CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5185825 (2527628)

Formula C₄H₄BrNS

MW 178.05

InChIKey FJPZHYAYNAUKKA-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 11

Number_Heavy_Atoms 7

Number_Rings 1

Number_Bonds 11

Rotat_Bonds 0

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 1

HB_Donor 0

HB_Acceptor 1

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 1

Lipinski_Violations 0

XLogP3 0

XLogP 2.21

logP 2.214

PSA 41.13

MR 34.78

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 35.24359

PM7_Total_Energy_ev -1130.23311

PM7_Electronic_Energy_ev -4356.73742

PM7_Dipole_Debye 3.69866

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -9.608

PM7_LUMO_Energy_ev -1.069

PM7_COSMO_Area_square_ang 153.48

PM7_COSMO_Volue_cubic_ang 148.63

PM7_Electron_Affinity_ev 1.069

PM7_Ionization_Energy_ev 9.608

PM7_Energy_Gap_ev 8.539

PM7_Global_Hardness_ev 4.2695

PM7_Global_Softness_ev 0.23421946363742827

PM7_Chemical_Potential_ev -5.3385

PM7_Electronigativity_ev 5.3385

PM7_Back_Donation_Energy_ev -1.067375

PM7_Electrophilicity_ev 3.337578434242886

OPENEYE_Name 2-bromo-5-methyl-thiazole

SMILES c1c(sc(n1)Br)C

Canonical_SMILES Cc1cnc(s1)Br

InChI 1/C4H4BrNS/c1-3-2-6-4(5)7-3/h2H,1H3

InChI_3D 1S/C4H4BrNS/c1-3-2-6-4(5)7-3/h2H,1H3

AuxInfo 1/0/N:4,1,2,3,7,5,6/rA:11nCCCCNSBrHHHH/rB:d1;;s2;s1d3;s2s3;s3;s1;s4;s4;s4;/rC:;-.3065,.9519,0;1.3131,.9519,0;-1.2577,1.2606,0;1.0014,0,0;.5007,1.5426,0;2.2646,1.2597,0;-.2944,-.4041,0;-1.412,.785,0;-1.1034,1.7361,0;-1.7333,1.4149,0;

Duplicates CHEMBL5185825

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185750-0005185999/CHEMBL5185825.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185750-0005185999/CHEMBL5185825.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185750-0005185999/CHEMBL5185825.sdf

Formula	C₄H₄BrNS
MW	178.05
InChIKey	FJPZHYAYNAUKKA-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	11
Number_Heavy_Atoms	7
Number_Rings	1
Number_Bonds	11
Rotat_Bonds	0
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	1
HB_Donor	0
HB_Acceptor	1
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	1
Lipinski_Violations	0
XLogP3	0
XLogP	2.21
logP	2.214
PSA	41.13
MR	34.78
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	35.24359
PM7_Total_Energy_ev	-1130.23311
PM7_Electronic_Energy_ev	-4356.73742
PM7_Dipole_Debye	3.69866
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-9.608
PM7_LUMO_Energy_ev	-1.069
PM7_COSMO_Area_square_ang	153.48
PM7_COSMO_Volue_cubic_ang	148.63
PM7_Electron_Affinity_ev	1.069
PM7_Ionization_Energy_ev	9.608
PM7_Energy_Gap_ev	8.539
PM7_Global_Hardness_ev	4.2695
PM7_Global_Softness_ev	0.23421946363742827
PM7_Chemical_Potential_ev	-5.3385
PM7_Electronigativity_ev	5.3385
PM7_Back_Donation_Energy_ev	-1.067375
PM7_Electrophilicity_ev	3.337578434242886
OPENEYE_Name	2-bromo-5-methyl-thiazole
SMILES	c1c(sc(n1)Br)C
Canonical_SMILES	Cc1cnc(s1)Br
InChI	1/C4H4BrNS/c1-3-2-6-4(5)7-3/h2H,1H3
InChI_3D	1S/C4H4BrNS/c1-3-2-6-4(5)7-3/h2H,1H3
AuxInfo	1/0/N:4,1,2,3,7,5,6/rA:11nCCCCNSBrHHHH/rB:d1;;s2;s1d3;s2s3;s3;s1;s4;s4;s4;/rC:;-.3065,.9519,0;1.3131,.9519,0;-1.2577,1.2606,0;1.0014,0,0;.5007,1.5426,0;2.2646,1.2597,0;-.2944,-.4041,0;-1.412,.785,0;-1.1034,1.7361,0;-1.7333,1.4149,0;
Duplicates	CHEMBL5185825
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185750-0005185999/CHEMBL5185825.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185750-0005185999/CHEMBL5185825.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185750-0005185999/CHEMBL5185825.sdf