CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI194860 (108046)

Formula C₇H₇ClO₂S

MW 190.64

InChIKey BUFSIDWTJVUAER-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 18

Number_Heavy_Atoms 11

Number_Rings 1

Number_Bonds 18

Rotat_Bonds 2

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 2

HB_Donor 0

HB_Acceptor 1

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 2

Lipinski_Violations 0

XLogP3 0

XLogP 2.26

logP 2.4965

PSA 54.54

MR 45.5745

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -69.48131

PM7_Total_Energy_ev -1988.47349

PM7_Electronic_Energy_ev -9543.87646

PM7_Dipole_Debye 2.25998

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -9.154

PM7_LUMO_Energy_ev -1.268

PM7_COSMO_Area_square_ang 198.39

PM7_COSMO_Volue_cubic_ang 203.36

PM7_Electron_Affinity_ev 1.268

PM7_Ionization_Energy_ev 9.154

PM7_Energy_Gap_ev 7.886

PM7_Global_Hardness_ev 3.943

PM7_Global_Softness_ev 0.253613999492772

PM7_Chemical_Potential_ev -5.211

PM7_Electronigativity_ev 5.211

PM7_Back_Donation_Energy_ev -0.98575

PM7_Electrophilicity_ev 3.4433833375602334

OPENEYE_Name methyl 3-chloro-4-methyl-thiophene-2-carboxylate

SMILES c1c(c(c(s1)C(=O)OC)Cl)C

Canonical_SMILES COC(=O)c1scc(c1Cl)C

InChI 1/C7H7ClO2S/c1-4-3-11-6(5(4)8)7(9)10-2/h3H,1-2H3

InChI_3D 1S/C7H7ClO2S/c1-4-3-11-6(5(4)8)7(9)10-2/h3H,1-2H3

AuxInfo 1/0/N:6,7,1,2,3,4,5,11,8,9,10/rA:18nCCCCCCCOOSClHHHHHHH/rB:d1;s2;d3;s4;s2;;d5;s5s7;s1s4;s3;s1;s6;s6;s6;s7;s7;s7;/rC:-.3065,.9518,0;;1.0015,0,0;1.3133,.9518,0;2.2648,1.2595,0;-.5888,-.8082,0;3.4256,2.545,0;3.007,.5893,0;2.4741,2.2373,0;.5008,1.5426,0;1.5883,-.8097,0;-.7821,1.1061,0;-.1847,-1.1027,0;-.993,-.5138,0;-.8833,-1.2124,0;3.2717,3.0208,0;3.5794,2.0693,0;3.9013,2.6989,0;

Duplicates ChEBI194860

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194750-0000194999/ChEBI194860.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194750-0000194999/ChEBI194860.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194750-0000194999/ChEBI194860.sdf

Formula	C₇H₇ClO₂S
MW	190.64
InChIKey	BUFSIDWTJVUAER-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	18
Number_Heavy_Atoms	11
Number_Rings	1
Number_Bonds	18
Rotat_Bonds	2
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	2
HB_Donor	0
HB_Acceptor	1
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	2
Lipinski_Violations	0
XLogP3	0
XLogP	2.26
logP	2.4965
PSA	54.54
MR	45.5745
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-69.48131
PM7_Total_Energy_ev	-1988.47349
PM7_Electronic_Energy_ev	-9543.87646
PM7_Dipole_Debye	2.25998
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-9.154
PM7_LUMO_Energy_ev	-1.268
PM7_COSMO_Area_square_ang	198.39
PM7_COSMO_Volue_cubic_ang	203.36
PM7_Electron_Affinity_ev	1.268
PM7_Ionization_Energy_ev	9.154
PM7_Energy_Gap_ev	7.886
PM7_Global_Hardness_ev	3.943
PM7_Global_Softness_ev	0.253613999492772
PM7_Chemical_Potential_ev	-5.211
PM7_Electronigativity_ev	5.211
PM7_Back_Donation_Energy_ev	-0.98575
PM7_Electrophilicity_ev	3.4433833375602334
OPENEYE_Name	methyl 3-chloro-4-methyl-thiophene-2-carboxylate
SMILES	c1c(c(c(s1)C(=O)OC)Cl)C
Canonical_SMILES	COC(=O)c1scc(c1Cl)C
InChI	1/C7H7ClO2S/c1-4-3-11-6(5(4)8)7(9)10-2/h3H,1-2H3
InChI_3D	1S/C7H7ClO2S/c1-4-3-11-6(5(4)8)7(9)10-2/h3H,1-2H3
AuxInfo	1/0/N:6,7,1,2,3,4,5,11,8,9,10/rA:18nCCCCCCCOOSClHHHHHHH/rB:d1;s2;d3;s4;s2;;d5;s5s7;s1s4;s3;s1;s6;s6;s6;s7;s7;s7;/rC:-.3065,.9518,0;;1.0015,0,0;1.3133,.9518,0;2.2648,1.2595,0;-.5888,-.8082,0;3.4256,2.545,0;3.007,.5893,0;2.4741,2.2373,0;.5008,1.5426,0;1.5883,-.8097,0;-.7821,1.1061,0;-.1847,-1.1027,0;-.993,-.5138,0;-.8833,-1.2124,0;3.2717,3.0208,0;3.5794,2.0693,0;3.9013,2.6989,0;
Duplicates	ChEBI194860
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194750-0000194999/ChEBI194860.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194750-0000194999/ChEBI194860.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194750-0000194999/ChEBI194860.sdf