CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI179050 (95105)

Formula C₄H₁₀S₂

MW 122.24

InChIKey CETBSQOFQKLHHZ-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 16

Number_Heavy_Atoms 6

Number_Rings 0

Number_Bonds 15

Rotat_Bonds 3

Unbranched_Chain 6

Chiral_Centers 0

ONatoms 0

HB_Donor 0

HB_Acceptor 0

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 0

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 0

Lipinski_Violations 0

XLogP3 0

XLogP 2.45

logP 2.4076

PSA 50.6

MR 36.524

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -15.55047

PM7_Total_Energy_ev -980.41088

PM7_Electronic_Energy_ev -4058.98093

PM7_Dipole_Debye 2.4885

PM7_Point_Group C2

PM7_HOMO_Energy_ev -8.812

PM7_LUMO_Energy_ev -0.802

PM7_COSMO_Area_square_ang 163.12

PM7_COSMO_Volue_cubic_ang 156.36

PM7_Electron_Affinity_ev 0.802

PM7_Ionization_Energy_ev 8.812

PM7_Energy_Gap_ev 8.01

PM7_Global_Hardness_ev 4.005

PM7_Global_Softness_ev 0.24968789013732834

PM7_Chemical_Potential_ev -4.807

PM7_Electronigativity_ev 4.807

PM7_Back_Donation_Energy_ev -1.00125

PM7_Electrophilicity_ev 2.884800124843945

OPENEYE_Name (ethyldisulfanyl)ethane

SMILES CCSSCC

Canonical_SMILES CCSSCC

InChI 1/C4H10S2/c1-3-5-6-4-2/h3-4H2,1-2H3

InChI_3D 1S/C4H10S2/c1-3-5-6-4-2/h3-4H2,1-2H3

AuxInfo 1/0/N:1,2,3,4,5,6/E:(1,2)(3,4)(5,6)/rA:16nCCCCSSHHHHHHHHHH/rB:;s1;s2;s3;s4s5;s1;s1;s1;s2;s2;s2;s3;s3;s4;s4;/rC:;-2.5981,1.5,0;0,1,0;-1.7321,2,0;0,2,0;-.866,2.5,0;.5,0,0;0,-.5,0;-.5,0,0;-2.8481,1.933,0;-2.3481,1.067,0;-3.0311,1.25,0;-.5,1,0;.5,1,0;-1.4821,1.567,0;-1.9821,2.433,0;

Duplicates ChEBI179050

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179000-0000179249/ChEBI179050.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179000-0000179249/ChEBI179050.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179000-0000179249/ChEBI179050.sdf

Formula	C₄H₁₀S₂
MW	122.24
InChIKey	CETBSQOFQKLHHZ-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	16
Number_Heavy_Atoms	6
Number_Rings	0
Number_Bonds	15
Rotat_Bonds	3
Unbranched_Chain	6
Chiral_Centers	0
ONatoms	0
HB_Donor	0
HB_Acceptor	0
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	0
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	0
Lipinski_Violations	0
XLogP3	0
XLogP	2.45
logP	2.4076
PSA	50.6
MR	36.524
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-15.55047
PM7_Total_Energy_ev	-980.41088
PM7_Electronic_Energy_ev	-4058.98093
PM7_Dipole_Debye	2.4885
PM7_Point_Group	C2
PM7_HOMO_Energy_ev	-8.812
PM7_LUMO_Energy_ev	-0.802
PM7_COSMO_Area_square_ang	163.12
PM7_COSMO_Volue_cubic_ang	156.36
PM7_Electron_Affinity_ev	0.802
PM7_Ionization_Energy_ev	8.812
PM7_Energy_Gap_ev	8.01
PM7_Global_Hardness_ev	4.005
PM7_Global_Softness_ev	0.24968789013732834
PM7_Chemical_Potential_ev	-4.807
PM7_Electronigativity_ev	4.807
PM7_Back_Donation_Energy_ev	-1.00125
PM7_Electrophilicity_ev	2.884800124843945
OPENEYE_Name	(ethyldisulfanyl)ethane
SMILES	CCSSCC
Canonical_SMILES	CCSSCC
InChI	1/C4H10S2/c1-3-5-6-4-2/h3-4H2,1-2H3
InChI_3D	1S/C4H10S2/c1-3-5-6-4-2/h3-4H2,1-2H3
AuxInfo	1/0/N:1,2,3,4,5,6/E:(1,2)(3,4)(5,6)/rA:16nCCCCSSHHHHHHHHHH/rB:;s1;s2;s3;s4s5;s1;s1;s1;s2;s2;s2;s3;s3;s4;s4;/rC:;-2.5981,1.5,0;0,1,0;-1.7321,2,0;0,2,0;-.866,2.5,0;.5,0,0;0,-.5,0;-.5,0,0;-2.8481,1.933,0;-2.3481,1.067,0;-3.0311,1.25,0;-.5,1,0;.5,1,0;-1.4821,1.567,0;-1.9821,2.433,0;
Duplicates	ChEBI179050
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179000-0000179249/ChEBI179050.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179000-0000179249/ChEBI179050.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179000-0000179249/ChEBI179050.sdf