CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI44864 (13445)

Formula C₃H₈S₂

MW 108.22

InChIKey ZJLMKPKYJBQJNH-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 13

Number_Heavy_Atoms 5

Number_Rings 0

Number_Bonds 12

Rotat_Bonds 4

Unbranched_Chain 5

Chiral_Centers 0

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 1.31

logP 1.2361

PSA 77.6

MR 32.393

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -6.28573

PM7_Total_Energy_ev -830.26142

PM7_Electronic_Energy_ev -3132.98714

PM7_Dipole_Debye 3.54239

PM7_Point_Group C2v

PM7_HOMO_Energy_ev -8.919

PM7_LUMO_Energy_ev -0.359

PM7_COSMO_Area_square_ang 146.37

PM7_COSMO_Volue_cubic_ang 137.19

PM7_Electron_Affinity_ev 0.359

PM7_Ionization_Energy_ev 8.919

PM7_Energy_Gap_ev 8.56

PM7_Global_Hardness_ev 4.28

PM7_Global_Softness_ev 0.2336448598130841

PM7_Chemical_Potential_ev -4.639

PM7_Electronigativity_ev 4.639

PM7_Back_Donation_Energy_ev -1.07

PM7_Electrophilicity_ev 2.514056191588785

OPENEYE_Name propane-1,3-dithiol

SMILES C(CS)CS

Canonical_SMILES SCCCS

InChI 1/C3H8S2/c4-2-1-3-5/h4-5H,1-3H2

InChI_3D 1S/C3H8S2/c4-2-1-3-5/h4-5H,1-3H2

AuxInfo 1/0/N:1,2,3,4,5/E:(2,3)(4,5)/rA:13nCCCSSHHHHHHHH/rB:s1;s1;s2;s3;s1;s1;s2;s2;s3;s3;s4;s5;/rC:;1,0,0;-1,0,0;2,0,0;-2,0,0;0,-.5,0;0,.5,0;1,.5,0;1,-.5,0;-1,-.5,0;-1,.5,0;2.25,.433,0;-2.25,-.433,0;

Duplicates ChEBI44864

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000044750-0000044999/ChEBI44864.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000044750-0000044999/ChEBI44864.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000044750-0000044999/ChEBI44864.sdf

Formula	C₃H₈S₂
MW	108.22
InChIKey	ZJLMKPKYJBQJNH-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	13
Number_Heavy_Atoms	5
Number_Rings	0
Number_Bonds	12
Rotat_Bonds	4
Unbranched_Chain	5
Chiral_Centers	0
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	1.31
logP	1.2361
PSA	77.6
MR	32.393
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-6.28573
PM7_Total_Energy_ev	-830.26142
PM7_Electronic_Energy_ev	-3132.98714
PM7_Dipole_Debye	3.54239
PM7_Point_Group	C2v
PM7_HOMO_Energy_ev	-8.919
PM7_LUMO_Energy_ev	-0.359
PM7_COSMO_Area_square_ang	146.37
PM7_COSMO_Volue_cubic_ang	137.19
PM7_Electron_Affinity_ev	0.359
PM7_Ionization_Energy_ev	8.919
PM7_Energy_Gap_ev	8.56
PM7_Global_Hardness_ev	4.28
PM7_Global_Softness_ev	0.2336448598130841
PM7_Chemical_Potential_ev	-4.639
PM7_Electronigativity_ev	4.639
PM7_Back_Donation_Energy_ev	-1.07
PM7_Electrophilicity_ev	2.514056191588785
OPENEYE_Name	propane-1,3-dithiol
SMILES	C(CS)CS
Canonical_SMILES	SCCCS
InChI	1/C3H8S2/c4-2-1-3-5/h4-5H,1-3H2
InChI_3D	1S/C3H8S2/c4-2-1-3-5/h4-5H,1-3H2
AuxInfo	1/0/N:1,2,3,4,5/E:(2,3)(4,5)/rA:13nCCCSSHHHHHHHH/rB:s1;s1;s2;s3;s1;s1;s2;s2;s3;s3;s4;s5;/rC:;1,0,0;-1,0,0;2,0,0;-2,0,0;0,-.5,0;0,.5,0;1,.5,0;1,-.5,0;-1,-.5,0;-1,.5,0;2.25,.433,0;-2.25,-.433,0;
Duplicates	ChEBI44864
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000044750-0000044999/ChEBI44864.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000044750-0000044999/ChEBI44864.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000044750-0000044999/ChEBI44864.sdf