CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI38226 (12288)

Formula C₃H₆S₂

MW 106.2

InChIKey MUZIZEZCKKMZRT-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 11

Number_Heavy_Atoms 5

Number_Rings 1

Number_Bonds 11

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 1.58

logP 1.7715

PSA 50.6

MR 29.603

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 2.36304

PM7_Total_Energy_ev -803.24661

PM7_Electronic_Energy_ev -2999.07682

PM7_Dipole_Debye 3.39705

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -8.151

PM7_LUMO_Energy_ev -0.919

PM7_COSMO_Area_square_ang 126.99

PM7_COSMO_Volue_cubic_ang 120.88

PM7_Electron_Affinity_ev 0.919

PM7_Ionization_Energy_ev 8.151

PM7_Energy_Gap_ev 7.232

PM7_Global_Hardness_ev 3.616

PM7_Global_Softness_ev 0.27654867256637167

PM7_Chemical_Potential_ev -4.535

PM7_Electronigativity_ev 4.535

PM7_Back_Donation_Energy_ev -0.904

PM7_Electrophilicity_ev 2.8437811117256637

OPENEYE_Name dithiolane

SMILES C1CSSC1

Canonical_SMILES C1CSSC1

InChI 1/C3H6S2/c1-2-4-5-3-1/h1-3H2

InChI_3D 1S/C3H6S2/c1-2-4-5-3-1/h1-3H2

AuxInfo 1/0/N:1,2,3,4,5/E:(2,3)(4,5)/rA:11nCCCSSHHHHHH/rB:s1;s1;s2;s3s4;s1;s1;s2;s2;s3;s3;/rC:;1.0015,0,0;-.3065,.9518,0;1.3133,.9518,0;.5008,1.5426,0;.0518,-.4973,0;-.4893,-.1031,0;1.4904,-.1047,0;.9488,-.4972,0;-.7634,.7487,0;-.5571,1.3845,0;

Duplicates ChEBI38226

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000038000-0000038249/ChEBI38226.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000038000-0000038249/ChEBI38226.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000038000-0000038249/ChEBI38226.sdf

Formula	C₃H₆S₂
MW	106.2
InChIKey	MUZIZEZCKKMZRT-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	11
Number_Heavy_Atoms	5
Number_Rings	1
Number_Bonds	11
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	1.58
logP	1.7715
PSA	50.6
MR	29.603
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	2.36304
PM7_Total_Energy_ev	-803.24661
PM7_Electronic_Energy_ev	-2999.07682
PM7_Dipole_Debye	3.39705
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-8.151
PM7_LUMO_Energy_ev	-0.919
PM7_COSMO_Area_square_ang	126.99
PM7_COSMO_Volue_cubic_ang	120.88
PM7_Electron_Affinity_ev	0.919
PM7_Ionization_Energy_ev	8.151
PM7_Energy_Gap_ev	7.232
PM7_Global_Hardness_ev	3.616
PM7_Global_Softness_ev	0.27654867256637167
PM7_Chemical_Potential_ev	-4.535
PM7_Electronigativity_ev	4.535
PM7_Back_Donation_Energy_ev	-0.904
PM7_Electrophilicity_ev	2.8437811117256637
OPENEYE_Name	dithiolane
SMILES	C1CSSC1
Canonical_SMILES	C1CSSC1
InChI	1/C3H6S2/c1-2-4-5-3-1/h1-3H2
InChI_3D	1S/C3H6S2/c1-2-4-5-3-1/h1-3H2
AuxInfo	1/0/N:1,2,3,4,5/E:(2,3)(4,5)/rA:11nCCCSSHHHHHH/rB:s1;s1;s2;s3s4;s1;s1;s2;s2;s3;s3;/rC:;1.0015,0,0;-.3065,.9518,0;1.3133,.9518,0;.5008,1.5426,0;.0518,-.4973,0;-.4893,-.1031,0;1.4904,-.1047,0;.9488,-.4972,0;-.7634,.7487,0;-.5571,1.3845,0;
Duplicates	ChEBI38226
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000038000-0000038249/ChEBI38226.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000038000-0000038249/ChEBI38226.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000038000-0000038249/ChEBI38226.sdf