CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI48858 (14109)

Formula C₂H₆O₃S

MW 110.13

InChIKey BDUPRNVPXOHWIL-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 12

Number_Heavy_Atoms 6

Number_Rings 0

Number_Bonds 11

Rotat_Bonds 0

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 3

HB_Donor 0

HB_Acceptor 1

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP -1.58

logP 0.7236

PSA 54.74

MR 22.1755

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -106.26466

PM7_Total_Energy_ev -1388.34409

PM7_Electronic_Energy_ev -4893.99724

PM7_Dipole_Debye 2.28259

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -8.989

PM7_LUMO_Energy_ev 0.431

PM7_COSMO_Area_square_ang 130.37

PM7_COSMO_Volue_cubic_ang 117.1

PM7_Electron_Affinity_ev -0.431

PM7_Ionization_Energy_ev 8.989

PM7_Energy_Gap_ev 9.42

PM7_Global_Hardness_ev 4.71

PM7_Global_Softness_ev 0.21231422505307856

PM7_Chemical_Potential_ev -4.279

PM7_Electronigativity_ev 4.279

PM7_Back_Donation_Energy_ev -1.1775

PM7_Electrophilicity_ev 1.9437198513800424

OPENEYE_Name dimethyl sulfite

SMILES COS(=O)OC

Canonical_SMILES COS(=O)OC

InChI 1/C2H6O3S/c1-4-6(3)5-2/h1-2H3

InChI_3D 1S/C2H6O3S/c1-4-6(3)5-2/h1-2H3

AuxInfo 1/0/N:1,2,3,4,5,6/E:(1,2)(4,5)/rA:12nCCOOOSHHHHHH/rB:;;s1;s2;d3s4s5;s1;s1;s1;s2;s2;s2;/rC:;-1.7321,3,0;-1.7321,1,0;0,1,0;-.866,2.5,0;-.866,1.5,0;.5,0,0;0,-.5,0;-.5,0,0;-1.9821,2.567,0;-1.4821,3.433,0;-2.1651,3.25,0;

Duplicates ChEBI48858

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000048750-0000048999/ChEBI48858.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000048750-0000048999/ChEBI48858.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000048750-0000048999/ChEBI48858.sdf

Formula	C₂H₆O₃S
MW	110.13
InChIKey	BDUPRNVPXOHWIL-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	12
Number_Heavy_Atoms	6
Number_Rings	0
Number_Bonds	11
Rotat_Bonds	0
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	3
HB_Donor	0
HB_Acceptor	1
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	-1.58
logP	0.7236
PSA	54.74
MR	22.1755
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-106.26466
PM7_Total_Energy_ev	-1388.34409
PM7_Electronic_Energy_ev	-4893.99724
PM7_Dipole_Debye	2.28259
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-8.989
PM7_LUMO_Energy_ev	0.431
PM7_COSMO_Area_square_ang	130.37
PM7_COSMO_Volue_cubic_ang	117.1
PM7_Electron_Affinity_ev	-0.431
PM7_Ionization_Energy_ev	8.989
PM7_Energy_Gap_ev	9.42
PM7_Global_Hardness_ev	4.71
PM7_Global_Softness_ev	0.21231422505307856
PM7_Chemical_Potential_ev	-4.279
PM7_Electronigativity_ev	4.279
PM7_Back_Donation_Energy_ev	-1.1775
PM7_Electrophilicity_ev	1.9437198513800424
OPENEYE_Name	dimethyl sulfite
SMILES	COS(=O)OC
Canonical_SMILES	COS(=O)OC
InChI	1/C2H6O3S/c1-4-6(3)5-2/h1-2H3
InChI_3D	1S/C2H6O3S/c1-4-6(3)5-2/h1-2H3
AuxInfo	1/0/N:1,2,3,4,5,6/E:(1,2)(4,5)/rA:12nCCOOOSHHHHHH/rB:;;s1;s2;d3s4s5;s1;s1;s1;s2;s2;s2;/rC:;-1.7321,3,0;-1.7321,1,0;0,1,0;-.866,2.5,0;-.866,1.5,0;.5,0,0;0,-.5,0;-.5,0,0;-1.9821,2.567,0;-1.4821,3.433,0;-2.1651,3.25,0;
Duplicates	ChEBI48858
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000048750-0000048999/ChEBI48858.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000048750-0000048999/ChEBI48858.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000048750-0000048999/ChEBI48858.sdf