CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI17760 (6608)

Formula CH₄O₄S

MW 112.1

InChIKey JZMJDSHXVKJFKW-QEZKKOIZNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 10

Number_Heavy_Atoms 6

Number_Rings 0

Number_Bonds 9

Rotat_Bonds 2

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 4

HB_Donor 1

HB_Acceptor 3

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP -1.68

logP 0.5164

PSA 71.98

MR 18.5418

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -166.24832

PM7_Total_Energy_ev -1534.70578

PM7_Electronic_Energy_ev -5143.35086

PM7_Dipole_Debye 3.4076

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.751

PM7_LUMO_Energy_ev -0.216

PM7_COSMO_Area_square_ang 118.9

PM7_COSMO_Volue_cubic_ang 105.27

PM7_Electron_Affinity_ev 0.216

PM7_Ionization_Energy_ev 11.751

PM7_Energy_Gap_ev 11.535

PM7_Global_Hardness_ev 5.7675

PM7_Global_Softness_ev 0.17338534893801474

PM7_Chemical_Potential_ev -5.9835

PM7_Electronigativity_ev 5.9835

PM7_Back_Donation_Energy_ev -1.441875

PM7_Electrophilicity_ev 3.103794733420026

OPENEYE_Name methyl hydrogen sulfate

SMILES COS(=O)(=O)O

Canonical_SMILES COS(=O)(=O)O

InChI 1/CH4O4S/c1-5-6(2,3)4/h1H3,(H,2,3,4)/f/h2H

InChI_3D 1S/CH4O4S/c1-5-6(2,3)4/h1H3,(H,2,3,4)

AuxInfo 1/1/N:1,2,3,4,5,6/E:(2,3,4)/F:1,4,2,3,5,6/E:(3,4)/CRV:6.6/rA:10nCOOOOSHHHH/rB:;;;s1;d2d3s4s5;s1;s1;s1;s4;/rC:;-1,2,0;1,2,0;0,3,0;0,1,0;0,2,0;.5,0,0;0,-.5,0;-.5,0,0;-.433,3.25,0;

Duplicates ChEBI17760

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000017750-0000017999/ChEBI17760.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000017750-0000017999/ChEBI17760.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000017750-0000017999/ChEBI17760.sdf

Formula	CH₄O₄S
MW	112.1
InChIKey	JZMJDSHXVKJFKW-QEZKKOIZNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	10
Number_Heavy_Atoms	6
Number_Rings	0
Number_Bonds	9
Rotat_Bonds	2
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	4
HB_Donor	1
HB_Acceptor	3
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	-1.68
logP	0.5164
PSA	71.98
MR	18.5418
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-166.24832
PM7_Total_Energy_ev	-1534.70578
PM7_Electronic_Energy_ev	-5143.35086
PM7_Dipole_Debye	3.4076
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.751
PM7_LUMO_Energy_ev	-0.216
PM7_COSMO_Area_square_ang	118.9
PM7_COSMO_Volue_cubic_ang	105.27
PM7_Electron_Affinity_ev	0.216
PM7_Ionization_Energy_ev	11.751
PM7_Energy_Gap_ev	11.535
PM7_Global_Hardness_ev	5.7675
PM7_Global_Softness_ev	0.17338534893801474
PM7_Chemical_Potential_ev	-5.9835
PM7_Electronigativity_ev	5.9835
PM7_Back_Donation_Energy_ev	-1.441875
PM7_Electrophilicity_ev	3.103794733420026
OPENEYE_Name	methyl hydrogen sulfate
SMILES	COS(=O)(=O)O
Canonical_SMILES	COS(=O)(=O)O
InChI	1/CH4O4S/c1-5-6(2,3)4/h1H3,(H,2,3,4)/f/h2H
InChI_3D	1S/CH4O4S/c1-5-6(2,3)4/h1H3,(H,2,3,4)
AuxInfo	1/1/N:1,2,3,4,5,6/E:(2,3,4)/F:1,4,2,3,5,6/E:(3,4)/CRV:6.6/rA:10nCOOOOSHHHH/rB:;;;s1;d2d3s4s5;s1;s1;s1;s4;/rC:;-1,2,0;1,2,0;0,3,0;0,1,0;0,2,0;.5,0,0;0,-.5,0;-.5,0,0;-.433,3.25,0;
Duplicates	ChEBI17760
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000017750-0000017999/ChEBI17760.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000017750-0000017999/ChEBI17760.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000017750-0000017999/ChEBI17760.sdf