CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI4608 (1837)

Formula C₂H₆S₂

MW 94.19

InChIKey WQOXQRCZOLPYPM-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 10

Number_Heavy_Atoms 4

Number_Rings 0

Number_Bonds 9

Rotat_Bonds 1

Unbranched_Chain 4

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 1.65

logP 1.6274

PSA 50.6

MR 26.91

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -4.49485

PM7_Total_Energy_ev -680.44073

PM7_Electronic_Energy_ev -2202.17268

PM7_Dipole_Debye 2.27455

PM7_Point_Group C2

PM7_HOMO_Energy_ev -8.884

PM7_LUMO_Energy_ev -0.842

PM7_COSMO_Area_square_ang 125.33

PM7_COSMO_Volue_cubic_ang 115.78

PM7_Electron_Affinity_ev 0.842

PM7_Ionization_Energy_ev 8.884

PM7_Energy_Gap_ev 8.042

PM7_Global_Hardness_ev 4.021

PM7_Global_Softness_ev 0.2486943546381497

PM7_Chemical_Potential_ev -4.863

PM7_Electronigativity_ev 4.863

PM7_Back_Donation_Energy_ev -1.00525

PM7_Electrophilicity_ev 2.9406576722208406

OPENEYE_Name (methyldisulfanyl)methane

SMILES CSSC

Canonical_SMILES CSSC

InChI 1/C2H6S2/c1-3-4-2/h1-2H3

InChI_3D 1S/C2H6S2/c1-3-4-2/h1-2H3

AuxInfo 1/0/N:1,2,3,4/E:(1,2)(3,4)/rA:10nCCSSHHHHHH/rB:;s1;s2s3;s1;s1;s1;s2;s2;s2;/rC:;-.866,2.5,0;0,1,0;-.866,1.5,0;.5,0,0;0,-.5,0;-.5,0,0;-1.366,2.5,0;-.866,3,0;-.366,2.5,0;

Duplicates ChEBI4608

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000004500-0000004749/ChEBI4608.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000004500-0000004749/ChEBI4608.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000004500-0000004749/ChEBI4608.sdf

Formula	C₂H₆S₂
MW	94.19
InChIKey	WQOXQRCZOLPYPM-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	10
Number_Heavy_Atoms	4
Number_Rings	0
Number_Bonds	9
Rotat_Bonds	1
Unbranched_Chain	4
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	1.65
logP	1.6274
PSA	50.6
MR	26.91
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-4.49485
PM7_Total_Energy_ev	-680.44073
PM7_Electronic_Energy_ev	-2202.17268
PM7_Dipole_Debye	2.27455
PM7_Point_Group	C2
PM7_HOMO_Energy_ev	-8.884
PM7_LUMO_Energy_ev	-0.842
PM7_COSMO_Area_square_ang	125.33
PM7_COSMO_Volue_cubic_ang	115.78
PM7_Electron_Affinity_ev	0.842
PM7_Ionization_Energy_ev	8.884
PM7_Energy_Gap_ev	8.042
PM7_Global_Hardness_ev	4.021
PM7_Global_Softness_ev	0.2486943546381497
PM7_Chemical_Potential_ev	-4.863
PM7_Electronigativity_ev	4.863
PM7_Back_Donation_Energy_ev	-1.00525
PM7_Electrophilicity_ev	2.9406576722208406
OPENEYE_Name	(methyldisulfanyl)methane
SMILES	CSSC
Canonical_SMILES	CSSC
InChI	1/C2H6S2/c1-3-4-2/h1-2H3
InChI_3D	1S/C2H6S2/c1-3-4-2/h1-2H3
AuxInfo	1/0/N:1,2,3,4/E:(1,2)(3,4)/rA:10nCCSSHHHHHH/rB:;s1;s2s3;s1;s1;s1;s2;s2;s2;/rC:;-.866,2.5,0;0,1,0;-.866,1.5,0;.5,0,0;0,-.5,0;-.5,0,0;-1.366,2.5,0;-.866,3,0;-.366,2.5,0;
Duplicates	ChEBI4608
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000004500-0000004749/ChEBI4608.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000004500-0000004749/ChEBI4608.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000004500-0000004749/ChEBI4608.sdf