CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI184932 (99624)

Formula C₂H₄S₄

MW 156.29

InChIKey VXTWQLLUXWBOGW-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 10

Number_Heavy_Atoms 6

Number_Rings 1

Number_Bonds 10

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 3.02

logP 2.6778

PSA 101.2

MR 39.978

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 18.37094

PM7_Total_Energy_ev -1006.8636

PM7_Electronic_Energy_ev -3752.43458

PM7_Dipole_Debye 0.00031

PM7_Point_Group C2h

PM7_HOMO_Energy_ev -8.954

PM7_LUMO_Energy_ev -1.402

PM7_COSMO_Area_square_ang 150.29

PM7_COSMO_Volue_cubic_ang 155.6

PM7_Electron_Affinity_ev 1.402

PM7_Ionization_Energy_ev 8.954

PM7_Energy_Gap_ev 7.552

PM7_Global_Hardness_ev 3.776

PM7_Global_Softness_ev 0.2648305084745763

PM7_Chemical_Potential_ev -5.178

PM7_Electronigativity_ev 5.178

PM7_Back_Donation_Energy_ev -0.944

PM7_Electrophilicity_ev 3.5502759533898307

OPENEYE_Name 1,2,4,5-tetrathiane

SMILES C1SSCSS1

Canonical_SMILES S1SCSSC1

InChI 1/C2H4S4/c1-3-5-2-6-4-1/h1-2H2

InChI_3D 1S/C2H4S4/c1-3-5-2-6-4-1/h1-2H2

AuxInfo 1/0/N:1,2,3,4,5,6/E:(1,2)(3,4,5,6)/rA:10nCCSSSSHHHH/rB:;s1;s1;s2s3;s2s4;s1;s1;s2;s2;/rC:-.8675,.4975,0;.8675,1.5027,0;;-.8675,1.5027,0;.8675,.4975,0;0,2.0104,0;-1.0376,.0273,0;-1.36,.5838,0;1.0404,1.9719,0;1.3597,1.4149,0;

Duplicates ChEBI184932

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184750-0000184999/ChEBI184932.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184750-0000184999/ChEBI184932.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184750-0000184999/ChEBI184932.sdf

Formula	C₂H₄S₄
MW	156.29
InChIKey	VXTWQLLUXWBOGW-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	10
Number_Heavy_Atoms	6
Number_Rings	1
Number_Bonds	10
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	3.02
logP	2.6778
PSA	101.2
MR	39.978
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	18.37094
PM7_Total_Energy_ev	-1006.8636
PM7_Electronic_Energy_ev	-3752.43458
PM7_Dipole_Debye	0.00031
PM7_Point_Group	C2h
PM7_HOMO_Energy_ev	-8.954
PM7_LUMO_Energy_ev	-1.402
PM7_COSMO_Area_square_ang	150.29
PM7_COSMO_Volue_cubic_ang	155.6
PM7_Electron_Affinity_ev	1.402
PM7_Ionization_Energy_ev	8.954
PM7_Energy_Gap_ev	7.552
PM7_Global_Hardness_ev	3.776
PM7_Global_Softness_ev	0.2648305084745763
PM7_Chemical_Potential_ev	-5.178
PM7_Electronigativity_ev	5.178
PM7_Back_Donation_Energy_ev	-0.944
PM7_Electrophilicity_ev	3.5502759533898307
OPENEYE_Name	1,2,4,5-tetrathiane
SMILES	C1SSCSS1
Canonical_SMILES	S1SCSSC1
InChI	1/C2H4S4/c1-3-5-2-6-4-1/h1-2H2
InChI_3D	1S/C2H4S4/c1-3-5-2-6-4-1/h1-2H2
AuxInfo	1/0/N:1,2,3,4,5,6/E:(1,2)(3,4,5,6)/rA:10nCCSSSSHHHH/rB:;s1;s1;s2s3;s2s4;s1;s1;s2;s2;/rC:-.8675,.4975,0;.8675,1.5027,0;;-.8675,1.5027,0;.8675,.4975,0;0,2.0104,0;-1.0376,.0273,0;-1.36,.5838,0;1.0404,1.9719,0;1.3597,1.4149,0;
Duplicates	ChEBI184932
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184750-0000184999/ChEBI184932.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184750-0000184999/ChEBI184932.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184750-0000184999/ChEBI184932.sdf