CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5187638 (2529561)

Formula C₄H₂BrNO₂S

MW 208.03

InChIKey BEGREHRAUWCAHV-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 -0.93

logP 1.6038

PSA 78.43

MR 36.7733

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -34.28629

PM7_Total_Energy_ev -1693.59738

PM7_Electronic_Energy_ev -6651.70629

PM7_Dipole_Debye 2.98118

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -10.127

PM7_LUMO_Energy_ev -1.678

PM7_COSMO_Area_square_ang 167.69

PM7_COSMO_Volue_cubic_ang 163.34

PM7_Electron_Affinity_ev 1.678

PM7_Ionization_Energy_ev 10.127

PM7_Energy_Gap_ev 8.449

PM7_Global_Hardness_ev 4.2245

PM7_Global_Softness_ev 0.23671440407148775

PM7_Chemical_Potential_ev -5.9025

PM7_Electronigativity_ev 5.9025

PM7_Back_Donation_Energy_ev -1.056125

PM7_Electrophilicity_ev 4.123506480056811

OPENEYE_Name 2-bromothiazole-4-carboxylic acid

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

Canonical_SMILES OC(=O)c1csc(n1)Br

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

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

AuxInfo 1/1/N:1,2,4,3,9,5,6,7,8/E:(7,8)/F:1,2,4,3,9,5,7,6,8/rA:11nCCCCNOOSBrHH/rB:d1;;s2;s2d3;d4;s4;s1s3;s3;s1;s7;/rC:-.3065,.9519,0;;1.3131,.9519,0;-.5889,-.8082,0;1.0014,0,0;-1.5832,-.7024,0;-.1833,-1.7223,0;.5007,1.5426,0;2.2646,1.2597,0;-.7821,1.1062,0;-.4778,-2.1264,0;

Duplicates CHEMBL5187638

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187500-0005187749/CHEMBL5187638.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187500-0005187749/CHEMBL5187638.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187500-0005187749/CHEMBL5187638.sdf

Formula	C₄H₂BrNO₂S
MW	208.03
InChIKey	BEGREHRAUWCAHV-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	-0.93
logP	1.6038
PSA	78.43
MR	36.7733
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-34.28629
PM7_Total_Energy_ev	-1693.59738
PM7_Electronic_Energy_ev	-6651.70629
PM7_Dipole_Debye	2.98118
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-10.127
PM7_LUMO_Energy_ev	-1.678
PM7_COSMO_Area_square_ang	167.69
PM7_COSMO_Volue_cubic_ang	163.34
PM7_Electron_Affinity_ev	1.678
PM7_Ionization_Energy_ev	10.127
PM7_Energy_Gap_ev	8.449
PM7_Global_Hardness_ev	4.2245
PM7_Global_Softness_ev	0.23671440407148775
PM7_Chemical_Potential_ev	-5.9025
PM7_Electronigativity_ev	5.9025
PM7_Back_Donation_Energy_ev	-1.056125
PM7_Electrophilicity_ev	4.123506480056811
OPENEYE_Name	2-bromothiazole-4-carboxylic acid
SMILES	c1c(nc(s1)Br)C(=O)O
Canonical_SMILES	OC(=O)c1csc(n1)Br
InChI	1/C4H2BrNO2S/c5-4-6-2(1-9-4)3(7)8/h1H,(H,7,8)/f/h7H
InChI_3D	1S/C4H2BrNO2S/c5-4-6-2(1-9-4)3(7)8/h1H,(H,7,8)
AuxInfo	1/1/N:1,2,4,3,9,5,6,7,8/E:(7,8)/F:1,2,4,3,9,5,7,6,8/rA:11nCCCCNOOSBrHH/rB:d1;;s2;s2d3;d4;s4;s1s3;s3;s1;s7;/rC:-.3065,.9519,0;;1.3131,.9519,0;-.5889,-.8082,0;1.0014,0,0;-1.5832,-.7024,0;-.1833,-1.7223,0;.5007,1.5426,0;2.2646,1.2597,0;-.7821,1.1062,0;-.4778,-2.1264,0;
Duplicates	CHEMBL5187638
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187500-0005187749/CHEMBL5187638.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187500-0005187749/CHEMBL5187638.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187500-0005187749/CHEMBL5187638.sdf