CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI184354_s0 (99088)

Formula C₂H₆OS₂

MW 110.19

InChIKey RRGUMJYEQDVBFP-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 11

Number_Heavy_Atoms 5

Number_Rings 0

Number_Bonds 10

Rotat_Bonds 0

Unbranched_Chain 2

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 -0.34

logP 1.5086

PSA 61.58

MR 27.5965

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -26.17002

PM7_Total_Energy_ev -974.89067

PM7_Electronic_Energy_ev -3295.17383

PM7_Dipole_Debye 2.84152

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.62

PM7_LUMO_Energy_ev -0.745

PM7_COSMO_Area_square_ang 132.15

PM7_COSMO_Volue_cubic_ang 123.57

PM7_Electron_Affinity_ev 0.745

PM7_Ionization_Energy_ev 8.62

PM7_Energy_Gap_ev 7.875

PM7_Global_Hardness_ev 3.9375

PM7_Global_Softness_ev 0.25396825396825395

PM7_Chemical_Potential_ev -4.6825

PM7_Electronigativity_ev 4.6825

PM7_Back_Donation_Energy_ev -0.984375

PM7_Electrophilicity_ev 2.7842293650793652

OPENEYE_Name [(~{R})-methylsulfinyl]sulfanylmethane

SMILES CSS(=O)C

Canonical_SMILES CS[S@@](=O)C

InChI 1/C2H6OS2/c1-4-5(2)3/h1-2H3

InChI_3D 1S/C2H6OS2/c1-4-5(2)3/h1-2H3/t5-/m1/s1

AuxInfo 1/0/N:1,2,3,4,5/rA:11cCCOSSHHHHHH/rB:;;s1;s2d3s4;s1;s1;s1;s2;s2;s2;/rC:;-.866,2.5,0;-1.7321,1,0;0,1,0;-.866,1.5,0;.5,0,0;0,-.5,0;-.5,0,0;-1.366,2.5,0;-.866,3,0;-.366,2.5,0;

Duplicates ChEBI184354_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184250-0000184499/ChEBI184354_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184250-0000184499/ChEBI184354_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184250-0000184499/ChEBI184354_s0.sdf

Formula	C₂H₆OS₂
MW	110.19
InChIKey	RRGUMJYEQDVBFP-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	11
Number_Heavy_Atoms	5
Number_Rings	0
Number_Bonds	10
Rotat_Bonds	0
Unbranched_Chain	2
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	-0.34
logP	1.5086
PSA	61.58
MR	27.5965
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-26.17002
PM7_Total_Energy_ev	-974.89067
PM7_Electronic_Energy_ev	-3295.17383
PM7_Dipole_Debye	2.84152
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.62
PM7_LUMO_Energy_ev	-0.745
PM7_COSMO_Area_square_ang	132.15
PM7_COSMO_Volue_cubic_ang	123.57
PM7_Electron_Affinity_ev	0.745
PM7_Ionization_Energy_ev	8.62
PM7_Energy_Gap_ev	7.875
PM7_Global_Hardness_ev	3.9375
PM7_Global_Softness_ev	0.25396825396825395
PM7_Chemical_Potential_ev	-4.6825
PM7_Electronigativity_ev	4.6825
PM7_Back_Donation_Energy_ev	-0.984375
PM7_Electrophilicity_ev	2.7842293650793652
OPENEYE_Name	[(~{R})-methylsulfinyl]sulfanylmethane
SMILES	CSS(=O)C
Canonical_SMILES	CS[S@@](=O)C
InChI	1/C2H6OS2/c1-4-5(2)3/h1-2H3
InChI_3D	1S/C2H6OS2/c1-4-5(2)3/h1-2H3/t5-/m1/s1
AuxInfo	1/0/N:1,2,3,4,5/rA:11cCCOSSHHHHHH/rB:;;s1;s2d3s4;s1;s1;s1;s2;s2;s2;/rC:;-.866,2.5,0;-1.7321,1,0;0,1,0;-.866,1.5,0;.5,0,0;0,-.5,0;-.5,0,0;-1.366,2.5,0;-.866,3,0;-.366,2.5,0;
Duplicates	ChEBI184354_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184250-0000184499/ChEBI184354_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184250-0000184499/ChEBI184354_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184250-0000184499/ChEBI184354_s0.sdf