CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI38079 (12249)

Formula C₃H₆S₂

MW 106.2

InChIKey IMLSAISZLJGWPP-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 1.19

logP 1.4239

PSA 50.6

MR 29.603

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 6.8044

PM7_Total_Energy_ev -803.05357

PM7_Electronic_Energy_ev -2984.22771

PM7_Dipole_Debye 1.13929

PM7_Point_Group C2

PM7_HOMO_Energy_ev -8.688

PM7_LUMO_Energy_ev -0.373

PM7_COSMO_Area_square_ang 126.71

PM7_COSMO_Volue_cubic_ang 120.45

PM7_Electron_Affinity_ev 0.373

PM7_Ionization_Energy_ev 8.688

PM7_Energy_Gap_ev 8.315

PM7_Global_Hardness_ev 4.1575

PM7_Global_Softness_ev 0.24052916416115455

PM7_Chemical_Potential_ev -4.5305

PM7_Electronigativity_ev 4.5305

PM7_Back_Donation_Energy_ev -1.039375

PM7_Electrophilicity_ev 2.4684822910402886

OPENEYE_Name 1,3-dithiolane

SMILES C1CSCS1

Canonical_SMILES C1SCCS1

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

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

AuxInfo 1/0/N:1,2,3,4,5/E:(1,2)(4,5)/rA:11nCCCSSHHHHHH/rB:s1;;s1s3;s2s3;s1;s1;s2;s2;s3;s3;/rC:;-.3065,.9519,0;1.3131,.9519,0;1.0014,0,0;.5007,1.5426,0;.0518,-.4973,0;-.4893,-.1031,0;-.7634,.7488,0;-.5571,1.3846,0;1.5635,1.3847,0;1.7695,.7478,0;

Duplicates ChEBI38079

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000038000-0000038249/ChEBI38079.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000038000-0000038249/ChEBI38079.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000038000-0000038249/ChEBI38079.sdf

Formula	C₃H₆S₂
MW	106.2
InChIKey	IMLSAISZLJGWPP-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	1.19
logP	1.4239
PSA	50.6
MR	29.603
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	6.8044
PM7_Total_Energy_ev	-803.05357
PM7_Electronic_Energy_ev	-2984.22771
PM7_Dipole_Debye	1.13929
PM7_Point_Group	C2
PM7_HOMO_Energy_ev	-8.688
PM7_LUMO_Energy_ev	-0.373
PM7_COSMO_Area_square_ang	126.71
PM7_COSMO_Volue_cubic_ang	120.45
PM7_Electron_Affinity_ev	0.373
PM7_Ionization_Energy_ev	8.688
PM7_Energy_Gap_ev	8.315
PM7_Global_Hardness_ev	4.1575
PM7_Global_Softness_ev	0.24052916416115455
PM7_Chemical_Potential_ev	-4.5305
PM7_Electronigativity_ev	4.5305
PM7_Back_Donation_Energy_ev	-1.039375
PM7_Electrophilicity_ev	2.4684822910402886
OPENEYE_Name	1,3-dithiolane
SMILES	C1CSCS1
Canonical_SMILES	C1SCCS1
InChI	1/C3H6S2/c1-2-5-3-4-1/h1-3H2
InChI_3D	1S/C3H6S2/c1-2-5-3-4-1/h1-3H2
AuxInfo	1/0/N:1,2,3,4,5/E:(1,2)(4,5)/rA:11nCCCSSHHHHHH/rB:s1;;s1s3;s2s3;s1;s1;s2;s2;s3;s3;/rC:;-.3065,.9519,0;1.3131,.9519,0;1.0014,0,0;.5007,1.5426,0;.0518,-.4973,0;-.4893,-.1031,0;-.7634,.7488,0;-.5571,1.3846,0;1.5635,1.3847,0;1.7695,.7478,0;
Duplicates	ChEBI38079
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000038000-0000038249/ChEBI38079.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000038000-0000038249/ChEBI38079.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000038000-0000038249/ChEBI38079.sdf