CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5186836 (2528702)

Formula C₄H₂BrNO₂S

MW 208.03

InChIKey AYUAEJPYEJEHJN-QDQILVOLNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 11

Number_Heavy_Atoms 9

Number_Rings 1

Number_Bonds 11

Rotat_Bonds 2

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 3

HB_Donor 1

HB_Acceptor 3

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP -0.68

logP 1.6038

PSA 78.43

MR 36.7733

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -34.26249

PM7_Total_Energy_ev -1693.59655

PM7_Electronic_Energy_ev -6656.02698

PM7_Dipole_Debye 2.71015

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -9.854

PM7_LUMO_Energy_ev -1.889

PM7_COSMO_Area_square_ang 167.33

PM7_COSMO_Volue_cubic_ang 161.79

PM7_Electron_Affinity_ev 1.889

PM7_Ionization_Energy_ev 9.854

PM7_Energy_Gap_ev 7.965

PM7_Global_Hardness_ev 3.9825

PM7_Global_Softness_ev 0.25109855618330196

PM7_Chemical_Potential_ev -5.8715

PM7_Electronigativity_ev 5.8715

PM7_Back_Donation_Energy_ev -0.995625

PM7_Electrophilicity_ev 4.328250125549278

OPENEYE_Name 4-bromothiazole-2-carboxylic acid

SMILES c1c(nc(s1)C(=O)O)Br

Canonical_SMILES OC(=O)c1nc(cs1)Br

InChI 1/C4H2BrNO2S/c5-2-1-9-3(6-2)4(7)8/h1H,(H,7,8)/f/h7H

InChI_3D 1S/C4H2BrNO2S/c5-2-1-9-3(6-2)4(7)8/h1H,(H,7,8)

AuxInfo 1/1/N:1,2,3,4,9,5,6,7,8/E:(7,8)/F:1,2,3,4,9,5,7,6,8/rA:11nCCCCNOOSBrHH/rB:d1;;s3;s2d3;d4;s4;s1s3;s2;s1;s7;/rC:-.3065,.9519,0;;1.3131,.9519,0;2.2646,1.2597,0;1.0014,0,0;3.0068,.5895,0;2.4738,2.2375,0;.5007,1.5426,0;-.5889,-.8082,0;-.7821,1.1062,0;2.9495,2.3914,0;

Duplicates CHEMBL5186836

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186750-0005186999/CHEMBL5186836.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186750-0005186999/CHEMBL5186836.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186750-0005186999/CHEMBL5186836.sdf

Formula	C₄H₂BrNO₂S
MW	208.03
InChIKey	AYUAEJPYEJEHJN-QDQILVOLNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	11
Number_Heavy_Atoms	9
Number_Rings	1
Number_Bonds	11
Rotat_Bonds	2
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	3
HB_Donor	1
HB_Acceptor	3
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	-0.68
logP	1.6038
PSA	78.43
MR	36.7733
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-34.26249
PM7_Total_Energy_ev	-1693.59655
PM7_Electronic_Energy_ev	-6656.02698
PM7_Dipole_Debye	2.71015
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-9.854
PM7_LUMO_Energy_ev	-1.889
PM7_COSMO_Area_square_ang	167.33
PM7_COSMO_Volue_cubic_ang	161.79
PM7_Electron_Affinity_ev	1.889
PM7_Ionization_Energy_ev	9.854
PM7_Energy_Gap_ev	7.965
PM7_Global_Hardness_ev	3.9825
PM7_Global_Softness_ev	0.25109855618330196
PM7_Chemical_Potential_ev	-5.8715
PM7_Electronigativity_ev	5.8715
PM7_Back_Donation_Energy_ev	-0.995625
PM7_Electrophilicity_ev	4.328250125549278
OPENEYE_Name	4-bromothiazole-2-carboxylic acid
SMILES	c1c(nc(s1)C(=O)O)Br
Canonical_SMILES	OC(=O)c1nc(cs1)Br
InChI	1/C4H2BrNO2S/c5-2-1-9-3(6-2)4(7)8/h1H,(H,7,8)/f/h7H
InChI_3D	1S/C4H2BrNO2S/c5-2-1-9-3(6-2)4(7)8/h1H,(H,7,8)
AuxInfo	1/1/N:1,2,3,4,9,5,6,7,8/E:(7,8)/F:1,2,3,4,9,5,7,6,8/rA:11nCCCCNOOSBrHH/rB:d1;;s3;s2d3;d4;s4;s1s3;s2;s1;s7;/rC:-.3065,.9519,0;;1.3131,.9519,0;2.2646,1.2597,0;1.0014,0,0;3.0068,.5895,0;2.4738,2.2375,0;.5007,1.5426,0;-.5889,-.8082,0;-.7821,1.1062,0;2.9495,2.3914,0;
Duplicates	CHEMBL5186836
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186750-0005186999/CHEMBL5186836.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186750-0005186999/CHEMBL5186836.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186750-0005186999/CHEMBL5186836.sdf