CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5194683 (2537315)

Formula C₅H₆ClNS

MW 147.62

InChIKey AQBBZYVPKBIILN-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 14

Number_Heavy_Atoms 8

Number_Rings 1

Number_Bonds 14

Rotat_Bonds 1

Unbranched_Chain 2

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 1.89

logP 2.1903

PSA 41.13

MR 36.842

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 15.11684

PM7_Total_Energy_ev -1324.87856

PM7_Electronic_Energy_ev -5612.20738

PM7_Dipole_Debye 3.02846

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.534

PM7_LUMO_Energy_ev -0.926

PM7_COSMO_Area_square_ang 166.77

PM7_COSMO_Volue_cubic_ang 162.07

PM7_Electron_Affinity_ev 0.926

PM7_Ionization_Energy_ev 9.534

PM7_Energy_Gap_ev 8.608

PM7_Global_Hardness_ev 4.304

PM7_Global_Softness_ev 0.23234200743494424

PM7_Chemical_Potential_ev -5.23

PM7_Electronigativity_ev 5.23

PM7_Back_Donation_Energy_ev -1.076

PM7_Electrophilicity_ev 3.1776138475836433

OPENEYE_Name 4-(chloromethyl)-2-methyl-thiazole

SMILES c1c(nc(s1)C)CCl

Canonical_SMILES Cc1nc(cs1)CCl

InChI 1/C5H6ClNS/c1-4-7-5(2-6)3-8-4/h3H,2H2,1H3

InChI_3D 1S/C5H6ClNS/c1-4-7-5(2-6)3-8-4/h3H,2H2,1H3

AuxInfo 1/0/N:4,5,1,3,2,8,6,7/rA:14nCCCCCNSClHHHHHH/rB:d1;;s3;s2;s2d3;s1s3;s5;s1;s4;s4;s4;s5;s5;/rC:-.3065,.9519,0;;1.3131,.9519,0;2.2646,1.2597,0;-.5889,-.8082,0;1.0014,0,0;.5007,1.5426,0;-1.1777,-1.6165,0;-.7821,1.1062,0;2.1107,1.7354,0;2.4184,.7839,0;2.7403,1.4135,0;-.993,-.5138,0;-.1847,-1.1027,0;

Duplicates CHEMBL5194683

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194500-0005194749/CHEMBL5194683.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194500-0005194749/CHEMBL5194683.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194500-0005194749/CHEMBL5194683.sdf

Formula	C₅H₆ClNS
MW	147.62
InChIKey	AQBBZYVPKBIILN-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	14
Number_Heavy_Atoms	8
Number_Rings	1
Number_Bonds	14
Rotat_Bonds	1
Unbranched_Chain	2
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	1.89
logP	2.1903
PSA	41.13
MR	36.842
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	15.11684
PM7_Total_Energy_ev	-1324.87856
PM7_Electronic_Energy_ev	-5612.20738
PM7_Dipole_Debye	3.02846
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.534
PM7_LUMO_Energy_ev	-0.926
PM7_COSMO_Area_square_ang	166.77
PM7_COSMO_Volue_cubic_ang	162.07
PM7_Electron_Affinity_ev	0.926
PM7_Ionization_Energy_ev	9.534
PM7_Energy_Gap_ev	8.608
PM7_Global_Hardness_ev	4.304
PM7_Global_Softness_ev	0.23234200743494424
PM7_Chemical_Potential_ev	-5.23
PM7_Electronigativity_ev	5.23
PM7_Back_Donation_Energy_ev	-1.076
PM7_Electrophilicity_ev	3.1776138475836433
OPENEYE_Name	4-(chloromethyl)-2-methyl-thiazole
SMILES	c1c(nc(s1)C)CCl
Canonical_SMILES	Cc1nc(cs1)CCl
InChI	1/C5H6ClNS/c1-4-7-5(2-6)3-8-4/h3H,2H2,1H3
InChI_3D	1S/C5H6ClNS/c1-4-7-5(2-6)3-8-4/h3H,2H2,1H3
AuxInfo	1/0/N:4,5,1,3,2,8,6,7/rA:14nCCCCCNSClHHHHHH/rB:d1;;s3;s2;s2d3;s1s3;s5;s1;s4;s4;s4;s5;s5;/rC:-.3065,.9519,0;;1.3131,.9519,0;2.2646,1.2597,0;-.5889,-.8082,0;1.0014,0,0;.5007,1.5426,0;-1.1777,-1.6165,0;-.7821,1.1062,0;2.1107,1.7354,0;2.4184,.7839,0;2.7403,1.4135,0;-.993,-.5138,0;-.1847,-1.1027,0;
Duplicates	CHEMBL5194683
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194500-0005194749/CHEMBL5194683.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194500-0005194749/CHEMBL5194683.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194500-0005194749/CHEMBL5194683.sdf