CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI179053_s0 (95108)

Formula C₄H₁₀S₂

MW 122.24

InChIKey TWWSEEHCVDRRRI-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 1

Chiral_Centers 2

ONatoms 0

HB_Donor 0

HB_Acceptor 0

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 0

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 0

Lipinski_Violations 0

XLogP3 0

XLogP 1.88

logP 1.623

PSA 77.6

MR 37.2

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -12.71417

PM7_Total_Energy_ev -980.28043

PM7_Electronic_Energy_ev -4317.17923

PM7_Dipole_Debye 3.14527

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.782

PM7_LUMO_Energy_ev -0.284

PM7_COSMO_Area_square_ang 156.92

PM7_COSMO_Volue_cubic_ang 160.46

PM7_Electron_Affinity_ev 0.284

PM7_Ionization_Energy_ev 8.782

PM7_Energy_Gap_ev 8.498

PM7_Global_Hardness_ev 4.249

PM7_Global_Softness_ev 0.2353494939985879

PM7_Chemical_Potential_ev -4.533

PM7_Electronigativity_ev 4.533

PM7_Back_Donation_Energy_ev -1.06225

PM7_Electrophilicity_ev 2.417991174393975

OPENEYE_Name (2~{R},3~{S})-butane-2,3-dithiol

SMILES CC(C(C)S)S

Canonical_SMILES C[C@H]([C@@H](S)C)S

InChI 1/C4H10S2/c1-3(5)4(2)6/h3-6H,1-2H3

InChI_3D 1S/C4H10S2/c1-3(5)4(2)6/h3-6H,1-2H3/t3-,4+

AuxInfo 1/0/N:1,2,3,4,5,6/E:(1,2)(3,4)(5,6)/rA:16cCCCCSSHHHHHHHHHH/rB:;s1;s2s3;s3;s4;s1;s1;s1;s2;s2;s2;s3;s4;s5;s6;/rC:;0,3,0;0,1,0;0,2,0;-1,1,0;1,2,0;.5,0,0;0,-.5,0;-.5,0,0;-.5,3,0;.5,3,0;0,3.5,0;.5,1,0;-.5,2,0;-1.25,.567,0;1.25,2.433,0;

Duplicates ChEBI179053_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179000-0000179249/ChEBI179053_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179000-0000179249/ChEBI179053_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179000-0000179249/ChEBI179053_s0.sdf

Formula	C₄H₁₀S₂
MW	122.24
InChIKey	TWWSEEHCVDRRRI-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	1
Chiral_Centers	2
ONatoms	0
HB_Donor	0
HB_Acceptor	0
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	0
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	0
Lipinski_Violations	0
XLogP3	0
XLogP	1.88
logP	1.623
PSA	77.6
MR	37.2
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-12.71417
PM7_Total_Energy_ev	-980.28043
PM7_Electronic_Energy_ev	-4317.17923
PM7_Dipole_Debye	3.14527
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.782
PM7_LUMO_Energy_ev	-0.284
PM7_COSMO_Area_square_ang	156.92
PM7_COSMO_Volue_cubic_ang	160.46
PM7_Electron_Affinity_ev	0.284
PM7_Ionization_Energy_ev	8.782
PM7_Energy_Gap_ev	8.498
PM7_Global_Hardness_ev	4.249
PM7_Global_Softness_ev	0.2353494939985879
PM7_Chemical_Potential_ev	-4.533
PM7_Electronigativity_ev	4.533
PM7_Back_Donation_Energy_ev	-1.06225
PM7_Electrophilicity_ev	2.417991174393975
OPENEYE_Name	(2~{R},3~{S})-butane-2,3-dithiol
SMILES	CC(C(C)S)S
Canonical_SMILES	C[C@H]([C@@H](S)C)S
InChI	1/C4H10S2/c1-3(5)4(2)6/h3-6H,1-2H3
InChI_3D	1S/C4H10S2/c1-3(5)4(2)6/h3-6H,1-2H3/t3-,4+
AuxInfo	1/0/N:1,2,3,4,5,6/E:(1,2)(3,4)(5,6)/rA:16cCCCCSSHHHHHHHHHH/rB:;s1;s2s3;s3;s4;s1;s1;s1;s2;s2;s2;s3;s4;s5;s6;/rC:;0,3,0;0,1,0;0,2,0;-1,1,0;1,2,0;.5,0,0;0,-.5,0;-.5,0,0;-.5,3,0;.5,3,0;0,3.5,0;.5,1,0;-.5,2,0;-1.25,.567,0;1.25,2.433,0;
Duplicates	ChEBI179053_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179000-0000179249/ChEBI179053_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179000-0000179249/ChEBI179053_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179000-0000179249/ChEBI179053_s0.sdf