CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI194847 (108032)

Formula C₆H₆O₂S

MW 142.17

InChIKey VCNGNQLPFHVODE-QDQILVOLNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 15

Number_Heavy_Atoms 9

Number_Rings 1

Number_Bonds 15

Rotat_Bonds 2

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 2

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 2

Lipinski_Violations 0

XLogP3 0

XLogP 0.84

logP 1.7547

PSA 65.54

MR 36.2443

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -67.13297

PM7_Total_Energy_ev -1585.5003

PM7_Electronic_Energy_ev -6726.10314

PM7_Dipole_Debye 3.17547

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -9.36

PM7_LUMO_Energy_ev -1.077

PM7_COSMO_Area_square_ang 163.29

PM7_COSMO_Volue_cubic_ang 159.21

PM7_Electron_Affinity_ev 1.077

PM7_Ionization_Energy_ev 9.36

PM7_Energy_Gap_ev 8.283

PM7_Global_Hardness_ev 4.1415

PM7_Global_Softness_ev 0.2414584087890861

PM7_Chemical_Potential_ev -5.2185

PM7_Electronigativity_ev 5.2185

PM7_Back_Donation_Energy_ev -1.035375

PM7_Electrophilicity_ev 3.2877873053241577

OPENEYE_Name 5-methylthiophene-2-carboxylic acid

SMILES c1cc(sc1C(=O)O)C

Canonical_SMILES Cc1ccc(s1)C(=O)O

InChI 1/C6H6O2S/c1-4-2-3-5(9-4)6(7)8/h2-3H,1H3,(H,7,8)/f/h7H

InChI_3D 1S/C6H6O2S/c1-4-2-3-5(9-4)6(7)8/h2-3H,1H3,(H,7,8)

AuxInfo 1/1/N:6,2,1,4,3,5,7,8,9/E:(7,8)/F:6,2,1,4,3,5,8,7,9/rA:15nCCCCCCOOSHHHHHH/rB:s1;d1;d2;s3;s4;d5;s5;s3s4;s1;s2;s6;s6;s6;s8;/rC:;1.0015,0,0;-.3065,.9518,0;1.3133,.9518,0;-1.2577,1.2604,0;2.2648,1.2595,0;-1.466,2.2385,0;-2.0006,.591,0;.5008,1.5426,0;-.2944,-.4041,0;1.2949,-.4049,0;2.4186,.7837,0;2.1109,1.7352,0;2.7405,1.4133,0;-2.4761,.7453,0;

Duplicates ChEBI194847

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194750-0000194999/ChEBI194847.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194750-0000194999/ChEBI194847.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194750-0000194999/ChEBI194847.sdf

Formula	C₆H₆O₂S
MW	142.17
InChIKey	VCNGNQLPFHVODE-QDQILVOLNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	15
Number_Heavy_Atoms	9
Number_Rings	1
Number_Bonds	15
Rotat_Bonds	2
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	2
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	2
Lipinski_Violations	0
XLogP3	0
XLogP	0.84
logP	1.7547
PSA	65.54
MR	36.2443
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-67.13297
PM7_Total_Energy_ev	-1585.5003
PM7_Electronic_Energy_ev	-6726.10314
PM7_Dipole_Debye	3.17547
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-9.36
PM7_LUMO_Energy_ev	-1.077
PM7_COSMO_Area_square_ang	163.29
PM7_COSMO_Volue_cubic_ang	159.21
PM7_Electron_Affinity_ev	1.077
PM7_Ionization_Energy_ev	9.36
PM7_Energy_Gap_ev	8.283
PM7_Global_Hardness_ev	4.1415
PM7_Global_Softness_ev	0.2414584087890861
PM7_Chemical_Potential_ev	-5.2185
PM7_Electronigativity_ev	5.2185
PM7_Back_Donation_Energy_ev	-1.035375
PM7_Electrophilicity_ev	3.2877873053241577
OPENEYE_Name	5-methylthiophene-2-carboxylic acid
SMILES	c1cc(sc1C(=O)O)C
Canonical_SMILES	Cc1ccc(s1)C(=O)O
InChI	1/C6H6O2S/c1-4-2-3-5(9-4)6(7)8/h2-3H,1H3,(H,7,8)/f/h7H
InChI_3D	1S/C6H6O2S/c1-4-2-3-5(9-4)6(7)8/h2-3H,1H3,(H,7,8)
AuxInfo	1/1/N:6,2,1,4,3,5,7,8,9/E:(7,8)/F:6,2,1,4,3,5,8,7,9/rA:15nCCCCCCOOSHHHHHH/rB:s1;d1;d2;s3;s4;d5;s5;s3s4;s1;s2;s6;s6;s6;s8;/rC:;1.0015,0,0;-.3065,.9518,0;1.3133,.9518,0;-1.2577,1.2604,0;2.2648,1.2595,0;-1.466,2.2385,0;-2.0006,.591,0;.5008,1.5426,0;-.2944,-.4041,0;1.2949,-.4049,0;2.4186,.7837,0;2.1109,1.7352,0;2.7405,1.4133,0;-2.4761,.7453,0;
Duplicates	ChEBI194847
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194750-0000194999/ChEBI194847.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194750-0000194999/ChEBI194847.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194750-0000194999/ChEBI194847.sdf