CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5198380 (2541302)

Formula C₆H₅BrN₂O₃S

MW 265.08

InChIKey YOWHFUKXRPXFAQ-BGGKNDAXNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 18

Number_Heavy_Atoms 13

Number_Rings 1

Number_Bonds 18

Rotat_Bonds 4

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 1.16

logP 1.0901

PSA 96.53

MR 50.2187

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -54.42409

PM7_Total_Energy_ev -2460.69389

PM7_Electronic_Energy_ev -11949.95515

PM7_Dipole_Debye 5.43427

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.471

PM7_LUMO_Energy_ev -1.489

PM7_COSMO_Area_square_ang 225.14

PM7_COSMO_Volue_cubic_ang 227.36

PM7_Electron_Affinity_ev 1.489

PM7_Ionization_Energy_ev 9.471

PM7_Energy_Gap_ev 7.982

PM7_Global_Hardness_ev 3.991

PM7_Global_Softness_ev 0.2505637684790779

PM7_Chemical_Potential_ev -5.48

PM7_Electronigativity_ev 5.48

PM7_Back_Donation_Energy_ev -0.99775

PM7_Electrophilicity_ev 3.762265096467051

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

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

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

InChI 1/C6H5BrN2O3S/c1-12-5(11)4(10)9-6-8-2-3(7)13-6/h2H,1H3,(H,8,9,10)/f/h9H

InChI_3D 1S/C6H5BrN2O3S/c1-12-5(11)4(10)9-6-8-2-3(7)13-6/h2H,1H3,(H,8,9,10)

AuxInfo 1/1/N:6,1,2,4,5,3,13,7,8,9,10,11,12/F:m/rA:18nCCCCCCNNOOOSBrHHHHH/rB:d1;;;s4;;s1d3;s3s4;d4;d5;s5s6;s2s3;s2;s1;s6;s6;s6;s8;/rC:;-.3065,.9519,0;1.3131,.9519,0;2.4738,2.2375,0;1.7315,2.9076,0;1.1985,4.5556,0;1.0014,0,0;2.2646,1.2597,0;3.4252,2.5453,0;.7801,2.5999,0;1.9407,3.8855,0;.5007,1.5426,0;-1.2577,1.2606,0;-.2944,-.4041,0;1.5335,4.9268,0;.8634,4.1845,0;.8273,4.8907,0;2.6357,.9246,0;

Duplicates CHEMBL5198380

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198250-0005198499/CHEMBL5198380.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198250-0005198499/CHEMBL5198380.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198250-0005198499/CHEMBL5198380.sdf

Formula	C₆H₅BrN₂O₃S
MW	265.08
InChIKey	YOWHFUKXRPXFAQ-BGGKNDAXNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	18
Number_Heavy_Atoms	13
Number_Rings	1
Number_Bonds	18
Rotat_Bonds	4
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	1.16
logP	1.0901
PSA	96.53
MR	50.2187
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-54.42409
PM7_Total_Energy_ev	-2460.69389
PM7_Electronic_Energy_ev	-11949.95515
PM7_Dipole_Debye	5.43427
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.471
PM7_LUMO_Energy_ev	-1.489
PM7_COSMO_Area_square_ang	225.14
PM7_COSMO_Volue_cubic_ang	227.36
PM7_Electron_Affinity_ev	1.489
PM7_Ionization_Energy_ev	9.471
PM7_Energy_Gap_ev	7.982
PM7_Global_Hardness_ev	3.991
PM7_Global_Softness_ev	0.2505637684790779
PM7_Chemical_Potential_ev	-5.48
PM7_Electronigativity_ev	5.48
PM7_Back_Donation_Energy_ev	-0.99775
PM7_Electrophilicity_ev	3.762265096467051
OPENEYE_Name	methyl 2-[(5-bromothiazol-2-yl)amino]-2-oxo-acetate
SMILES	c1c(sc(n1)NC(=O)C(=O)OC)Br
Canonical_SMILES	COC(=O)C(=O)Nc1ncc(s1)Br
InChI	1/C6H5BrN2O3S/c1-12-5(11)4(10)9-6-8-2-3(7)13-6/h2H,1H3,(H,8,9,10)/f/h9H
InChI_3D	1S/C6H5BrN2O3S/c1-12-5(11)4(10)9-6-8-2-3(7)13-6/h2H,1H3,(H,8,9,10)
AuxInfo	1/1/N:6,1,2,4,5,3,13,7,8,9,10,11,12/F:m/rA:18nCCCCCCNNOOOSBrHHHHH/rB:d1;;;s4;;s1d3;s3s4;d4;d5;s5s6;s2s3;s2;s1;s6;s6;s6;s8;/rC:;-.3065,.9519,0;1.3131,.9519,0;2.4738,2.2375,0;1.7315,2.9076,0;1.1985,4.5556,0;1.0014,0,0;2.2646,1.2597,0;3.4252,2.5453,0;.7801,2.5999,0;1.9407,3.8855,0;.5007,1.5426,0;-1.2577,1.2606,0;-.2944,-.4041,0;1.5335,4.9268,0;.8634,4.1845,0;.8273,4.8907,0;2.6357,.9246,0;
Duplicates	CHEMBL5198380
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198250-0005198499/CHEMBL5198380.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198250-0005198499/CHEMBL5198380.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198250-0005198499/CHEMBL5198380.sdf