CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5194361 (2536975)

Formula C₅H₄BrNO₂S

MW 222.06

InChIKey YOWKNNKTQWCYNC-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 14

Number_Heavy_Atoms 10

Number_Rings 1

Number_Bonds 14

Rotat_Bonds 2

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 3

HB_Donor 0

HB_Acceptor 2

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 1.66

logP 1.6922

PSA 67.43

MR 41.0935

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -30.67717

PM7_Total_Energy_ev -1843.18119

PM7_Electronic_Energy_ev -7964.71842

PM7_Dipole_Debye 1.93807

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -9.993

PM7_LUMO_Energy_ev -1.531

PM7_COSMO_Area_square_ang 188.2

PM7_COSMO_Volue_cubic_ang 184.91

PM7_Electron_Affinity_ev 1.531

PM7_Ionization_Energy_ev 9.993

PM7_Energy_Gap_ev 8.462

PM7_Global_Hardness_ev 4.231

PM7_Global_Softness_ev 0.2363507445048452

PM7_Chemical_Potential_ev -5.762

PM7_Electronigativity_ev 5.762

PM7_Back_Donation_Energy_ev -1.05775

PM7_Electrophilicity_ev 3.923498463720161

OPENEYE_Name methyl 2-bromothiazole-4-carboxylate

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

Canonical_SMILES COC(=O)c1csc(n1)Br

InChI 1/C5H4BrNO2S/c1-9-4(8)3-2-10-5(6)7-3/h2H,1H3

InChI_3D 1S/C5H4BrNO2S/c1-9-4(8)3-2-10-5(6)7-3/h2H,1H3

AuxInfo 1/0/N:5,1,2,4,3,10,6,7,8,9/rA:14nCCCCCNOOSBrHHHH/rB:d1;;s2;;s2d3;d4;s4s5;s1s3;s3;s1;s5;s5;s5;/rC:-.3065,.9519,0;;1.3131,.9519,0;-.5889,-.8082,0;-.7722,-2.5306,0;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;-.3681,-2.825,0;-1.1763,-2.2361,0;-1.0666,-2.9347,0;

Duplicates CHEMBL5194361

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194250-0005194499/CHEMBL5194361.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194250-0005194499/CHEMBL5194361.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194250-0005194499/CHEMBL5194361.sdf

Formula	C₅H₄BrNO₂S
MW	222.06
InChIKey	YOWKNNKTQWCYNC-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	14
Number_Heavy_Atoms	10
Number_Rings	1
Number_Bonds	14
Rotat_Bonds	2
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	3
HB_Donor	0
HB_Acceptor	2
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	1.66
logP	1.6922
PSA	67.43
MR	41.0935
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-30.67717
PM7_Total_Energy_ev	-1843.18119
PM7_Electronic_Energy_ev	-7964.71842
PM7_Dipole_Debye	1.93807
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-9.993
PM7_LUMO_Energy_ev	-1.531
PM7_COSMO_Area_square_ang	188.2
PM7_COSMO_Volue_cubic_ang	184.91
PM7_Electron_Affinity_ev	1.531
PM7_Ionization_Energy_ev	9.993
PM7_Energy_Gap_ev	8.462
PM7_Global_Hardness_ev	4.231
PM7_Global_Softness_ev	0.2363507445048452
PM7_Chemical_Potential_ev	-5.762
PM7_Electronigativity_ev	5.762
PM7_Back_Donation_Energy_ev	-1.05775
PM7_Electrophilicity_ev	3.923498463720161
OPENEYE_Name	methyl 2-bromothiazole-4-carboxylate
SMILES	c1c(nc(s1)Br)C(=O)OC
Canonical_SMILES	COC(=O)c1csc(n1)Br
InChI	1/C5H4BrNO2S/c1-9-4(8)3-2-10-5(6)7-3/h2H,1H3
InChI_3D	1S/C5H4BrNO2S/c1-9-4(8)3-2-10-5(6)7-3/h2H,1H3
AuxInfo	1/0/N:5,1,2,4,3,10,6,7,8,9/rA:14nCCCCCNOOSBrHHHH/rB:d1;;s2;;s2d3;d4;s4s5;s1s3;s3;s1;s5;s5;s5;/rC:-.3065,.9519,0;;1.3131,.9519,0;-.5889,-.8082,0;-.7722,-2.5306,0;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;-.3681,-2.825,0;-1.1763,-2.2361,0;-1.0666,-2.9347,0;
Duplicates	CHEMBL5194361
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194250-0005194499/CHEMBL5194361.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194250-0005194499/CHEMBL5194361.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194250-0005194499/CHEMBL5194361.sdf