,10,11,12,1,6,7,8,2,4,3,5,28,17,13,15,14,16,18,20,21,19,22,23,24,25,26,27/E:(3,4)(7,8)(19,20,21,22,23,24)(25,26)(27,28)/gE:(2,3)/F:9,10,11,12,1,6,7,8,2,4,3,5,28,17,13,15,14,16,20,21,18,22,23,19,24,25,26,27/E:(3,4)(7,8)(19,20,22,23)(21,24)(25,26)(27,28)/rA:46cCCCCCCCCCCCCNNNNNOOOOOOOOPPClHHHHHHHHHHHHHHHHHH/rB:;d2;s2;;;s6;s6s7;;s6;s7;s8;d1s2;s3d5;d4s5;s1s3s10;s4s9;;;;;;;s11;s12;d18s20s21s24;d19s22s23s25;s5;s1;s6;s7;s8;s9;s9;s9;s10;s10;s11;s11;s12;s12;s17;s20;s21;s22;s23;/rC:2.4178,-1.0115,0;.868,-.5079,0;.868,-1.515,0;;-.868,-1.5137,0;2.6755,-4.4417,0;1.7923,-4.9109,0;2.6412,-5.443,0;.866,1.5,0;2.1348,-2.7774,0;.6199,-6.21,0;4.3529,-5.807,0;1.8258,-.1969,0;0,-2.0116,0;-.868,-.5079,0;1.8258,-1.8263,0;0,1,0;-1.39,-8.4372,0;7.2873,-6.4309,0;-1.4625,-7.0248,0;.0223,-8.3648,0;6.1012,-7.201,0;6.5172,-5.2448,0;-.0501,-6.9524,0;5.3311,-6.0149,0;-.7201,-7.6948,0;6.3092,-6.2229,0;-1.7333,-2.0149,0;2.9178,-1.0115,0;3.1706,-4.372,0;1.4848,-4.5166,0;2.4535,-5.9065,0;1.116,1.067,0;.616,1.933,0;1.299,1.75,0;1.6592,-2.9319,0;2.6103,-2.6229,0;.9911,-6.545,0;.2487,-5.875,0;4.4569,-5.3179,0;4.2489,-6.296,0;-.433,1.25,0;-1.9382,-7.1788,0;.498,-8.2108,0;6.4728,-7.5356,0;6.1456,-4.9102,0; |
| Duplicates | CHEMBL106860;CHEMBL274496;CHEMBL323265 |
| mol2_Path | /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106750-0000106999/CHEMBL106860.mol2 |
| pdbqt_Path | /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106750-0000106999/CHEMBL106860.pdbqt |
| sdf_Path | /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106750-0000106999/CHEMBL106860.sdf |