CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI194869 (108057)

Formula C₆H₆O₃S

MW 158.17

InChIKey KEYPLCJVNVJJQK-QDQILVOLNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 16

Number_Heavy_Atoms 10

Number_Rings 1

Number_Bonds 16

Rotat_Bonds 3

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 3

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 0.52

logP 1.4549

PSA 74.77

MR 37.7703

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -89.95922

PM7_Total_Energy_ev -1879.97787

PM7_Electronic_Energy_ev -8381.26186

PM7_Dipole_Debye 3.10686

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -8.936

PM7_LUMO_Energy_ev -0.994

PM7_COSMO_Area_square_ang 173.17

PM7_COSMO_Volue_cubic_ang 171.06

PM7_Electron_Affinity_ev 0.994

PM7_Ionization_Energy_ev 8.936

PM7_Energy_Gap_ev 7.942

PM7_Global_Hardness_ev 3.971

PM7_Global_Softness_ev 0.2518257365902795

PM7_Chemical_Potential_ev -4.965

PM7_Electronigativity_ev 4.965

PM7_Back_Donation_Energy_ev -0.99275

PM7_Electrophilicity_ev 3.103906446738857

OPENEYE_Name 4-methoxythiophene-3-carboxylic acid

SMILES c1c(c(cs1)OC)C(=O)O

Canonical_SMILES COc1cscc1C(=O)O

InChI 1/C6H6O3S/c1-9-5-3-10-2-4(5)6(7)8/h2-3H,1H3,(H,7,8)/f/h7H

InChI_3D 1S/C6H6O3S/c1-9-5-3-10-2-4(5)6(7)8/h2-3H,1H3,(H,7,8)

AuxInfo 1/1/N:6,1,2,3,4,5,7,8,9,10/E:(7,8)/F:6,1,2,3,4,5,8,7,9,10/rA:16nCCCCCCOOOSHHHHHH/rB:;d1;d2s3;s3;;d5;s5;s4s6;s1s2;s1;s2;s6;s6;s6;s8;/rC:-.3065,.9518,0;1.3133,.9518,0;;1.0015,0,0;-.5888,-.8082,0;2.583,-.7064,0;-1.5832,-.7024,0;-.1833,-1.7223,0;1.5883,-.8097,0;.5008,1.5426,0;-.7821,1.1061,0;1.789,1.1056,0;2.5313,-.2091,0;2.6346,-1.2037,0;3.0803,-.6547,0;-.4777,-2.1264,0;

Duplicates ChEBI194869

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194750-0000194999/ChEBI194869.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194750-0000194999/ChEBI194869.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194750-0000194999/ChEBI194869.sdf

Formula	C₆H₆O₃S
MW	158.17
InChIKey	KEYPLCJVNVJJQK-QDQILVOLNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	16
Number_Heavy_Atoms	10
Number_Rings	1
Number_Bonds	16
Rotat_Bonds	3
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	3
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	0.52
logP	1.4549
PSA	74.77
MR	37.7703
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-89.95922
PM7_Total_Energy_ev	-1879.97787
PM7_Electronic_Energy_ev	-8381.26186
PM7_Dipole_Debye	3.10686
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-8.936
PM7_LUMO_Energy_ev	-0.994
PM7_COSMO_Area_square_ang	173.17
PM7_COSMO_Volue_cubic_ang	171.06
PM7_Electron_Affinity_ev	0.994
PM7_Ionization_Energy_ev	8.936
PM7_Energy_Gap_ev	7.942
PM7_Global_Hardness_ev	3.971
PM7_Global_Softness_ev	0.2518257365902795
PM7_Chemical_Potential_ev	-4.965
PM7_Electronigativity_ev	4.965
PM7_Back_Donation_Energy_ev	-0.99275
PM7_Electrophilicity_ev	3.103906446738857
OPENEYE_Name	4-methoxythiophene-3-carboxylic acid
SMILES	c1c(c(cs1)OC)C(=O)O
Canonical_SMILES	COc1cscc1C(=O)O
InChI	1/C6H6O3S/c1-9-5-3-10-2-4(5)6(7)8/h2-3H,1H3,(H,7,8)/f/h7H
InChI_3D	1S/C6H6O3S/c1-9-5-3-10-2-4(5)6(7)8/h2-3H,1H3,(H,7,8)
AuxInfo	1/1/N:6,1,2,3,4,5,7,8,9,10/E:(7,8)/F:6,1,2,3,4,5,8,7,9,10/rA:16nCCCCCCOOOSHHHHHH/rB:;d1;d2s3;s3;;d5;s5;s4s6;s1s2;s1;s2;s6;s6;s6;s8;/rC:-.3065,.9518,0;1.3133,.9518,0;;1.0015,0,0;-.5888,-.8082,0;2.583,-.7064,0;-1.5832,-.7024,0;-.1833,-1.7223,0;1.5883,-.8097,0;.5008,1.5426,0;-.7821,1.1061,0;1.789,1.1056,0;2.5313,-.2091,0;2.6346,-1.2037,0;3.0803,-.6547,0;-.4777,-2.1264,0;
Duplicates	ChEBI194869
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194750-0000194999/ChEBI194869.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194750-0000194999/ChEBI194869.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194750-0000194999/ChEBI194869.sdf