CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI38625 (12418)

Formula C₄H₁₀S₂

MW 122.24

InChIKey IYQVQZXLTJHEKZ-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 16

Number_Heavy_Atoms 6

Number_Rings 0

Number_Bonds 15

Rotat_Bonds 4

Unbranched_Chain 6

Chiral_Centers 0

ONatoms 0

HB_Donor 0

HB_Acceptor 0

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 0

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 0

Lipinski_Violations 0

XLogP3 0

XLogP 1.5

logP 1.6693

PSA 64.1

MR 36.862

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -8.87257

PM7_Total_Energy_ev -980.12222

PM7_Electronic_Energy_ev -4055.36939

PM7_Dipole_Debye 0.70105

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -8.581

PM7_LUMO_Energy_ev -0.408

PM7_COSMO_Area_square_ang 165.28

PM7_COSMO_Volue_cubic_ang 157.29

PM7_Electron_Affinity_ev 0.408

PM7_Ionization_Energy_ev 8.581

PM7_Energy_Gap_ev 8.173

PM7_Global_Hardness_ev 4.0865

PM7_Global_Softness_ev 0.2447081854888046

PM7_Chemical_Potential_ev -4.4945

PM7_Electronigativity_ev 4.4945

PM7_Back_Donation_Energy_ev -1.021625

PM7_Electrophilicity_ev 2.4716175516946044

OPENEYE_Name 2-ethylsulfanylethanethiol

SMILES CCSCCS

Canonical_SMILES SCCSCC

InChI 1/C4H10S2/c1-2-6-4-3-5/h5H,2-4H2,1H3

InChI_3D 1S/C4H10S2/c1-2-6-4-3-5/h5H,2-4H2,1H3

AuxInfo 1/0/N:1,2,3,4,5,6/rA:16nCCCCSSHHHHHHHHHH/rB:s1;;s3;s3;s2s4;s1;s1;s1;s2;s2;s3;s3;s4;s4;s5;/rC:;0,1,0;0,4,0;0,3,0;0,5,0;0,2,0;.5,0,0;0,-.5,0;-.5,0,0;-.5,1,0;.5,1,0;-.5,4,0;.5,4,0;.5,3,0;-.5,3,0;-.433,5.25,0;

Duplicates ChEBI38625

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000038500-0000038749/ChEBI38625.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000038500-0000038749/ChEBI38625.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000038500-0000038749/ChEBI38625.sdf

Formula	C₄H₁₀S₂
MW	122.24
InChIKey	IYQVQZXLTJHEKZ-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	16
Number_Heavy_Atoms	6
Number_Rings	0
Number_Bonds	15
Rotat_Bonds	4
Unbranched_Chain	6
Chiral_Centers	0
ONatoms	0
HB_Donor	0
HB_Acceptor	0
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	0
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	0
Lipinski_Violations	0
XLogP3	0
XLogP	1.5
logP	1.6693
PSA	64.1
MR	36.862
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-8.87257
PM7_Total_Energy_ev	-980.12222
PM7_Electronic_Energy_ev	-4055.36939
PM7_Dipole_Debye	0.70105
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-8.581
PM7_LUMO_Energy_ev	-0.408
PM7_COSMO_Area_square_ang	165.28
PM7_COSMO_Volue_cubic_ang	157.29
PM7_Electron_Affinity_ev	0.408
PM7_Ionization_Energy_ev	8.581
PM7_Energy_Gap_ev	8.173
PM7_Global_Hardness_ev	4.0865
PM7_Global_Softness_ev	0.2447081854888046
PM7_Chemical_Potential_ev	-4.4945
PM7_Electronigativity_ev	4.4945
PM7_Back_Donation_Energy_ev	-1.021625
PM7_Electrophilicity_ev	2.4716175516946044
OPENEYE_Name	2-ethylsulfanylethanethiol
SMILES	CCSCCS
Canonical_SMILES	SCCSCC
InChI	1/C4H10S2/c1-2-6-4-3-5/h5H,2-4H2,1H3
InChI_3D	1S/C4H10S2/c1-2-6-4-3-5/h5H,2-4H2,1H3
AuxInfo	1/0/N:1,2,3,4,5,6/rA:16nCCCCSSHHHHHHHHHH/rB:s1;;s3;s3;s2s4;s1;s1;s1;s2;s2;s3;s3;s4;s4;s5;/rC:;0,1,0;0,4,0;0,3,0;0,5,0;0,2,0;.5,0,0;0,-.5,0;-.5,0,0;-.5,1,0;.5,1,0;-.5,4,0;.5,4,0;.5,3,0;-.5,3,0;-.433,5.25,0;
Duplicates	ChEBI38625
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000038500-0000038749/ChEBI38625.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000038500-0000038749/ChEBI38625.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000038500-0000038749/ChEBI38625.sdf