CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI47844 (13839)

Formula C₄H₈S₂

MW 120.23

InChIKey CXWGKAYMVASWDQ-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 14

Number_Heavy_Atoms 6

Number_Rings 1

Number_Bonds 14

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 2.07

logP 2.1616

PSA 50.6

MR 34.41

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -6.04688

PM7_Total_Energy_ev -953.351

PM7_Electronic_Energy_ev -4054.07935

PM7_Dipole_Debye 3.12159

PM7_Point_Group C2

PM7_HOMO_Energy_ev -8.475

PM7_LUMO_Energy_ev -0.772

PM7_COSMO_Area_square_ang 141.54

PM7_COSMO_Volue_cubic_ang 141.43

PM7_Electron_Affinity_ev 0.772

PM7_Ionization_Energy_ev 8.475

PM7_Energy_Gap_ev 7.703

PM7_Global_Hardness_ev 3.8515

PM7_Global_Softness_ev 0.2596391016487083

PM7_Chemical_Potential_ev -4.6235

PM7_Electronigativity_ev 4.6235

PM7_Back_Donation_Energy_ev -0.962875

PM7_Electrophilicity_ev 2.775120375178502

OPENEYE_Name dithiane

SMILES C1CCSSC1

Canonical_SMILES C1CCSSC1

InChI 1/C4H8S2/c1-2-4-6-5-3-1/h1-4H2

InChI_3D 1S/C4H8S2/c1-2-4-6-5-3-1/h1-4H2

AuxInfo 1/0/N:1,2,3,4,5,6/E:(1,2)(3,4)(5,6)/rA:14nCCCCSSHHHHHHHH/rB:s1;s1;s2;s3;s4s5;s1;s1;s2;s2;s3;s3;s4;s4;/rC:;.8674,-.4976,0;0,1.0051,0;1.7348,0,0;.8674,1.5126,0;1.7348,1.0051,0;-.1701,-.4702,0;-.4925,.0864,0;1.1884,-.8809,0;.5464,-.8809,0;-.4922,.9173,0;-.1728,1.4743,0;2.2273,.0864,0;1.9049,-.4702,0;

Duplicates ChEBI47844

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000047750-0000047999/ChEBI47844.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000047750-0000047999/ChEBI47844.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000047750-0000047999/ChEBI47844.sdf

Formula	C₄H₈S₂
MW	120.23
InChIKey	CXWGKAYMVASWDQ-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	14
Number_Heavy_Atoms	6
Number_Rings	1
Number_Bonds	14
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	2.07
logP	2.1616
PSA	50.6
MR	34.41
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-6.04688
PM7_Total_Energy_ev	-953.351
PM7_Electronic_Energy_ev	-4054.07935
PM7_Dipole_Debye	3.12159
PM7_Point_Group	C2
PM7_HOMO_Energy_ev	-8.475
PM7_LUMO_Energy_ev	-0.772
PM7_COSMO_Area_square_ang	141.54
PM7_COSMO_Volue_cubic_ang	141.43
PM7_Electron_Affinity_ev	0.772
PM7_Ionization_Energy_ev	8.475
PM7_Energy_Gap_ev	7.703
PM7_Global_Hardness_ev	3.8515
PM7_Global_Softness_ev	0.2596391016487083
PM7_Chemical_Potential_ev	-4.6235
PM7_Electronigativity_ev	4.6235
PM7_Back_Donation_Energy_ev	-0.962875
PM7_Electrophilicity_ev	2.775120375178502
OPENEYE_Name	dithiane
SMILES	C1CCSSC1
Canonical_SMILES	C1CCSSC1
InChI	1/C4H8S2/c1-2-4-6-5-3-1/h1-4H2
InChI_3D	1S/C4H8S2/c1-2-4-6-5-3-1/h1-4H2
AuxInfo	1/0/N:1,2,3,4,5,6/E:(1,2)(3,4)(5,6)/rA:14nCCCCSSHHHHHHHH/rB:s1;s1;s2;s3;s4s5;s1;s1;s2;s2;s3;s3;s4;s4;/rC:;.8674,-.4976,0;0,1.0051,0;1.7348,0,0;.8674,1.5126,0;1.7348,1.0051,0;-.1701,-.4702,0;-.4925,.0864,0;1.1884,-.8809,0;.5464,-.8809,0;-.4922,.9173,0;-.1728,1.4743,0;2.2273,.0864,0;1.9049,-.4702,0;
Duplicates	ChEBI47844
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000047750-0000047999/ChEBI47844.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000047750-0000047999/ChEBI47844.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000047750-0000047999/ChEBI47844.sdf