CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI184720_t0 (99418)

Formula C₅H₆OS₂

MW 146.22

InChIKey PQKQGARVVUSJKY-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 1

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 1

Lipinski_Violations 0

XLogP3 0

XLogP 1.28

logP 1.4636

PSA 81.17

MR 39.281

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -26.18241

PM7_Total_Energy_ev -1344.15358

PM7_Electronic_Energy_ev -5726.0889

PM7_Dipole_Debye 2.40439

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -8.408

PM7_LUMO_Energy_ev -0.958

PM7_COSMO_Area_square_ang 161.45

PM7_COSMO_Volue_cubic_ang 161.17

PM7_Electron_Affinity_ev 0.958

PM7_Ionization_Energy_ev 8.408

PM7_Energy_Gap_ev 7.45

PM7_Global_Hardness_ev 3.725

PM7_Global_Softness_ev 0.2684563758389262

PM7_Chemical_Potential_ev -4.683

PM7_Electronigativity_ev 4.683

PM7_Back_Donation_Energy_ev -0.93125

PM7_Electrophilicity_ev 2.943689798657718

OPENEYE_Name 5-methyl-4-sulfanyl-thiophen-3-one

SMILES C1(=C(SCC1=O)C)S

Canonical_SMILES O=C1CSC(=C1S)C

InChI 1/C5H6OS2/c1-3-5(7)4(6)2-8-3/h7H,2H2,1H3

InChI_3D 1S/C5H6OS2/c1-3-5(7)4(6)2-8-3/h7H,2H2,1H3

AuxInfo 1/0/N:5,4,2,3,1,6,8,7/rA:14nCCCCCOSSHHHHHH/rB:d1;s1;s3;s2;d3;s2s4;s1;s4;s4;s5;s5;s5;s8;/rC:;-.3065,.9518,0;1.0015,0,0;1.3133,.9518,0;-1.2577,1.2604,0;1.5883,-.8097,0;.5008,1.5426,0;-.5888,-.8082,0;1.5638,1.3845,0;1.7697,.7476,0;-1.412,.7848,0;-1.1034,1.736,0;-1.7333,1.4147,0;-.3861,-1.2653,0;

Duplicates ChEBI184720_t0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184500-0000184749/ChEBI184720_t0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184500-0000184749/ChEBI184720_t0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184500-0000184749/ChEBI184720_t0.sdf

Formula	C₅H₆OS₂
MW	146.22
InChIKey	PQKQGARVVUSJKY-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	1
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	1
Lipinski_Violations	0
XLogP3	0
XLogP	1.28
logP	1.4636
PSA	81.17
MR	39.281
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-26.18241
PM7_Total_Energy_ev	-1344.15358
PM7_Electronic_Energy_ev	-5726.0889
PM7_Dipole_Debye	2.40439
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-8.408
PM7_LUMO_Energy_ev	-0.958
PM7_COSMO_Area_square_ang	161.45
PM7_COSMO_Volue_cubic_ang	161.17
PM7_Electron_Affinity_ev	0.958
PM7_Ionization_Energy_ev	8.408
PM7_Energy_Gap_ev	7.45
PM7_Global_Hardness_ev	3.725
PM7_Global_Softness_ev	0.2684563758389262
PM7_Chemical_Potential_ev	-4.683
PM7_Electronigativity_ev	4.683
PM7_Back_Donation_Energy_ev	-0.93125
PM7_Electrophilicity_ev	2.943689798657718
OPENEYE_Name	5-methyl-4-sulfanyl-thiophen-3-one
SMILES	C1(=C(SCC1=O)C)S
Canonical_SMILES	O=C1CSC(=C1S)C
InChI	1/C5H6OS2/c1-3-5(7)4(6)2-8-3/h7H,2H2,1H3
InChI_3D	1S/C5H6OS2/c1-3-5(7)4(6)2-8-3/h7H,2H2,1H3
AuxInfo	1/0/N:5,4,2,3,1,6,8,7/rA:14nCCCCCOSSHHHHHH/rB:d1;s1;s3;s2;d3;s2s4;s1;s4;s4;s5;s5;s5;s8;/rC:;-.3065,.9518,0;1.0015,0,0;1.3133,.9518,0;-1.2577,1.2604,0;1.5883,-.8097,0;.5008,1.5426,0;-.5888,-.8082,0;1.5638,1.3845,0;1.7697,.7476,0;-1.412,.7848,0;-1.1034,1.736,0;-1.7333,1.4147,0;-.3861,-1.2653,0;
Duplicates	ChEBI184720_t0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184500-0000184749/ChEBI184720_t0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184500-0000184749/ChEBI184720_t0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184500-0000184749/ChEBI184720_t0.sdf