CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI179841 (95770)

Formula C₆H₆OS

MW 126.17

InChIKey WYJOVVXUZNRJQY-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 14

Number_Heavy_Atoms 8

Number_Rings 1

Number_Bonds 14

Rotat_Bonds 1

Unbranched_Chain 1

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 1.46

logP 1.9507

PSA 45.31

MR 34.5135

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -13.05536

PM7_Total_Energy_ev -1289.65044

PM7_Electronic_Energy_ev -5386.85424

PM7_Dipole_Debye 3.29637

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -9.294

PM7_LUMO_Energy_ev -1.065

PM7_COSMO_Area_square_ang 153.08

PM7_COSMO_Volue_cubic_ang 148.99

PM7_Electron_Affinity_ev 1.065

PM7_Ionization_Energy_ev 9.294

PM7_Energy_Gap_ev 8.229

PM7_Global_Hardness_ev 4.1145

PM7_Global_Softness_ev 0.24304289707133309

PM7_Chemical_Potential_ev -5.1795

PM7_Electronigativity_ev 5.1795

PM7_Back_Donation_Energy_ev -1.028625

PM7_Electrophilicity_ev 3.2600826649653665

OPENEYE_Name 1-(2-thienyl)ethanone

SMILES c1cc(sc1)C(=O)C

Canonical_SMILES CC(=O)c1cccs1

InChI 1/C6H6OS/c1-5(7)6-3-2-4-8-6/h2-4H,1H3

InChI_3D 1S/C6H6OS/c1-5(7)6-3-2-4-8-6/h2-4H,1H3

AuxInfo 1/0/N:6,1,2,3,5,4,7,8/rA:14nCCCCCCOSHHHHHH/rB:s1;d1;d2;s4;s5;d5;s3s4;s1;s2;s3;s6;s6;s6;/rC:;1.0015,0,0;-.3065,.9518,0;1.3133,.9518,0;2.2648,1.2595,0;2.4741,2.2373,0;3.007,.5893,0;.5008,1.5426,0;-.2944,-.4041,0;1.2949,-.4049,0;-.7821,1.1061,0;1.9851,2.342,0;2.963,2.1327,0;2.5787,2.7263,0;

Duplicates ChEBI179841

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179750-0000179999/ChEBI179841.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179750-0000179999/ChEBI179841.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179750-0000179999/ChEBI179841.sdf

Formula	C₆H₆OS
MW	126.17
InChIKey	WYJOVVXUZNRJQY-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	14
Number_Heavy_Atoms	8
Number_Rings	1
Number_Bonds	14
Rotat_Bonds	1
Unbranched_Chain	1
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	1.46
logP	1.9507
PSA	45.31
MR	34.5135
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-13.05536
PM7_Total_Energy_ev	-1289.65044
PM7_Electronic_Energy_ev	-5386.85424
PM7_Dipole_Debye	3.29637
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-9.294
PM7_LUMO_Energy_ev	-1.065
PM7_COSMO_Area_square_ang	153.08
PM7_COSMO_Volue_cubic_ang	148.99
PM7_Electron_Affinity_ev	1.065
PM7_Ionization_Energy_ev	9.294
PM7_Energy_Gap_ev	8.229
PM7_Global_Hardness_ev	4.1145
PM7_Global_Softness_ev	0.24304289707133309
PM7_Chemical_Potential_ev	-5.1795
PM7_Electronigativity_ev	5.1795
PM7_Back_Donation_Energy_ev	-1.028625
PM7_Electrophilicity_ev	3.2600826649653665
OPENEYE_Name	1-(2-thienyl)ethanone
SMILES	c1cc(sc1)C(=O)C
Canonical_SMILES	CC(=O)c1cccs1
InChI	1/C6H6OS/c1-5(7)6-3-2-4-8-6/h2-4H,1H3
InChI_3D	1S/C6H6OS/c1-5(7)6-3-2-4-8-6/h2-4H,1H3
AuxInfo	1/0/N:6,1,2,3,5,4,7,8/rA:14nCCCCCCOSHHHHHH/rB:s1;d1;d2;s4;s5;d5;s3s4;s1;s2;s3;s6;s6;s6;/rC:;1.0015,0,0;-.3065,.9518,0;1.3133,.9518,0;2.2648,1.2595,0;2.4741,2.2373,0;3.007,.5893,0;.5008,1.5426,0;-.2944,-.4041,0;1.2949,-.4049,0;-.7821,1.1061,0;1.9851,2.342,0;2.963,2.1327,0;2.5787,2.7263,0;
Duplicates	ChEBI179841
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179750-0000179999/ChEBI179841.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179750-0000179999/ChEBI179841.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179750-0000179999/ChEBI179841.sdf