CHEMBL5199896 (2542888) |
Formula | C16H15FN8 |
MW | 338.35 |
InChIKey | PNUWZKCIGDXYNR-JYJKRXKFNA-N |
Entry_Date | 2023-10-01 |
Net_Charge | 0 |
Number_Atoms | 40 |
Number_Heavy_Atoms | 25 |
Number_Rings | 4 |
Number_Bonds | 43 |
Rotat_Bonds | 5 |
Unbranched_Chain | 2 |
Chiral_Centers | 0 |
ONatoms | 8 |
HB_Donor | 4 |
HB_Acceptor | 4 |
OpenEye_HB_Donors | 4 |
OpenEye_HB_Acceptors | 4 |
Lipinski_HB_Donors | 4 |
Lipinski_HB_Acceptors | 8 |
Lipinski_Violations | 0 |
XLogP3 | 0 |
XLogP | 2.18 |
logP | 3.0252 |
PSA | 107.2 |
MR | 92.0898 |
ABS | 0.55 |
Solubility | moderately |
Aggregator | Pass |
PM7_Heat_of_Formation_kcal_per_mol | 119.56127 |
PM7_Total_Energy_ev | -4120.138 |
PM7_Electronic_Energy_ev | -29457.38615 |
PM7_Dipole_Debye | 5.72731 |
PM7_Point_Group | C1 |
PM7_HOMO_Energy_ev | -8.526 |
PM7_LUMO_Energy_ev | -0.436 |
PM7_COSMO_Area_square_ang | 352.9 |
PM7_COSMO_Volue_cubic_ang | 377.93 |
PM7_Electron_Affinity_ev | 0.436 |
PM7_Ionization_Energy_ev | 8.526 |
PM7_Energy_Gap_ev | 8.09 |
PM7_Global_Hardness_ev | 4.045 |
PM7_Global_Softness_ev | 0.24721878862793573 |
PM7_Chemical_Potential_ev | -4.481 |
PM7_Electronigativity_ev | 4.481 |
PM7_Back_Donation_Energy_ev | -1.01125 |
PM7_Electrophilicity_ev | 2.481997651421508 |
OPENEYE_Name | ~{N}6-[(3-fluorophenyl)methyl]-~{N}4-(5-methyl-1~{H}-pyrazol-3-yl)-1~{H}-pyrazolo[5,4-d]pyrimidine-4,6-diamine |
SMILES | c1cc(cc(c1)F)CNc2nc3c(cn[nH]3)c(n2)Nc4cc([nH]n4)C |
Canonical_SMILES | Fc1cccc(c1)CNc1nc(Nc2n[nH]c(c2)C)c2c(n1)[nH]nc2 |
InChI | 1/C16H15FN8/c1-9-5-13(24-23-9)20-14-12-8-19-25-15(12)22-16(21-14)18-7-10-3-2-4-11(17)6-10/h2-6,8H,7H2,1H3,(H4,18,19,20,21,22,23,24,25)/f/h18,20,23,25H |
InChI_3D | 1S/C16H15FN8/c1-9-5-13(24-23-9)20-14-12-8-19-25-15(12)22-16(21-14)18-7-10-3-2-4-11(17)6-10/h2-6,8H,7H2,1H3,(H4,18,19,20,21,22,23,24,25) |
AuxInfo | 1/1/N:15,1,2,3,5,4,16,6,10,8,9,7,12,13,11,14,25,24,17,23,19,18,21,20,22/F:m/rA:40nCCCCCCCCCCCCCCCCNNNNNNNNFHHHHHHHHHHHHHHH/rB:d1;s1;;;;s6;s2d4;d3s4;d5;d7;s5;s7;;s10;s8;d6;s11d14;d13s14;d12;s10s20;s11s17;s12s13;s14s16;s9;s1;s2;s3;s4;s5;s6;s15;s15;s15;s16;s16;s21;s22;s23;s24;/rC:-.8587,-5.515,0;-.8645,-4.515,0;-1.7278,-6.0201,0;-2.5996,-4.52,0;-.9675,2.4948,0;1.8258,-.1969,0;.868,-.5079,0;-1.7305,-4.0149,0;-2.6027,-5.5251,0;-1.9471,2.7034,0;.868,-1.515,0;-.866,1.5,0;;-.868,-1.5137,0;-2.3523,3.6176,0;-1.7319,-3.0149,0;2.4178,-1.0115,0;0,-2.0116,0;-.868,-.5079,0;-1.7787,1.0903,0;-2.4503,1.8374,0;1.8258,-1.8263,0;0,1,0;-1.7333,-2.0149,0;-3.4673,-6.0276,0;-.4246,-5.7631,0;-.4322,-4.2637,0;-1.7249,-6.5201,0;-3.0326,-4.27,0;-.5954,2.8287,0;1.9803,.2786,0;-2.8094,3.415,0;-1.8952,3.8202,0;-2.5549,4.0747,0;-2.2319,-3.0156,0;-1.2319,-3.0142,0;-2.9476,1.7861,0;1.9803,-2.3018,0;.433,1.25,0;-2.1667,-1.7655,0; |
Duplicates | CHEMBL5199896 |
mol2_Path | /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199750-0005199999/CHEMBL5199896.mol2 |
pdbqt_Path | /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199750-0005199999/CHEMBL5199896.pdbqt |
sdf_Path | /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199750-0005199999/CHEMBL5199896.sdf |