CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5188283 (2530252)

Formula C₇H₇BrN₂O₃S

MW 279.11

InChIKey IIARGGAIIMUGJU-KZFATGLANA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 21

Number_Heavy_Atoms 14

Number_Rings 1

Number_Bonds 21

Rotat_Bonds 5

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 5

HB_Donor 1

HB_Acceptor 3

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 1.58

logP 1.4802

PSA 96.53

MR 55.0257

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -72.30531

PM7_Total_Energy_ev -2611.13247

PM7_Electronic_Energy_ev -13515.97813

PM7_Dipole_Debye 5.67667

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.144

PM7_LUMO_Energy_ev -1.147

PM7_COSMO_Area_square_ang 239.1

PM7_COSMO_Volue_cubic_ang 245.64

PM7_Electron_Affinity_ev 1.147

PM7_Ionization_Energy_ev 9.144

PM7_Energy_Gap_ev 7.997

PM7_Global_Hardness_ev 3.9985

PM7_Global_Softness_ev 0.25009378516943853

PM7_Chemical_Potential_ev -5.1455

PM7_Electronigativity_ev 5.1455

PM7_Back_Donation_Energy_ev -0.999625

PM7_Electrophilicity_ev 3.31076281730649

OPENEYE_Name methyl 3-[(5-bromothiazol-2-yl)amino]-3-oxo-propanoate

SMILES c1c(sc(n1)NC(=O)CC(=O)OC)Br

Canonical_SMILES COC(=O)CC(=O)Nc1ncc(s1)Br

InChI 1/C7H7BrN2O3S/c1-13-6(12)2-5(11)10-7-9-3-4(8)14-7/h3H,2H2,1H3,(H,9,10,11)/f/h10H

InChI_3D 1S/C7H7BrN2O3S/c1-13-6(12)2-5(11)10-7-9-3-4(8)14-7/h3H,2H2,1H3,(H,9,10,11)

AuxInfo 1/1/N:6,7,1,2,4,5,3,14,8,9,10,11,12,13/F:m/rA:21nCCCCCCCNNOOOSBrHHHHHHH/rB:d1;;;;;s4s5;s1d3;s3s4;d4;d5;s5s6;s2s3;s2;s1;s6;s6;s6;s7;s7;s9;/rC:;-.3065,.9519,0;1.3131,.9519,0;2.4738,2.2375,0;.9893,3.5778,0;.4562,5.2257,0;1.7315,2.9076,0;1.0014,0,0;2.2646,1.2597,0;3.4252,2.5453,0;.0378,3.27,0;1.1985,4.5556,0;.5007,1.5426,0;-1.2577,1.2606,0;-.2944,-.4041,0;.7913,5.5969,0;.1212,4.8546,0;.0851,5.5608,0;2.0666,3.2788,0;1.3965,2.5365,0;2.6357,.9246,0;

Duplicates CHEMBL5188283

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188250-0005188499/CHEMBL5188283.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188250-0005188499/CHEMBL5188283.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188250-0005188499/CHEMBL5188283.sdf

Formula	C₇H₇BrN₂O₃S
MW	279.11
InChIKey	IIARGGAIIMUGJU-KZFATGLANA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	21
Number_Heavy_Atoms	14
Number_Rings	1
Number_Bonds	21
Rotat_Bonds	5
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	5
HB_Donor	1
HB_Acceptor	3
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	1.58
logP	1.4802
PSA	96.53
MR	55.0257
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-72.30531
PM7_Total_Energy_ev	-2611.13247
PM7_Electronic_Energy_ev	-13515.97813
PM7_Dipole_Debye	5.67667
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.144
PM7_LUMO_Energy_ev	-1.147
PM7_COSMO_Area_square_ang	239.1
PM7_COSMO_Volue_cubic_ang	245.64
PM7_Electron_Affinity_ev	1.147
PM7_Ionization_Energy_ev	9.144
PM7_Energy_Gap_ev	7.997
PM7_Global_Hardness_ev	3.9985
PM7_Global_Softness_ev	0.25009378516943853
PM7_Chemical_Potential_ev	-5.1455
PM7_Electronigativity_ev	5.1455
PM7_Back_Donation_Energy_ev	-0.999625
PM7_Electrophilicity_ev	3.31076281730649
OPENEYE_Name	methyl 3-[(5-bromothiazol-2-yl)amino]-3-oxo-propanoate
SMILES	c1c(sc(n1)NC(=O)CC(=O)OC)Br
Canonical_SMILES	COC(=O)CC(=O)Nc1ncc(s1)Br
InChI	1/C7H7BrN2O3S/c1-13-6(12)2-5(11)10-7-9-3-4(8)14-7/h3H,2H2,1H3,(H,9,10,11)/f/h10H
InChI_3D	1S/C7H7BrN2O3S/c1-13-6(12)2-5(11)10-7-9-3-4(8)14-7/h3H,2H2,1H3,(H,9,10,11)
AuxInfo	1/1/N:6,7,1,2,4,5,3,14,8,9,10,11,12,13/F:m/rA:21nCCCCCCCNNOOOSBrHHHHHHH/rB:d1;;;;;s4s5;s1d3;s3s4;d4;d5;s5s6;s2s3;s2;s1;s6;s6;s6;s7;s7;s9;/rC:;-.3065,.9519,0;1.3131,.9519,0;2.4738,2.2375,0;.9893,3.5778,0;.4562,5.2257,0;1.7315,2.9076,0;1.0014,0,0;2.2646,1.2597,0;3.4252,2.5453,0;.0378,3.27,0;1.1985,4.5556,0;.5007,1.5426,0;-1.2577,1.2606,0;-.2944,-.4041,0;.7913,5.5969,0;.1212,4.8546,0;.0851,5.5608,0;2.0666,3.2788,0;1.3965,2.5365,0;2.6357,.9246,0;
Duplicates	CHEMBL5188283
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188250-0005188499/CHEMBL5188283.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188250-0005188499/CHEMBL5188283.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188250-0005188499/CHEMBL5188283.sdf