CompChem-Database: details for selected entry

CHEMBL100107 (112)

FormulaC13H17N3O3S
MW295.36
InChIKeyJHIYHIGIYNUFEI-HCKMINDGNA-N
Entry_Date2023-09-01
Net_Charge0
Number_Atoms37
Number_Heavy_Atoms20
Number_Rings1
Number_Bonds37
Rotat_Bonds7
Unbranched_Chain2
Chiral_Centers0
ONatoms6
HB_Donor1
HB_Acceptor5
OpenEye_HB_Donors1
OpenEye_HB_Acceptors4
Lipinski_HB_Donors1
Lipinski_HB_Acceptors6
Lipinski_Violations0
XLogP30
XLogP2.08
logP2.12218
PSA121.4
MR75.4728
ABS0.55
Solubilitysoluble
AggregatorPass
PM7_Heat_of_Formation_kcal_per_mol-82.08657
PM7_Total_Energy_ev-3447.43722
PM7_Electronic_Energy_ev-23747.79609
PM7_Dipole_Debye6.8951
PM7_Point_GroupC1
PM7_HOMO_Energy_ev-9.166
PM7_LUMO_Energy_ev-1.267
PM7_COSMO_Area_square_ang316.3
PM7_COSMO_Volue_cubic_ang361.64
PM7_Electron_Affinity_ev1.267
PM7_Ionization_Energy_ev9.166
PM7_Energy_Gap_ev7.899
PM7_Global_Hardness_ev3.9495
PM7_Global_Softness_ev0.253196607165464
PM7_Chemical_Potential_ev-5.2165
PM7_Electronigativity_ev5.2165
PM7_Back_Donation_Energy_ev-0.987375
PM7_Electrophilicity_ev3.4449768641600205
OPENEYE_Name2-[5-cyano-2-(2,2-dimethylpropyl)-6-methylsulfanyl-pyrimidin-4-yl]oxyacetic acid
SMILESC(#N)c1c(nc(nc1SC)CC(C)(C)C)OCC(=O)O
Canonical_SMILESCSc1nc(nc(c1C#N)OCC(=O)O)CC(C)(C)C
InChI1/C13H17N3O3S/c1-13(2,3)5-9-15-11(19-7-10(17)18)8(6-14)12(16-9)20-4/h5,7H2,1-4H3,(H,17,18)/f/h17H
InChI_3D1S/C13H17N3O3S/c1-13(2,3)5-9-15-11(19-7-10(17)18)8(6-14)12(16-9)20-4/h5,7H2,1-4H3,(H,17,18)
AuxInfo1/1/N:7,8,9,10,11,1,12,2,5,6,3,4,13,14,15,16,17,18,19,20/E:(1,2,3)(17,18)/F:7,8,9,10,11,1,12,2,5,6,3,4,13,14,15,16,18,17,19,20/E:(1,2,3)/rA:37nCCCCCCCCCCCCCNNNOOOSHHHHHHHHHHHHHHHHH/rB:s1;d2;s2;;;;;;;s5;s6;s7s8s9s11;t1;s3d5;d4s5;d6;s6;s3s12;s4s10;s7;s7;s7;s8;s8;s8;s9;s9;s9;s10;s10;s10;s11;s11;s12;s12;s18;/rC:-.8653,-.5012,0;;0,1.0051,0;.8674,-.4976,0;1.7348,1.0051,0;-2.5966,.4976,0;4.3372,2.4976,0;2.9722,2.8676,0;3.9672,1.1326,0;.0014,-1.9976,0;2.6023,1.5026,0;-1.732,1.0001,0;3.4697,2.0001,0;-1.7307,-1.0024,0;.8674,1.5126,0;1.7348,0,0;-3.4641,.9951,0;-2.5937,-.5024,0;-.8675,1.5026,0;.8674,-1.4976,0;4.5859,2.0639,0;4.0885,2.9313,0;4.7709,2.7463,0;3.406,3.1163,0;2.5385,2.6188,0;2.7235,3.3013,0;3.5335,.8839,0;4.401,1.3814,0;4.216,.6989,0;.2514,-2.4306,0;-.2486,-1.5646,0;-.4316,-2.2476,0;2.3535,1.9363,0;2.851,1.0689,0;-1.9833,1.4324,0;-1.4808,.5678,0;-3.026,-.7537,0;
DuplicatesCHEMBL100107
mol2_Path/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100000-0000100249/CHEMBL100107.mol2
pdbqt_Path/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100000-0000100249/CHEMBL100107.pdbqt
sdf_Path/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100000-0000100249/CHEMBL100107.sdf