CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI47845 (13840)

Formula C₄H₈S₂

MW 120.23

InChIKey WQADWIOXOXRPLN-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 1.68

logP 1.814

PSA 50.6

MR 34.41

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 0.60741

PM7_Total_Energy_ev -953.06282

PM7_Electronic_Energy_ev -4049.58464

PM7_Dipole_Debye 2.62388

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -8.443

PM7_LUMO_Energy_ev -0.03

PM7_COSMO_Area_square_ang 141.47

PM7_COSMO_Volue_cubic_ang 141.47

PM7_Electron_Affinity_ev 0.03

PM7_Ionization_Energy_ev 8.443

PM7_Energy_Gap_ev 8.413

PM7_Global_Hardness_ev 4.2065

PM7_Global_Softness_ev 0.23772732675621064

PM7_Chemical_Potential_ev -4.2365

PM7_Electronigativity_ev 4.2365

PM7_Back_Donation_Energy_ev -1.051625

PM7_Electrophilicity_ev 2.13335697729704

OPENEYE_Name 1,3-dithiane

SMILES C1CSCSC1

Canonical_SMILES C1CCSCS1

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

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

AuxInfo 1/0/N:1,2,3,4,5,6/E:(2,3)(5,6)/rA:14nCCCCSSHHHHHHHH/rB:s1;s1;;s2s4;s3s4;s1;s1;s2;s2;s3;s3;s4;s4;/rC:;0,1.0051,0;.8674,-.4976,0;1.7348,1.0051,0;.8674,1.5126,0;1.7348,0,0;-.1701,-.4702,0;-.4925,.0864,0;-.4922,.9173,0;-.1728,1.4743,0;1.1884,-.8809,0;.5464,-.8809,0;1.9076,1.4743,0;2.227,.9173,0;

Duplicates ChEBI47845

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000047750-0000047999/ChEBI47845.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000047750-0000047999/ChEBI47845.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000047750-0000047999/ChEBI47845.sdf

Formula	C₄H₈S₂
MW	120.23
InChIKey	WQADWIOXOXRPLN-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	1.68
logP	1.814
PSA	50.6
MR	34.41
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	0.60741
PM7_Total_Energy_ev	-953.06282
PM7_Electronic_Energy_ev	-4049.58464
PM7_Dipole_Debye	2.62388
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-8.443
PM7_LUMO_Energy_ev	-0.03
PM7_COSMO_Area_square_ang	141.47
PM7_COSMO_Volue_cubic_ang	141.47
PM7_Electron_Affinity_ev	0.03
PM7_Ionization_Energy_ev	8.443
PM7_Energy_Gap_ev	8.413
PM7_Global_Hardness_ev	4.2065
PM7_Global_Softness_ev	0.23772732675621064
PM7_Chemical_Potential_ev	-4.2365
PM7_Electronigativity_ev	4.2365
PM7_Back_Donation_Energy_ev	-1.051625
PM7_Electrophilicity_ev	2.13335697729704
OPENEYE_Name	1,3-dithiane
SMILES	C1CSCSC1
Canonical_SMILES	C1CCSCS1
InChI	1/C4H8S2/c1-2-5-4-6-3-1/h1-4H2
InChI_3D	1S/C4H8S2/c1-2-5-4-6-3-1/h1-4H2
AuxInfo	1/0/N:1,2,3,4,5,6/E:(2,3)(5,6)/rA:14nCCCCSSHHHHHHHH/rB:s1;s1;;s2s4;s3s4;s1;s1;s2;s2;s3;s3;s4;s4;/rC:;0,1.0051,0;.8674,-.4976,0;1.7348,1.0051,0;.8674,1.5126,0;1.7348,0,0;-.1701,-.4702,0;-.4925,.0864,0;-.4922,.9173,0;-.1728,1.4743,0;1.1884,-.8809,0;.5464,-.8809,0;1.9076,1.4743,0;2.227,.9173,0;
Duplicates	ChEBI47845
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000047750-0000047999/ChEBI47845.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000047750-0000047999/ChEBI47845.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000047750-0000047999/ChEBI47845.sdf