CHEMBL5199828 (2542825) |
Formula | C16H17ClN6O5S |
MW | 440.86 |
InChIKey | PWZXLFRJYFENLL-DZQCGVKKNA-N |
Entry_Date | 2023-10-01 |
Net_Charge | 0 |
Number_Atoms | 46 |
Number_Heavy_Atoms | 29 |
Number_Rings | 4 |
Number_Bonds | 49 |
Rotat_Bonds | 7 |
Unbranched_Chain | 2 |
Chiral_Centers | 4 |
ONatoms | 11 |
HB_Donor | 4 |
HB_Acceptor | 7 |
OpenEye_HB_Donors | 5 |
OpenEye_HB_Acceptors | 8 |
Lipinski_HB_Donors | 4 |
Lipinski_HB_Acceptors | 11 |
Lipinski_Violations | 1 |
XLogP3 | 0 |
XLogP | -0.25 |
logP | 1.7125 |
PSA | 173.86 |
MR | 101.939 |
ABS | 0.55 |
Solubility | highly |
Aggregator | Pass |
PM7_Heat_of_Formation_kcal_per_mol | -102.86707 |
PM7_Total_Energy_ev | -5230.55604 |
PM7_Electronic_Energy_ev | -43800.43508 |
PM7_Dipole_Debye | 5.27813 |
PM7_Point_Group | C1 |
PM7_HOMO_Energy_ev | -9.362 |
PM7_LUMO_Energy_ev | -0.88 |
PM7_COSMO_Area_square_ang | 371.13 |
PM7_COSMO_Volue_cubic_ang | 465.03 |
PM7_Electron_Affinity_ev | 0.88 |
PM7_Ionization_Energy_ev | 9.362 |
PM7_Energy_Gap_ev | 8.482 |
PM7_Global_Hardness_ev | 4.241 |
PM7_Global_Softness_ev | 0.23579344494223062 |
PM7_Chemical_Potential_ev | -5.121 |
PM7_Electronigativity_ev | 5.121 |
PM7_Back_Donation_Energy_ev | -1.06025 |
PM7_Electrophilicity_ev | 3.0917992218816317 |
OPENEYE_Name | ~{N}-[[(2~{R},3~{S},4~{R},5~{R})-5-(6-aminopurin-9-yl)-3,4-dihydroxy-tetrahydrofuran-2-yl]methyl]-3-chloro-benzenesulfonamide |
SMILES | c1cc(cc(c1)Cl)S(=O)(=O)NCC2C(C(C(O2)n3cnc4c3ncnc4N)O)O |
Canonical_SMILES | O[C@@H]1[C@@H](CNS(=O)(=O)c2cccc(c2)Cl)O[C@H]([C@@H]1O)n1cnc2c1ncnc2N |
InChI | 1/C16H17ClN6O5S/c17-8-2-1-3-9(4-8)29(26,27)22-5-10-12(24)13(25)16(28-10)23-7-21-11-14(18)19-6-20-15(11)23/h1-4,6-7,10,12-13,16,22,24-25H,5H2,(H2,18,19,20)/f/h18H2 |
InChI_3D | 1S/C16H17ClN6O5S/c17-8-2-1-3-9(4-8)29(26,27)22-5-10-12(24)13(25)16(28-10)23-7-21-11-14(18)19-6-20-15(11)23/h1-4,6-7,10,12-13,16,22,24-25H,5H2,(H2,18,19,20)/t10-,12-,13-,16-/m1/s1 |
AuxInfo | 1/1/N:1,3,2,4,16,5,6,9,8,14,7,12,13,11,10,15,29,21,18,17,19,22,20,26,27,23,24,25,28/E:(26,27)/F:m/E:m/CRV:29.6/rA:46cCCCCCCCCCCCCCCCCNNNNNNOOOOOSClHHHHHHHHHHHHHHHHH/rB:d1;s1;;;;;s2d4;d3s4;d7;s7;;s12;s12;s13;s14;d5s10;s5d11;d6s7;s6s10s15;s11;s16;;;s14s15;s12;s13;s8s22d23d24;s9;s1;s2;s3;s4;s5;s6;s12;s13;s14;s15;s16;s16;s21;s21;s22;s26;s27;/rC:-3.3279,-6.605,0;-2.6638,-5.8574,0;-4.312,-6.3999,0;-3.9578,-4.7014,0;-.868,-1.5137,0;2.4178,-1.0115,0;.868,-.5079,0;-2.9738,-4.9066,0;-4.6319,-5.447,0;.868,-1.515,0;;1.965,-4.3904,0;2.6343,-3.6455,0;1.0521,-3.9822,0;2.1348,-2.7774,0;-.6605,-3.6225,0;0,-2.0116,0;-.868,-.5079,0;1.8258,-.1969,0;1.8258,-1.8263,0;0,1,0;-1.6392,-3.417,0;-3.0512,-3.4945,0;-1.5617,-4.8291,0;1.1523,-2.9869,0;3.3809,-5.4188,0;4.0507,-2.6177,0;-2.3065,-4.1618,0;-5.6109,-5.2429,0;-3.1709,-7.0797,0;-2.1743,-5.9594,0;-4.644,-6.7737,0;-4.1128,-4.226,0;-1.3007,-1.7643,0;2.9178,-1.0115,0;1.7146,-4.8232,0;2.969,-4.017,0;.8978,-4.4578,0;2.5917,-2.5743,0;-.7633,-4.1119,0;-.5577,-3.1332,0;-.433,1.25,0;.433,1.25,0;-1.7948,-2.9419,0;3.3287,-5.9161,0;4.5074,-2.8213,0; |
Duplicates | CHEMBL5199828 |
mol2_Path | /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199750-0005199999/CHEMBL5199828.mol2 |
pdbqt_Path | /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199750-0005199999/CHEMBL5199828.pdbqt |
sdf_Path | /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199750-0005199999/CHEMBL5199828.sdf |