CHEMBL5199944 (2542938) |
Formula | C21H21N7O2 |
MW | 403.44 |
InChIKey | WCGYPEYBFBDXSF-AWHHBVKZNA-N |
Entry_Date | 2023-10-01 |
Net_Charge | 0 |
Number_Atoms | 51 |
Number_Heavy_Atoms | 30 |
Number_Rings | 4 |
Number_Bonds | 54 |
Rotat_Bonds | 6 |
Unbranched_Chain | 3 |
Chiral_Centers | 0 |
ONatoms | 9 |
HB_Donor | 2 |
HB_Acceptor | 4 |
OpenEye_HB_Donors | 2 |
OpenEye_HB_Acceptors | 5 |
Lipinski_HB_Donors | 2 |
Lipinski_HB_Acceptors | 9 |
Lipinski_Violations | 0 |
XLogP3 | 0 |
XLogP | 1.56 |
logP | 3.2329 |
PSA | 110.61 |
MR | 113.961 |
ABS | 0.55 |
Solubility | soluble |
Aggregator | Pass |
PM7_Heat_of_Formation_kcal_per_mol | 62.43866 |
PM7_Total_Energy_ev | -4754.90247 |
PM7_Electronic_Energy_ev | -38326.01892 |
PM7_Dipole_Debye | 4.71098 |
PM7_Point_Group | C1 |
PM7_HOMO_Energy_ev | -8.738 |
PM7_LUMO_Energy_ev | -0.647 |
PM7_COSMO_Area_square_ang | 426.85 |
PM7_COSMO_Volue_cubic_ang | 467.92 |
PM7_Electron_Affinity_ev | 0.647 |
PM7_Ionization_Energy_ev | 8.738 |
PM7_Energy_Gap_ev | 8.091 |
PM7_Global_Hardness_ev | 4.0455 |
PM7_Global_Softness_ev | 0.24718823384006922 |
PM7_Chemical_Potential_ev | -4.6925 |
PM7_Electronigativity_ev | 4.6925 |
PM7_Back_Donation_Energy_ev | -1.011375 |
PM7_Electrophilicity_ev | 2.721487609689779 |
OPENEYE_Name | 2-(ethylamino)-5-[6-methyl-5-[[2-(1-methylpyrazol-4-yl)-4-pyridyl]oxy]-2-pyridyl]-1~{H}-pyrimidin-6-one |
SMILES | c1cc(nc(c1Oc2ccnc(c2)c3cnn(c3)C)C)c4cnc([nH]c4=O)NCC |
Canonical_SMILES | CCNc1ncc(c(=O)[nH]1)c1ccc(c(n1)C)Oc1ccnc(c1)c1cnn(c1)C |
InChI | 1/C21H21N7O2/c1-4-22-21-24-11-16(20(29)27-21)17-5-6-19(13(2)26-17)30-15-7-8-23-18(9-15)14-10-25-28(3)12-14/h5-12H,4H2,1-3H3,(H2,22,24,27,29)/f/h22,27H |
InChI_3D | 1S/C21H21N7O2/c1-4-22-21-24-11-16(20(29)27-21)17-5-6-19(13(2)26-17)30-15-7-8-23-18(9-15)14-10-25-28(3)12-14/h5-12H,4H2,1-3H3,(H2,22,24,27,29) |
AuxInfo | 1/1/N:19,18,20,21,2,1,3,5,4,6,14,7,13,8,10,15,12,11,9,16,17,28,22,25,23,24,27,26,29,30/F:m/rA:51nCCCCCCCCCCCCCCCCCCCCCNNNNNNNOOHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;d3;;;s6d7;s1;s3d4;s4s8;s2;d9;;s12d14;s15;;s13;;;s19;s5d11;d6;d12s13;s14d17;s7s20s23;s16s17;s17s21;d16;s9s10;s1;s2;s3;s4;s5;s6;s7;s14;s18;s18;s18;s19;s19;s19;s20;s20;s20;s21;s21;s27;s28;/rC:;-.8675,.4975,0;1.5121,-1.8759,0;3.2471,-1.8785,0;1.5106,-2.8811,0;4.2197,-4.3765,0;5.0273,-2.9748,0;4.1124,-3.3824,0;.8675,.4975,0;2.3803,-1.3797,0;3.2456,-2.8837,0;-.8675,1.5027,0;.8675,1.5027,0;-2.6002,1.4988,0;-1.735,2.0001,0;-1.7394,3.0052,0;-3.4741,2.9977,0;2.3856,2.3732,0;-4.3582,5.4914,0;6.6937,-3.6113,0;-4.351,4.4914,0;2.3774,-3.3901,0;5.1976,-4.5877,0;0,2.0104,0;-3.4698,1.9926,0;5.6994,-3.7174,0;-2.6089,3.509,0;-4.3438,3.4914,0;-.874,3.5065,0;2.3818,-.3797,0;0,-.5,0;-1.3001,.2469,0;1.0798,-1.6247,0;3.6801,-1.6285,0;1.0765,-3.1292,0;3.8481,-4.711,0;5.1305,-2.4856,0;-2.5981,.9988,0;2.1369,2.807,0;2.8194,2.6219,0;2.6343,1.9395,0;-3.8582,5.495,0;-4.8582,5.4878,0;-4.3618,5.9914,0;6.6407,-3.1141,0;6.7468,-4.1085,0;7.1909,-3.5582,0;-4.851,4.4878,0;-3.851,4.495,0;-2.6111,4.009,0;-4.7749,3.2383,0; |
Duplicates | CHEMBL5199944 |
mol2_Path | /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199750-0005199999/CHEMBL5199944.mol2 |
pdbqt_Path | /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199750-0005199999/CHEMBL5199944.pdbqt |
sdf_Path | /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199750-0005199999/CHEMBL5199944.sdf |