CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI179052 (95107)

Formula C₄H₁₀S₂

MW 122.24

InChIKey UJTDKNZVLGVLFT-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 1.39

logP 1.7124

PSA 50.6

MR 36.524

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -7.82246

PM7_Total_Energy_ev -980.06347

PM7_Electronic_Energy_ev -4153.21131

PM7_Dipole_Debye 2.74948

PM7_Point_Group C2

PM7_HOMO_Energy_ev -8.528

PM7_LUMO_Energy_ev -0.004

PM7_COSMO_Area_square_ang 161.12

PM7_COSMO_Volue_cubic_ang 159.26

PM7_Electron_Affinity_ev 0.004

PM7_Ionization_Energy_ev 8.528

PM7_Energy_Gap_ev 8.524

PM7_Global_Hardness_ev 4.262

PM7_Global_Softness_ev 0.2346316283435007

PM7_Chemical_Potential_ev -4.266

PM7_Electronigativity_ev 4.266

PM7_Back_Donation_Energy_ev -1.0655

PM7_Electrophilicity_ev 2.1350018770530266

OPENEYE_Name 1,2-bis(methylsulfanyl)ethane

SMILES CSCCSC

Canonical_SMILES CSCCSC

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

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

AuxInfo 1/0/N:1,2,3,4,5,6/E:(1,2)(3,4)(5,6)/rA:16nCCCCSSHHHHHHHHHH/rB:;;s3;s1s3;s2s4;s1;s1;s1;s2;s2;s2;s3;s3;s4;s4;/rC:;-2,3,0;0,2,0;0,3,0;0,1,0;-1,3,0;.5,0,0;0,-.5,0;-.5,0,0;-2,2.5,0;-2,3.5,0;-2.5,3,0;.5,2,0;-.5,2,0;.5,3,0;0,3.5,0;

Duplicates ChEBI179052

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179000-0000179249/ChEBI179052.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179000-0000179249/ChEBI179052.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179000-0000179249/ChEBI179052.sdf

Formula	C₄H₁₀S₂
MW	122.24
InChIKey	UJTDKNZVLGVLFT-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	1.39
logP	1.7124
PSA	50.6
MR	36.524
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-7.82246
PM7_Total_Energy_ev	-980.06347
PM7_Electronic_Energy_ev	-4153.21131
PM7_Dipole_Debye	2.74948
PM7_Point_Group	C2
PM7_HOMO_Energy_ev	-8.528
PM7_LUMO_Energy_ev	-0.004
PM7_COSMO_Area_square_ang	161.12
PM7_COSMO_Volue_cubic_ang	159.26
PM7_Electron_Affinity_ev	0.004
PM7_Ionization_Energy_ev	8.528
PM7_Energy_Gap_ev	8.524
PM7_Global_Hardness_ev	4.262
PM7_Global_Softness_ev	0.2346316283435007
PM7_Chemical_Potential_ev	-4.266
PM7_Electronigativity_ev	4.266
PM7_Back_Donation_Energy_ev	-1.0655
PM7_Electrophilicity_ev	2.1350018770530266
OPENEYE_Name	1,2-bis(methylsulfanyl)ethane
SMILES	CSCCSC
Canonical_SMILES	CSCCSC
InChI	1/C4H10S2/c1-5-3-4-6-2/h3-4H2,1-2H3
InChI_3D	1S/C4H10S2/c1-5-3-4-6-2/h3-4H2,1-2H3
AuxInfo	1/0/N:1,2,3,4,5,6/E:(1,2)(3,4)(5,6)/rA:16nCCCCSSHHHHHHHHHH/rB:;;s3;s1s3;s2s4;s1;s1;s1;s2;s2;s2;s3;s3;s4;s4;/rC:;-2,3,0;0,2,0;0,3,0;0,1,0;-1,3,0;.5,0,0;0,-.5,0;-.5,0,0;-2,2.5,0;-2,3.5,0;-2.5,3,0;.5,2,0;-.5,2,0;.5,3,0;0,3.5,0;
Duplicates	ChEBI179052
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179000-0000179249/ChEBI179052.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179000-0000179249/ChEBI179052.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179000-0000179249/ChEBI179052.sdf