CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5199359 (2542318)

Formula C₇H₈BrNO₂S

MW 250.11

InChIKey CFBIOWPDDZPIDP-UHFFFAOYNA-N

Entry_Date 2023-10-01

Net_Charge 0

Number_Atoms 20

Number_Heavy_Atoms 12

Number_Rings 1

Number_Bonds 20

Rotat_Bonds 3

Unbranched_Chain 3

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 2.29

logP 2.3907

PSA 67.43

MR 50.8665

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -54.76806

PM7_Total_Energy_ev -2143.69393

PM7_Electronic_Energy_ev -10809.10398

PM7_Dipole_Debye 2.79114

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -9.66

PM7_LUMO_Energy_ev -1.505

PM7_COSMO_Area_square_ang 222.22

PM7_COSMO_Volue_cubic_ang 227.44

PM7_Electron_Affinity_ev 1.505

PM7_Ionization_Energy_ev 9.66

PM7_Energy_Gap_ev 8.155

PM7_Global_Hardness_ev 4.0775

PM7_Global_Softness_ev 0.24524831391784183

PM7_Chemical_Potential_ev -5.5825

PM7_Electronigativity_ev 5.5825

PM7_Back_Donation_Energy_ev -1.019375

PM7_Electrophilicity_ev 3.8214967811158798

OPENEYE_Name ethyl 2-bromo-4-methyl-thiazole-5-carboxylate

SMILES c1(c(nc(s1)Br)C)C(=O)OCC

Canonical_SMILES Cc1nc(sc1C(=O)OCC)Br

InChI 1/C7H8BrNO2S/c1-3-11-6(10)5-4(2)9-7(8)12-5/h3H2,1-2H3

InChI_3D 1S/C7H8BrNO2S/c1-3-11-6(10)5-4(2)9-7(8)12-5/h3H2,1-2H3

AuxInfo 1/0/N:6,5,7,2,1,4,3,12,8,9,10,11/rA:20nCCCCCCCNOOSBrHHHHHHHH/rB:d1;;s1;s2;;s6;s2d3;d4;s4s7;s1s3;s3;s5;s5;s5;s6;s6;s6;s7;s7;/rC:-.3065,.9519,0;;1.3131,.9519,0;-1.2577,1.2606,0;-.5889,-.8082,0;-3.9029,1.2084,0;-2.9517,.8998,0;1.0014,0,0;-1.466,2.2386,0;-2.0006,.5911,0;.5007,1.5426,0;2.2646,1.2597,0;-.1847,-1.1027,0;-.993,-.5138,0;-.8833,-1.2124,0;-4.0572,.7328,0;-3.7486,1.684,0;-4.3785,1.3628,0;-2.7974,1.3754,0;-3.1061,.4242,0;

Duplicates CHEMBL5199359

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199250-0005199499/CHEMBL5199359.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199250-0005199499/CHEMBL5199359.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199250-0005199499/CHEMBL5199359.sdf

Formula	C₇H₈BrNO₂S
MW	250.11
InChIKey	CFBIOWPDDZPIDP-UHFFFAOYNA-N
Entry_Date	2023-10-01
Net_Charge	0
Number_Atoms	20
Number_Heavy_Atoms	12
Number_Rings	1
Number_Bonds	20
Rotat_Bonds	3
Unbranched_Chain	3
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	2.29
logP	2.3907
PSA	67.43
MR	50.8665
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-54.76806
PM7_Total_Energy_ev	-2143.69393
PM7_Electronic_Energy_ev	-10809.10398
PM7_Dipole_Debye	2.79114
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-9.66
PM7_LUMO_Energy_ev	-1.505
PM7_COSMO_Area_square_ang	222.22
PM7_COSMO_Volue_cubic_ang	227.44
PM7_Electron_Affinity_ev	1.505
PM7_Ionization_Energy_ev	9.66
PM7_Energy_Gap_ev	8.155
PM7_Global_Hardness_ev	4.0775
PM7_Global_Softness_ev	0.24524831391784183
PM7_Chemical_Potential_ev	-5.5825
PM7_Electronigativity_ev	5.5825
PM7_Back_Donation_Energy_ev	-1.019375
PM7_Electrophilicity_ev	3.8214967811158798
OPENEYE_Name	ethyl 2-bromo-4-methyl-thiazole-5-carboxylate
SMILES	c1(c(nc(s1)Br)C)C(=O)OCC
Canonical_SMILES	Cc1nc(sc1C(=O)OCC)Br
InChI	1/C7H8BrNO2S/c1-3-11-6(10)5-4(2)9-7(8)12-5/h3H2,1-2H3
InChI_3D	1S/C7H8BrNO2S/c1-3-11-6(10)5-4(2)9-7(8)12-5/h3H2,1-2H3
AuxInfo	1/0/N:6,5,7,2,1,4,3,12,8,9,10,11/rA:20nCCCCCCCNOOSBrHHHHHHHH/rB:d1;;s1;s2;;s6;s2d3;d4;s4s7;s1s3;s3;s5;s5;s5;s6;s6;s6;s7;s7;/rC:-.3065,.9519,0;;1.3131,.9519,0;-1.2577,1.2606,0;-.5889,-.8082,0;-3.9029,1.2084,0;-2.9517,.8998,0;1.0014,0,0;-1.466,2.2386,0;-2.0006,.5911,0;.5007,1.5426,0;2.2646,1.2597,0;-.1847,-1.1027,0;-.993,-.5138,0;-.8833,-1.2124,0;-4.0572,.7328,0;-3.7486,1.684,0;-4.3785,1.3628,0;-2.7974,1.3754,0;-3.1061,.4242,0;
Duplicates	CHEMBL5199359
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199250-0005199499/CHEMBL5199359.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199250-0005199499/CHEMBL5199359.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199250-0005199499/CHEMBL5199359.sdf