CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI185433 (100062)

Formula C₄H₄S₂

MW 116.2

InChIKey SWEDAZLCYJDAGW-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 10

Number_Heavy_Atoms 6

Number_Rings 1

Number_Bonds 10

Rotat_Bonds 1

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 0

HB_Donor 0

HB_Acceptor 0

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 0

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 0

Lipinski_Violations 0

XLogP3 0

XLogP 2.34

logP 2.0368

PSA 67.04

MR 31.571

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 32.29758

PM7_Total_Energy_ev -898.37829

PM7_Electronic_Energy_ev -3311.52773

PM7_Dipole_Debye 1.41651

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -8.623

PM7_LUMO_Energy_ev -0.731

PM7_COSMO_Area_square_ang 136.25

PM7_COSMO_Volue_cubic_ang 129.7

PM7_Electron_Affinity_ev 0.731

PM7_Ionization_Energy_ev 8.623

PM7_Energy_Gap_ev 7.892

PM7_Global_Hardness_ev 3.946

PM7_Global_Softness_ev 0.25342118601115055

PM7_Chemical_Potential_ev -4.677

PM7_Electronigativity_ev 4.677

PM7_Back_Donation_Energy_ev -0.9865

PM7_Electrophilicity_ev 2.7717091991890523

OPENEYE_Name thiophene-2-thiol

SMILES c1cc(sc1)S

Canonical_SMILES Sc1cccs1

InChI 1/C4H4S2/c5-4-2-1-3-6-4/h1-3,5H

InChI_3D 1S/C4H4S2/c5-4-2-1-3-6-4/h1-3,5H

AuxInfo 1/0/N:1,2,3,4,6,5/rA:10nCCCCSSHHHH/rB:s1;d1;d2;s3s4;s4;s1;s2;s3;s6;/rC:;1.0015,0,0;-.3065,.9518,0;1.3133,.9518,0;.5008,1.5426,0;2.2648,1.2595,0;-.2944,-.4041,0;1.2949,-.4049,0;-.7821,1.1061,0;2.3694,1.7484,0;

Duplicates ChEBI185433

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185250-0000185499/ChEBI185433.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185250-0000185499/ChEBI185433.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185250-0000185499/ChEBI185433.sdf

Formula	C₄H₄S₂
MW	116.2
InChIKey	SWEDAZLCYJDAGW-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	10
Number_Heavy_Atoms	6
Number_Rings	1
Number_Bonds	10
Rotat_Bonds	1
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	0
HB_Donor	0
HB_Acceptor	0
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	0
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	0
Lipinski_Violations	0
XLogP3	0
XLogP	2.34
logP	2.0368
PSA	67.04
MR	31.571
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	32.29758
PM7_Total_Energy_ev	-898.37829
PM7_Electronic_Energy_ev	-3311.52773
PM7_Dipole_Debye	1.41651
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-8.623
PM7_LUMO_Energy_ev	-0.731
PM7_COSMO_Area_square_ang	136.25
PM7_COSMO_Volue_cubic_ang	129.7
PM7_Electron_Affinity_ev	0.731
PM7_Ionization_Energy_ev	8.623
PM7_Energy_Gap_ev	7.892
PM7_Global_Hardness_ev	3.946
PM7_Global_Softness_ev	0.25342118601115055
PM7_Chemical_Potential_ev	-4.677
PM7_Electronigativity_ev	4.677
PM7_Back_Donation_Energy_ev	-0.9865
PM7_Electrophilicity_ev	2.7717091991890523
OPENEYE_Name	thiophene-2-thiol
SMILES	c1cc(sc1)S
Canonical_SMILES	Sc1cccs1
InChI	1/C4H4S2/c5-4-2-1-3-6-4/h1-3,5H
InChI_3D	1S/C4H4S2/c5-4-2-1-3-6-4/h1-3,5H
AuxInfo	1/0/N:1,2,3,4,6,5/rA:10nCCCCSSHHHH/rB:s1;d1;d2;s3s4;s4;s1;s2;s3;s6;/rC:;1.0015,0,0;-.3065,.9518,0;1.3133,.9518,0;.5008,1.5426,0;2.2648,1.2595,0;-.2944,-.4041,0;1.2949,-.4049,0;-.7821,1.1061,0;2.3694,1.7484,0;
Duplicates	ChEBI185433
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185250-0000185499/ChEBI185433.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185250-0000185499/ChEBI185433.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185250-0000185499/ChEBI185433.sdf