CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI179051_s0 (95106)

Formula C₄H₁₀S₂

MW 122.24

InChIKey LFTMJBWNOFFSRW-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 4

Unbranched_Chain 2

Chiral_Centers 1

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 1.84

logP 1.6246

PSA 77.6

MR 37.2

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -10.74603

PM7_Total_Energy_ev -980.19146

PM7_Electronic_Energy_ev -4288.50035

PM7_Dipole_Debye 3.06247

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.789

PM7_LUMO_Energy_ev -0.292

PM7_COSMO_Area_square_ang 156.94

PM7_COSMO_Volue_cubic_ang 159.18

PM7_Electron_Affinity_ev 0.292

PM7_Ionization_Energy_ev 8.789

PM7_Energy_Gap_ev 8.497

PM7_Global_Hardness_ev 4.2485

PM7_Global_Softness_ev 0.23537719195010004

PM7_Chemical_Potential_ev -4.5405

PM7_Electronigativity_ev 4.5405

PM7_Back_Donation_Energy_ev -1.062125

PM7_Electrophilicity_ev 2.4262846004472167

OPENEYE_Name (2~{S})-butane-1,2-dithiol

SMILES CCC(CS)S

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

InChI 1/C4H10S2/c1-2-4(6)3-5/h4-6H,2-3H2,1H3

InChI_3D 1S/C4H10S2/c1-2-4(6)3-5/h4-6H,2-3H2,1H3/t4-/m0/s1

AuxInfo 1/0/N:1,2,3,4,5,6/rA:16cCCCCSSHHHHHHHHHH/rB:s1;;s2s3;s3;s4;s1;s1;s1;s2;s2;s3;s3;s4;s5;s6;/rC:;0,1,0;0,3,0;0,2,0;0,4,0;-1,2,0;.5,0,0;0,-.5,0;-.5,0,0;-.5,1,0;.5,1,0;-.5,3,0;.5,3,0;.5,2,0;-.433,4.25,0;-1.25,1.567,0;

Duplicates ChEBI179051_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179000-0000179249/ChEBI179051_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179000-0000179249/ChEBI179051_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179000-0000179249/ChEBI179051_s0.sdf

Formula	C₄H₁₀S₂
MW	122.24
InChIKey	LFTMJBWNOFFSRW-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	4
Unbranched_Chain	2
Chiral_Centers	1
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	1.84
logP	1.6246
PSA	77.6
MR	37.2
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-10.74603
PM7_Total_Energy_ev	-980.19146
PM7_Electronic_Energy_ev	-4288.50035
PM7_Dipole_Debye	3.06247
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.789
PM7_LUMO_Energy_ev	-0.292
PM7_COSMO_Area_square_ang	156.94
PM7_COSMO_Volue_cubic_ang	159.18
PM7_Electron_Affinity_ev	0.292
PM7_Ionization_Energy_ev	8.789
PM7_Energy_Gap_ev	8.497
PM7_Global_Hardness_ev	4.2485
PM7_Global_Softness_ev	0.23537719195010004
PM7_Chemical_Potential_ev	-4.5405
PM7_Electronigativity_ev	4.5405
PM7_Back_Donation_Energy_ev	-1.062125
PM7_Electrophilicity_ev	2.4262846004472167
OPENEYE_Name	(2~{S})-butane-1,2-dithiol
SMILES	CCC(CS)S
Canonical_SMILES	CC[C@@H](CS)S
InChI	1/C4H10S2/c1-2-4(6)3-5/h4-6H,2-3H2,1H3
InChI_3D	1S/C4H10S2/c1-2-4(6)3-5/h4-6H,2-3H2,1H3/t4-/m0/s1
AuxInfo	1/0/N:1,2,3,4,5,6/rA:16cCCCCSSHHHHHHHHHH/rB:s1;;s2s3;s3;s4;s1;s1;s1;s2;s2;s3;s3;s4;s5;s6;/rC:;0,1,0;0,3,0;0,2,0;0,4,0;-1,2,0;.5,0,0;0,-.5,0;-.5,0,0;-.5,1,0;.5,1,0;-.5,3,0;.5,3,0;.5,2,0;-.433,4.25,0;-1.25,1.567,0;
Duplicates	ChEBI179051_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179000-0000179249/ChEBI179051_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179000-0000179249/ChEBI179051_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179000-0000179249/ChEBI179051_s0.sdf