CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5199861 (2542859)

Formula C₈H₇NS

MW 149.21

InChIKey IRMXPESEXLQKHG-UHFFFAOYNA-N

Entry_Date 2023-10-01

Net_Charge 0

Number_Atoms 17

Number_Heavy_Atoms 10

Number_Rings 2

Number_Bonds 18

Rotat_Bonds 0

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 1

HB_Donor 1

HB_Acceptor 0

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 0

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 1

Lipinski_Violations 0

XLogP3 0

XLogP 2.17

logP 3.0647

PSA 54.26

MR 46.2294

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 41.98319

PM7_Total_Energy_ev -1439.8088

PM7_Electronic_Energy_ev -7159.46283

PM7_Dipole_Debye 2.44535

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.004

PM7_LUMO_Energy_ev -0.425

PM7_COSMO_Area_square_ang 171.56

PM7_COSMO_Volue_cubic_ang 172.65

PM7_Electron_Affinity_ev 0.425

PM7_Ionization_Energy_ev 8.004

PM7_Energy_Gap_ev 7.579

PM7_Global_Hardness_ev 3.7895

PM7_Global_Softness_ev 0.2638870563398865

PM7_Chemical_Potential_ev -4.2145

PM7_Electronigativity_ev 4.2145

PM7_Back_Donation_Energy_ev -0.947375

PM7_Electrophilicity_ev 2.343582299775696

OPENEYE_Name benzothiophen-4-amine

SMILES c1cc(c2ccsc2c1)N

Canonical_SMILES Nc1cccc2c1ccs2

InChI 1/C8H7NS/c9-7-2-1-3-8-6(7)4-5-10-8/h1-5H,9H2

InChI_3D 1S/C8H7NS/c9-7-2-1-3-8-6(7)4-5-10-8/h1-5H,9H2

AuxInfo 1/0/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;

Duplicates CHEMBL5199861

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

Formula	C₈H₇NS
MW	149.21
InChIKey	IRMXPESEXLQKHG-UHFFFAOYNA-N
Entry_Date	2023-10-01
Net_Charge	0
Number_Atoms	17
Number_Heavy_Atoms	10
Number_Rings	2
Number_Bonds	18
Rotat_Bonds	0
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	1
HB_Donor	1
HB_Acceptor	0
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	0
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	1
Lipinski_Violations	0
XLogP3	0
XLogP	2.17
logP	3.0647
PSA	54.26
MR	46.2294
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	41.98319
PM7_Total_Energy_ev	-1439.8088
PM7_Electronic_Energy_ev	-7159.46283
PM7_Dipole_Debye	2.44535
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.004
PM7_LUMO_Energy_ev	-0.425
PM7_COSMO_Area_square_ang	171.56
PM7_COSMO_Volue_cubic_ang	172.65
PM7_Electron_Affinity_ev	0.425
PM7_Ionization_Energy_ev	8.004
PM7_Energy_Gap_ev	7.579
PM7_Global_Hardness_ev	3.7895
PM7_Global_Softness_ev	0.2638870563398865
PM7_Chemical_Potential_ev	-4.2145
PM7_Electronigativity_ev	4.2145
PM7_Back_Donation_Energy_ev	-0.947375
PM7_Electrophilicity_ev	2.343582299775696
OPENEYE_Name	benzothiophen-4-amine
SMILES	c1cc(c2ccsc2c1)N
Canonical_SMILES	Nc1cccc2c1ccs2
InChI	1/C8H7NS/c9-7-2-1-3-8-6(7)4-5-10-8/h1-5H,9H2
InChI_3D	1S/C8H7NS/c9-7-2-1-3-8-6(7)4-5-10-8/h1-5H,9H2
AuxInfo	1/0/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;
Duplicates	CHEMBL5199861
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