CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI45807 (13561)

Formula C₆H₆O₂S

MW 142.17

InChIKey SMJRBWINMFUUDS-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 3

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 0.69

logP 1.3752

PSA 65.54

MR 35.8638

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -62.35692

PM7_Total_Energy_ev -1585.28889

PM7_Electronic_Energy_ev -6745.53728

PM7_Dipole_Debye 1.64253

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.172

PM7_LUMO_Energy_ev -0.551

PM7_COSMO_Area_square_ang 163.34

PM7_COSMO_Volue_cubic_ang 161.23

PM7_Electron_Affinity_ev 0.551

PM7_Ionization_Energy_ev 9.172

PM7_Energy_Gap_ev 8.621

PM7_Global_Hardness_ev 4.3105

PM7_Global_Softness_ev 0.23199164830066119

PM7_Chemical_Potential_ev -4.8615

PM7_Electronigativity_ev 4.8615

PM7_Back_Donation_Energy_ev -1.077625

PM7_Electrophilicity_ev 2.7414664482078646

OPENEYE_Name 2-(2-thienyl)acetic acid

SMILES c1cc(sc1)CC(=O)O

Canonical_SMILES OC(=O)Cc1cccs1

InChI 1/C6H6O2S/c7-6(8)4-5-2-1-3-9-5/h1-3H,4H2,(H,7,8)/f/h7H

InChI_3D 1S/C6H6O2S/c7-6(8)4-5-2-1-3-9-5/h1-3H,4H2,(H,7,8)

AuxInfo 1/1/N:1,2,3,6,4,5,7,8,9/E:(7,8)/F:1,2,3,6,4,5,8,7,9/rA:15nCCCCCCOOSHHHHHH/rB:s1;d1;d2;;s4s5;d5;s5;s3s4;s1;s2;s3;s6;s6;s8;/rC:;1.0015,0,0;-.3065,.9518,0;1.3133,.9518,0;3.2163,1.5672,0;2.2648,1.2595,0;3.9585,.897,0;3.4256,2.545,0;.5008,1.5426,0;-.2944,-.4041,0;1.2949,-.4049,0;-.7821,1.1061,0;2.1109,1.7352,0;2.4186,.7837,0;3.9013,2.6989,0;

Duplicates ChEBI45807

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000045750-0000045999/ChEBI45807.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000045750-0000045999/ChEBI45807.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000045750-0000045999/ChEBI45807.sdf

Formula	C₆H₆O₂S
MW	142.17
InChIKey	SMJRBWINMFUUDS-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	3
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	0.69
logP	1.3752
PSA	65.54
MR	35.8638
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-62.35692
PM7_Total_Energy_ev	-1585.28889
PM7_Electronic_Energy_ev	-6745.53728
PM7_Dipole_Debye	1.64253
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.172
PM7_LUMO_Energy_ev	-0.551
PM7_COSMO_Area_square_ang	163.34
PM7_COSMO_Volue_cubic_ang	161.23
PM7_Electron_Affinity_ev	0.551
PM7_Ionization_Energy_ev	9.172
PM7_Energy_Gap_ev	8.621
PM7_Global_Hardness_ev	4.3105
PM7_Global_Softness_ev	0.23199164830066119
PM7_Chemical_Potential_ev	-4.8615
PM7_Electronigativity_ev	4.8615
PM7_Back_Donation_Energy_ev	-1.077625
PM7_Electrophilicity_ev	2.7414664482078646
OPENEYE_Name	2-(2-thienyl)acetic acid
SMILES	c1cc(sc1)CC(=O)O
Canonical_SMILES	OC(=O)Cc1cccs1
InChI	1/C6H6O2S/c7-6(8)4-5-2-1-3-9-5/h1-3H,4H2,(H,7,8)/f/h7H
InChI_3D	1S/C6H6O2S/c7-6(8)4-5-2-1-3-9-5/h1-3H,4H2,(H,7,8)
AuxInfo	1/1/N:1,2,3,6,4,5,7,8,9/E:(7,8)/F:1,2,3,6,4,5,8,7,9/rA:15nCCCCCCOOSHHHHHH/rB:s1;d1;d2;;s4s5;d5;s5;s3s4;s1;s2;s3;s6;s6;s8;/rC:;1.0015,0,0;-.3065,.9518,0;1.3133,.9518,0;3.2163,1.5672,0;2.2648,1.2595,0;3.9585,.897,0;3.4256,2.545,0;.5008,1.5426,0;-.2944,-.4041,0;1.2949,-.4049,0;-.7821,1.1061,0;2.1109,1.7352,0;2.4186,.7837,0;3.9013,2.6989,0;
Duplicates	ChEBI45807
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000045750-0000045999/ChEBI45807.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000045750-0000045999/ChEBI45807.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000045750-0000045999/ChEBI45807.sdf