CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI192387 (106012)

Formula C₂H₄S₃

MW 124.23

InChIKey QHGFEUAAQKJXDI-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 9

Number_Heavy_Atoms 5

Number_Rings 1

Number_Bonds 9

Rotat_Bonds 0

Unbranched_Chain 0

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 2.29

logP 2.0296

PSA 75.9

MR 32.387

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 19.40061

PM7_Total_Energy_ev -829.7919

PM7_Electronic_Energy_ev -2851.09914

PM7_Dipole_Debye 0.63896

PM7_Point_Group C2

PM7_HOMO_Energy_ev -8.755

PM7_LUMO_Energy_ev -1.249

PM7_COSMO_Area_square_ang 131.41

PM7_COSMO_Volue_cubic_ang 127.7

PM7_Electron_Affinity_ev 1.249

PM7_Ionization_Energy_ev 8.755

PM7_Energy_Gap_ev 7.506

PM7_Global_Hardness_ev 3.753

PM7_Global_Softness_ev 0.2664535038635758

PM7_Chemical_Potential_ev -5.002

PM7_Electronigativity_ev 5.002

PM7_Back_Donation_Energy_ev -0.93825

PM7_Electrophilicity_ev 3.333333866240341

OPENEYE_Name 1,2,4-trithiolane

SMILES C1SCSS1

Canonical_SMILES C1SSCS1

InChI 1/C2H4S3/c1-3-2-5-4-1/h1-2H2

InChI_3D 1S/C2H4S3/c1-3-2-5-4-1/h1-2H2

AuxInfo 1/0/N:1,2,3,4,5/E:(1,2)(4,5)/rA:9nCCSSSHHHH/rB:;s1s2;s1;s2s4;s1;s1;s2;s2;/rC:;-1.308,.9518,0;-1.0015,0,0;.3118,.9518,0;-.5007,1.5426,0;.4889,-.1047,0;-.0527,-.4972,0;-1.7649,.7487,0;-1.5586,1.3845,0;

Duplicates ChEBI192387

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192250-0000192499/ChEBI192387.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192250-0000192499/ChEBI192387.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192250-0000192499/ChEBI192387.sdf

Formula	C₂H₄S₃
MW	124.23
InChIKey	QHGFEUAAQKJXDI-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	9
Number_Heavy_Atoms	5
Number_Rings	1
Number_Bonds	9
Rotat_Bonds	0
Unbranched_Chain	0
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	2.29
logP	2.0296
PSA	75.9
MR	32.387
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	19.40061
PM7_Total_Energy_ev	-829.7919
PM7_Electronic_Energy_ev	-2851.09914
PM7_Dipole_Debye	0.63896
PM7_Point_Group	C2
PM7_HOMO_Energy_ev	-8.755
PM7_LUMO_Energy_ev	-1.249
PM7_COSMO_Area_square_ang	131.41
PM7_COSMO_Volue_cubic_ang	127.7
PM7_Electron_Affinity_ev	1.249
PM7_Ionization_Energy_ev	8.755
PM7_Energy_Gap_ev	7.506
PM7_Global_Hardness_ev	3.753
PM7_Global_Softness_ev	0.2664535038635758
PM7_Chemical_Potential_ev	-5.002
PM7_Electronigativity_ev	5.002
PM7_Back_Donation_Energy_ev	-0.93825
PM7_Electrophilicity_ev	3.333333866240341
OPENEYE_Name	1,2,4-trithiolane
SMILES	C1SCSS1
Canonical_SMILES	C1SSCS1
InChI	1/C2H4S3/c1-3-2-5-4-1/h1-2H2
InChI_3D	1S/C2H4S3/c1-3-2-5-4-1/h1-2H2
AuxInfo	1/0/N:1,2,3,4,5/E:(1,2)(4,5)/rA:9nCCSSSHHHH/rB:;s1s2;s1;s2s4;s1;s1;s2;s2;/rC:;-1.308,.9518,0;-1.0015,0,0;.3118,.9518,0;-.5007,1.5426,0;.4889,-.1047,0;-.0527,-.4972,0;-1.7649,.7487,0;-1.5586,1.3845,0;
Duplicates	ChEBI192387
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192250-0000192499/ChEBI192387.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192250-0000192499/ChEBI192387.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192250-0000192499/ChEBI192387.sdf