CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI188908_s0 (103190)

Formula C₄H₁₀OS₂

MW 138.24

InChIKey FIWQKOIUXFENIV-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 17

Number_Heavy_Atoms 7

Number_Rings 0

Number_Bonds 16

Rotat_Bonds 0

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 1

HB_Donor 0

HB_Acceptor 1

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 1

Lipinski_Violations 0

XLogP3 0

XLogP 0.46

logP 2.2888

PSA 61.58

MR 37.2105

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -36.52576

PM7_Total_Energy_ev -1274.82847

PM7_Electronic_Energy_ev -5372.22626

PM7_Dipole_Debye 2.7214

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.542

PM7_LUMO_Energy_ev -0.695

PM7_COSMO_Area_square_ang 169.79

PM7_COSMO_Volue_cubic_ang 165.09

PM7_Electron_Affinity_ev 0.695

PM7_Ionization_Energy_ev 8.542

PM7_Energy_Gap_ev 7.847

PM7_Global_Hardness_ev 3.9235

PM7_Global_Softness_ev 0.2548744743213967

PM7_Chemical_Potential_ev -4.6185

PM7_Electronigativity_ev 4.6185

PM7_Back_Donation_Energy_ev -0.980875

PM7_Electrophilicity_ev 2.718305371479546

OPENEYE_Name 1-[(~{R})-ethylsulfinyl]sulfanylethane

SMILES CCSS(=O)CC

Canonical_SMILES CCS[S@@](=O)CC

InChI 1/C4H10OS2/c1-3-6-7(5)4-2/h3-4H2,1-2H3

InChI_3D 1S/C4H10OS2/c1-3-6-7(5)4-2/h3-4H2,1-2H3/t7-/m1/s1

AuxInfo 1/0/N:1,2,3,4,5,6,7/rA:17cCCCCOSSHHHHHHHHHH/rB:;s1;s2;;s3;s4d5s6;s1;s1;s1;s2;s2;s2;s3;s3;s4;s4;/rC:;-2.5981,1.5,0;0,1,0;-1.7321,2,0;-.866,3.5,0;0,2,0;-.866,2.5,0;.5,0,0;0,-.5,0;-.5,0,0;-2.8481,1.933,0;-2.3481,1.067,0;-3.0311,1.25,0;-.5,1,0;.5,1,0;-1.4821,1.567,0;-1.9821,2.433,0;

Duplicates ChEBI188908_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188750-0000188999/ChEBI188908_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188750-0000188999/ChEBI188908_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188750-0000188999/ChEBI188908_s0.sdf

Formula	C₄H₁₀OS₂
MW	138.24
InChIKey	FIWQKOIUXFENIV-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	17
Number_Heavy_Atoms	7
Number_Rings	0
Number_Bonds	16
Rotat_Bonds	0
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	1
HB_Donor	0
HB_Acceptor	1
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	1
Lipinski_Violations	0
XLogP3	0
XLogP	0.46
logP	2.2888
PSA	61.58
MR	37.2105
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-36.52576
PM7_Total_Energy_ev	-1274.82847
PM7_Electronic_Energy_ev	-5372.22626
PM7_Dipole_Debye	2.7214
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.542
PM7_LUMO_Energy_ev	-0.695
PM7_COSMO_Area_square_ang	169.79
PM7_COSMO_Volue_cubic_ang	165.09
PM7_Electron_Affinity_ev	0.695
PM7_Ionization_Energy_ev	8.542
PM7_Energy_Gap_ev	7.847
PM7_Global_Hardness_ev	3.9235
PM7_Global_Softness_ev	0.2548744743213967
PM7_Chemical_Potential_ev	-4.6185
PM7_Electronigativity_ev	4.6185
PM7_Back_Donation_Energy_ev	-0.980875
PM7_Electrophilicity_ev	2.718305371479546
OPENEYE_Name	1-[(~{R})-ethylsulfinyl]sulfanylethane
SMILES	CCSS(=O)CC
Canonical_SMILES	CCS[S@@](=O)CC
InChI	1/C4H10OS2/c1-3-6-7(5)4-2/h3-4H2,1-2H3
InChI_3D	1S/C4H10OS2/c1-3-6-7(5)4-2/h3-4H2,1-2H3/t7-/m1/s1
AuxInfo	1/0/N:1,2,3,4,5,6,7/rA:17cCCCCOSSHHHHHHHHHH/rB:;s1;s2;;s3;s4d5s6;s1;s1;s1;s2;s2;s2;s3;s3;s4;s4;/rC:;-2.5981,1.5,0;0,1,0;-1.7321,2,0;-.866,3.5,0;0,2,0;-.866,2.5,0;.5,0,0;0,-.5,0;-.5,0,0;-2.8481,1.933,0;-2.3481,1.067,0;-3.0311,1.25,0;-.5,1,0;.5,1,0;-1.4821,1.567,0;-1.9821,2.433,0;
Duplicates	ChEBI188908_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188750-0000188999/ChEBI188908_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188750-0000188999/ChEBI188908_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188750-0000188999/ChEBI188908_s0.sdf