CompChem-Database: details for selected entry

CHEMBL5199861 (2542859)

FormulaC8H7NS
MW149.21
InChIKeyIRMXPESEXLQKHG-UHFFFAOYNA-N
Entry_Date2023-10-01
Net_Charge0
Number_Atoms17
Number_Heavy_Atoms10
Number_Rings2
Number_Bonds18
Rotat_Bonds0
Unbranched_Chain1
Chiral_Centers0
ONatoms1
HB_Donor1
HB_Acceptor0
OpenEye_HB_Donors2
OpenEye_HB_Acceptors0
Lipinski_HB_Donors1
Lipinski_HB_Acceptors1
Lipinski_Violations0
XLogP30
XLogP2.17
logP3.0647
PSA54.26
MR46.2294
ABS0.55
Solubilityvery
AggregatorPass
PM7_Heat_of_Formation_kcal_per_mol41.98319
PM7_Total_Energy_ev-1439.8088
PM7_Electronic_Energy_ev-7159.46283
PM7_Dipole_Debye2.44535
PM7_Point_GroupC1
PM7_HOMO_Energy_ev-8.004
PM7_LUMO_Energy_ev-0.425
PM7_COSMO_Area_square_ang171.56
PM7_COSMO_Volue_cubic_ang172.65
PM7_Electron_Affinity_ev0.425
PM7_Ionization_Energy_ev8.004
PM7_Energy_Gap_ev7.579
PM7_Global_Hardness_ev3.7895
PM7_Global_Softness_ev0.2638870563398865
PM7_Chemical_Potential_ev-4.2145
PM7_Electronigativity_ev4.2145
PM7_Back_Donation_Energy_ev-0.947375
PM7_Electrophilicity_ev2.343582299775696
OPENEYE_Namebenzothiophen-4-amine
SMILESc1cc(c2ccsc2c1)N
Canonical_SMILESNc1cccc2c1ccs2
InChI1/C8H7NS/c9-7-2-1-3-8-6(7)4-5-10-8/h1-5H,9H2
InChI_3D1S/C8H7NS/c9-7-2-1-3-8-6(7)4-5-10-8/h1-5H,9H2
AuxInfo1/0/N:1,2,3,4,5,6,7,8,9,10/rA:17nCCCCCCCCNSHHHHHHH/rB:d1;s1;;d4;s4;s2d6;d3s6;s7;s5s8;s1;s2;s3;s4;s5;s9;s9;/rC:0,1.0058,0;;.868,1.5138,0;2.6938,-.3125,0;3.2858,.5023,0;1.736,-.0012,0;.868,-.4978,0;1.736,1.0058,0;.8675,-1.4978,0;2.6938,1.3169,0;-.4337,1.2545,0;-.4327,-.2506,0;.868,2.0138,0;2.8483,-.788,0;3.7858,.5023,0;.4343,-1.7476,0;1.3004,-1.748,0;
DuplicatesCHEMBL5199861
mol2_Path/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199750-0005199999/CHEMBL5199861.mol2
pdbqt_Path/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199750-0005199999/CHEMBL5199861.pdbqt
sdf_Path/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199750-0005199999/CHEMBL5199861.sdf