CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5195475 (2538196)

Formula C₅H₃BrN₂O₃S

MW 251.05

InChIKey USFPNUKDRWXQAZ-PSPNOWEWNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 15

Number_Heavy_Atoms 12

Number_Rings 1

Number_Bonds 15

Rotat_Bonds 4

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 5

HB_Donor 2

HB_Acceptor 4

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 0.42

logP 1.0017

PSA 107.53

MR 45.8985

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -56.74493

PM7_Total_Energy_ev -2311.02034

PM7_Electronic_Energy_ev -10478.27339

PM7_Dipole_Debye 2.43246

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -9.662

PM7_LUMO_Energy_ev -1.647

PM7_COSMO_Area_square_ang 202.32

PM7_COSMO_Volue_cubic_ang 203.3

PM7_Electron_Affinity_ev 1.647

PM7_Ionization_Energy_ev 9.662

PM7_Energy_Gap_ev 8.015

PM7_Global_Hardness_ev 4.0075

PM7_Global_Softness_ev 0.2495321272613849

PM7_Chemical_Potential_ev -5.6545

PM7_Electronigativity_ev 5.6545

PM7_Back_Donation_Energy_ev -1.001875

PM7_Electrophilicity_ev 3.989191547099189

OPENEYE_Name 2-[(5-bromothiazol-2-yl)amino]-2-oxo-acetic acid

SMILES c1c(sc(n1)NC(=O)C(=O)O)Br

Canonical_SMILES OC(=O)C(=O)Nc1ncc(s1)Br

InChI 1/C5H3BrN2O3S/c6-2-1-7-5(12-2)8-3(9)4(10)11/h1H,(H,10,11)(H,7,8,9)/f/h8,10H

InChI_3D 1S/C5H3BrN2O3S/c6-2-1-7-5(12-2)8-3(9)4(10)11/h1H,(H,10,11)(H,7,8,9)

AuxInfo 1/1/N:1,2,4,5,3,12,6,7,8,9,10,11/E:(10,11)/F:1,2,4,5,3,12,6,7,8,10,9,11/rA:15nCCCCCNNOOOSBrHHH/rB:d1;;;s4;s1d3;s3s4;d4;d5;s5;s2s3;s2;s1;s7;s10;/rC:;-.3065,.9519,0;1.3131,.9519,0;2.4738,2.2375,0;3.4252,2.5453,0;1.0014,0,0;2.2646,1.2597,0;1.7315,2.9076,0;4.1675,1.8752,0;3.6345,3.5232,0;.5007,1.5426,0;-1.2577,1.2606,0;-.2944,-.4041,0;2.6357,.9246,0;4.1102,3.677,0;

Duplicates CHEMBL5195475

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195250-0005195499/CHEMBL5195475.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195250-0005195499/CHEMBL5195475.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195250-0005195499/CHEMBL5195475.sdf

Formula	C₅H₃BrN₂O₃S
MW	251.05
InChIKey	USFPNUKDRWXQAZ-PSPNOWEWNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	15
Number_Heavy_Atoms	12
Number_Rings	1
Number_Bonds	15
Rotat_Bonds	4
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	5
HB_Donor	2
HB_Acceptor	4
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	0.42
logP	1.0017
PSA	107.53
MR	45.8985
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-56.74493
PM7_Total_Energy_ev	-2311.02034
PM7_Electronic_Energy_ev	-10478.27339
PM7_Dipole_Debye	2.43246
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-9.662
PM7_LUMO_Energy_ev	-1.647
PM7_COSMO_Area_square_ang	202.32
PM7_COSMO_Volue_cubic_ang	203.3
PM7_Electron_Affinity_ev	1.647
PM7_Ionization_Energy_ev	9.662
PM7_Energy_Gap_ev	8.015
PM7_Global_Hardness_ev	4.0075
PM7_Global_Softness_ev	0.2495321272613849
PM7_Chemical_Potential_ev	-5.6545
PM7_Electronigativity_ev	5.6545
PM7_Back_Donation_Energy_ev	-1.001875
PM7_Electrophilicity_ev	3.989191547099189
OPENEYE_Name	2-[(5-bromothiazol-2-yl)amino]-2-oxo-acetic acid
SMILES	c1c(sc(n1)NC(=O)C(=O)O)Br
Canonical_SMILES	OC(=O)C(=O)Nc1ncc(s1)Br
InChI	1/C5H3BrN2O3S/c6-2-1-7-5(12-2)8-3(9)4(10)11/h1H,(H,10,11)(H,7,8,9)/f/h8,10H
InChI_3D	1S/C5H3BrN2O3S/c6-2-1-7-5(12-2)8-3(9)4(10)11/h1H,(H,10,11)(H,7,8,9)
AuxInfo	1/1/N:1,2,4,5,3,12,6,7,8,9,10,11/E:(10,11)/F:1,2,4,5,3,12,6,7,8,10,9,11/rA:15nCCCCCNNOOOSBrHHH/rB:d1;;;s4;s1d3;s3s4;d4;d5;s5;s2s3;s2;s1;s7;s10;/rC:;-.3065,.9519,0;1.3131,.9519,0;2.4738,2.2375,0;3.4252,2.5453,0;1.0014,0,0;2.2646,1.2597,0;1.7315,2.9076,0;4.1675,1.8752,0;3.6345,3.5232,0;.5007,1.5426,0;-1.2577,1.2606,0;-.2944,-.4041,0;2.6357,.9246,0;4.1102,3.677,0;
Duplicates	CHEMBL5195475
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195250-0005195499/CHEMBL5195475.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195250-0005195499/CHEMBL5195475.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195250-0005195499/CHEMBL5195475.sdf