CompChem-Database: details for selected entry

CHEMBL100108 (113)

FormulaC11H13N3O3S
MW267.3
InChIKeyRCNJACINFYKTSR-YAQRNVERNA-N
Entry_Date2023-09-01
Net_Charge0
Number_Atoms31
Number_Heavy_Atoms18
Number_Rings1
Number_Bonds31
Rotat_Bonds6
Unbranched_Chain2
Chiral_Centers0
ONatoms6
HB_Donor1
HB_Acceptor5
OpenEye_HB_Donors1
OpenEye_HB_Acceptors4
Lipinski_HB_Donors1
Lipinski_HB_Acceptors6
Lipinski_Violations0
XLogP30
XLogP1.2
logP1.65698
PSA121.4
MR66.1188
ABS0.55
Solubilitysoluble
AggregatorPass
PM7_Heat_of_Formation_kcal_per_mol-70.28018
PM7_Total_Energy_ev-3147.48044
PM7_Electronic_Energy_ev-19722.80526
PM7_Dipole_Debye6.81025
PM7_Point_GroupCs
PM7_HOMO_Energy_ev-9.179
PM7_LUMO_Energy_ev-1.285
PM7_COSMO_Area_square_ang290.2
PM7_COSMO_Volue_cubic_ang314.24
PM7_Electron_Affinity_ev1.285
PM7_Ionization_Energy_ev9.179
PM7_Energy_Gap_ev7.894
PM7_Global_Hardness_ev3.947
PM7_Global_Softness_ev0.25335697998479856
PM7_Chemical_Potential_ev-5.232
PM7_Electronigativity_ev5.232
PM7_Back_Donation_Energy_ev-0.98675
PM7_Electrophilicity_ev3.4676746896376995
OPENEYE_Name2-(5-cyano-2-isopropyl-6-methylsulfanyl-pyrimidin-4-yl)oxyacetic acid
SMILESC(#N)c1c(nc(nc1SC)C(C)C)OCC(=O)O
Canonical_SMILESN#Cc1c(OCC(=O)O)nc(nc1SC)C(C)C
InChI1/C11H13N3O3S/c1-6(2)9-13-10(17-5-8(15)16)7(4-12)11(14-9)18-3/h6H,5H2,1-3H3,(H,15,16)/f/h15H
InChI_3D1S/C11H13N3O3S/c1-6(2)9-13-10(17-5-8(15)16)7(4-12)11(14-9)18-3/h6H,5H2,1-3H3,(H,15,16)
AuxInfo1/1/N:7,8,9,1,10,11,2,6,5,3,4,12,13,14,15,16,17,18/E:(1,2)(15,16)/F:7,8,9,1,10,11,2,6,5,3,4,12,13,14,16,15,17,18/E:(1,2)/rA:31nCCCCCCCCCCCNNNOOOSHHHHHHHHHHHHH/rB:s1;d2;s2;;;;;;s6;s5s7s8;t1;s3d5;d4s5;d6;s6;s3s10;s4s9;s7;s7;s7;s8;s8;s8;s9;s9;s9;s10;s10;s11;s16;/rC:-.8653,-.5012,0;;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;.0014,-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;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;.2514,-2.4306,0;-.2486,-1.5646,0;-.4316,-2.2476,0;-1.9833,1.4324,0;-1.4808,.5678,0;3.036,1.7513,0;-3.026,-.7537,0;
DuplicatesCHEMBL100108
mol2_Path/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100000-0000100249/CHEMBL100108.mol2
pdbqt_Path/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100000-0000100249/CHEMBL100108.pdbqt
sdf_Path/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100000-0000100249/CHEMBL100108.sdf