CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI179840 (95769)

Formula C₆H₆OS

MW 126.17

InChIKey RNIDWJDZNNVFDY-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 1.52

logP 1.9507

PSA 45.31

MR 34.5135

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -11.35359

PM7_Total_Energy_ev -1289.5744

PM7_Electronic_Energy_ev -5394.51715

PM7_Dipole_Debye 3.25134

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -9.414

PM7_LUMO_Energy_ev -0.85

PM7_COSMO_Area_square_ang 154.49

PM7_COSMO_Volue_cubic_ang 150.71

PM7_Electron_Affinity_ev 0.85

PM7_Ionization_Energy_ev 9.414

PM7_Energy_Gap_ev 8.564

PM7_Global_Hardness_ev 4.282

PM7_Global_Softness_ev 0.23353573096683794

PM7_Chemical_Potential_ev -5.132

PM7_Electronigativity_ev 5.132

PM7_Back_Donation_Energy_ev -1.0705

PM7_Electrophilicity_ev 3.07536478281177

OPENEYE_Name 1-(3-thienyl)ethanone

SMILES c1cscc1C(=O)C

Canonical_SMILES CC(=O)c1cscc1

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

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

AuxInfo 1/0/N:6,1,2,3,5,4,7,8/rA:14nCCCCCCOSHHHHHH/rB:d1;;s1d3;s4;s5;d5;s2s3;s1;s2;s3;s6;s6;s6;/rC:;-.3065,.9518,0;1.3133,.9518,0;1.0015,0,0;1.5883,-.8097,0;2.583,-.7064,0;1.1805,-1.7228,0;.5008,1.5426,0;-.2944,-.4041,0;-.7821,1.1061,0;1.789,1.1056,0;2.5313,-.2091,0;2.6346,-1.2037,0;3.0803,-.6547,0;

Duplicates ChEBI179840

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179750-0000179999/ChEBI179840.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179750-0000179999/ChEBI179840.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179750-0000179999/ChEBI179840.sdf

Formula	C₆H₆OS
MW	126.17
InChIKey	RNIDWJDZNNVFDY-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	1.52
logP	1.9507
PSA	45.31
MR	34.5135
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-11.35359
PM7_Total_Energy_ev	-1289.5744
PM7_Electronic_Energy_ev	-5394.51715
PM7_Dipole_Debye	3.25134
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-9.414
PM7_LUMO_Energy_ev	-0.85
PM7_COSMO_Area_square_ang	154.49
PM7_COSMO_Volue_cubic_ang	150.71
PM7_Electron_Affinity_ev	0.85
PM7_Ionization_Energy_ev	9.414
PM7_Energy_Gap_ev	8.564
PM7_Global_Hardness_ev	4.282
PM7_Global_Softness_ev	0.23353573096683794
PM7_Chemical_Potential_ev	-5.132
PM7_Electronigativity_ev	5.132
PM7_Back_Donation_Energy_ev	-1.0705
PM7_Electrophilicity_ev	3.07536478281177
OPENEYE_Name	1-(3-thienyl)ethanone
SMILES	c1cscc1C(=O)C
Canonical_SMILES	CC(=O)c1cscc1
InChI	1/C6H6OS/c1-5(7)6-2-3-8-4-6/h2-4H,1H3
InChI_3D	1S/C6H6OS/c1-5(7)6-2-3-8-4-6/h2-4H,1H3
AuxInfo	1/0/N:6,1,2,3,5,4,7,8/rA:14nCCCCCCOSHHHHHH/rB:d1;;s1d3;s4;s5;d5;s2s3;s1;s2;s3;s6;s6;s6;/rC:;-.3065,.9518,0;1.3133,.9518,0;1.0015,0,0;1.5883,-.8097,0;2.583,-.7064,0;1.1805,-1.7228,0;.5008,1.5426,0;-.2944,-.4041,0;-.7821,1.1061,0;1.789,1.1056,0;2.5313,-.2091,0;2.6346,-1.2037,0;3.0803,-.6547,0;
Duplicates	ChEBI179840
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179750-0000179999/ChEBI179840.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179750-0000179999/ChEBI179840.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179750-0000179999/ChEBI179840.sdf