CompChem-Database: details for selected entry

CHEMBL100152 (166)

FormulaC18H19N3O3S
MW357.43
InChIKeyINLIIXFSBXQWDT-QWOVJGMINA-N
Entry_Date2023-09-01
Net_Charge0
Number_Atoms44
Number_Heavy_Atoms25
Number_Rings2
Number_Bonds45
Rotat_Bonds8
Unbranched_Chain2
Chiral_Centers0
ONatoms6
HB_Donor1
HB_Acceptor5
OpenEye_HB_Donors1
OpenEye_HB_Acceptors4
Lipinski_HB_Donors1
Lipinski_HB_Acceptors6
Lipinski_Violations0
XLogP30
XLogP3.38
logP3.40148
PSA121.4
MR95.2958
ABS0.55
Solubilitysoluble
AggregatorPass
PM7_Heat_of_Formation_kcal_per_mol-50.47133
PM7_Total_Energy_ev-4088.0122
PM7_Electronic_Energy_ev-32258.36275
PM7_Dipole_Debye6.14178
PM7_Point_GroupC1
PM7_HOMO_Energy_ev-9.056
PM7_LUMO_Energy_ev-1.372
PM7_COSMO_Area_square_ang356.79
PM7_COSMO_Volue_cubic_ang442.12
PM7_Electron_Affinity_ev1.372
PM7_Ionization_Energy_ev9.056
PM7_Energy_Gap_ev7.684
PM7_Global_Hardness_ev3.842
PM7_Global_Softness_ev0.2602811035918792
PM7_Chemical_Potential_ev-5.214
PM7_Electronigativity_ev5.214
PM7_Back_Donation_Energy_ev-0.9605
PM7_Electrophilicity_ev3.537974492451848
OPENEYE_Name2-(6-benzylsulfanyl-2-~{tert}-butyl-5-cyano-pyrimidin-4-yl)oxyacetic acid
SMILESC(#N)c1c(nc(nc1SCc2ccccc2)C(C)(C)C)OCC(=O)O
Canonical_SMILESN#Cc1c(SCc2ccccc2)nc(nc1OCC(=O)O)C(C)(C)C
InChI1/C18H19N3O3S/c1-18(2,3)17-20-15(24-10-14(22)23)13(9-19)16(21-17)25-11-12-7-5-4-6-8-12/h4-8H,10-11H2,1-3H3,(H,22,23)/f/h22H
InChI_3D1S/C18H19N3O3S/c1-18(2,3)17-20-15(24-10-14(22)23)13(9-19)16(21-17)25-11-12-7-5-4-6-8-12/h4-8H,10-11H2,1-3H3,(H,22,23)
AuxInfo1/1/N:13,14,15,2,3,4,5,6,1,17,16,8,7,12,9,10,11,18,19,20,21,22,23,24,25/E:(1,2,3)(5,6)(7,8)(22,23)/F:13,14,15,2,3,4,5,6,1,17,16,8,7,12,9,10,11,18,19,20,21,23,22,24,25/E:(1,2,3)(5,6)(7,8)/rA:44nCCCCCCCCCCCCCCCCCCNNNOOOSHHHHHHHHHHHHHHHHHHH/rB:;d2;s2;s3;d4;s1;d5s6;d7;s7;;;;;;s8;s12;s11s13s14s15;t1;s9d11;d10s11;d12;s12;s9s17;s10s16;s2;s3;s4;s5;s6;s13;s13;s13;s14;s14;s14;s15;s15;s15;s16;s16;s17;s17;s23;/rC:-.8653,-.5012,0;4.3405,-3.5028,0;3.4759,-4.0053,0;4.3434,-2.5028,0;2.6054,-3.5027,0;3.4729,-2.0002,0;;2.5994,-2.4976,0;0,1.0051,0;.8674,-.4976,0;1.7348,1.0051,0;-2.5966,.4976,0;2.1048,2.3701,0;3.0998,.6351,0;3.4697,2.0001,0;1.7334,-1.9976,0;-1.732,1.0001,0;2.6023,1.5026,0;-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;4.7735,-3.7528,0;3.4766,-4.5053,0;4.7768,-2.2534,0;2.1731,-3.754,0;3.4744,-1.5002,0;1.671,2.1213,0;2.5385,2.6188,0;1.856,2.8038,0;3.5335,.8839,0;2.666,.3864,0;3.3485,.2014,0;3.221,2.4338,0;3.7185,1.5664,0;3.9035,2.2488,0;1.4834,-2.4306,0;1.9834,-1.5646,0;-1.9833,1.4324,0;-1.4808,.5678,0;-3.026,-.7537,0;
DuplicatesCHEMBL100152
mol2_Path/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100000-0000100249/CHEMBL100152.mol2
pdbqt_Path/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100000-0000100249/CHEMBL100152.pdbqt
sdf_Path/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100000-0000100249/CHEMBL100152.sdf