CompChem-Database: compound details

CompChem-Database: details for selected entry

DB13330_m2 (11068)

Formula CH₃O₄S

MW 111.09

InChIKey JZMJDSHXVKJFKW-WMKUCDNENA-M

Entry_Date 2023-09-01

Net_Charge -1

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 0

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP -2.35

logP 0.5164

PSA 71.98

MR 18.5418

ABS 0.85

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -209.59449

PM7_Total_Energy_ev -1523.26054

PM7_Electronic_Energy_ev -4968.43175

PM7_Dipole_Debye 4.7389

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -5.678

PM7_LUMO_Energy_ev 6.25

PM7_COSMO_Area_square_ang 115.28

PM7_COSMO_Volue_cubic_ang 101.73

PM7_Electron_Affinity_ev -6.25

PM7_Ionization_Energy_ev 5.678

PM7_Energy_Gap_ev 11.928

PM7_Global_Hardness_ev 5.964

PM7_Global_Softness_ev 0.1676727028839705

PM7_Chemical_Potential_ev 0.286

PM7_Electronigativity_ev -0.286

PM7_Back_Donation_Energy_ev -1.491

PM7_Electrophilicity_ev 0.006857478202548625

OPENEYE_Name methyl 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)/p-1/fCH3O4S/q-1

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:m/E:m/CRV:6.6/rA:9nCO-OOOSHHH/rB:;;;s1;s2d3d4s5;s1;s1;s1;/rC:;0,3,0;1,2,0;-1,2,0;0,1,0;0,2,0;.5,0,0;0,-.5,0;-.5,0,0;

Duplicates DB13330_m2

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013250-0000013499/DB13330_m2.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013250-0000013499/DB13330_m2.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013250-0000013499/DB13330_m2.sdf

Formula	CH₃O₄S
MW	111.09
InChIKey	JZMJDSHXVKJFKW-WMKUCDNENA-M
Entry_Date	2023-09-01
Net_Charge	-1
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	0
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	-2.35
logP	0.5164
PSA	71.98
MR	18.5418
ABS	0.85
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-209.59449
PM7_Total_Energy_ev	-1523.26054
PM7_Electronic_Energy_ev	-4968.43175
PM7_Dipole_Debye	4.7389
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-5.678
PM7_LUMO_Energy_ev	6.25
PM7_COSMO_Area_square_ang	115.28
PM7_COSMO_Volue_cubic_ang	101.73
PM7_Electron_Affinity_ev	-6.25
PM7_Ionization_Energy_ev	5.678
PM7_Energy_Gap_ev	11.928
PM7_Global_Hardness_ev	5.964
PM7_Global_Softness_ev	0.1676727028839705
PM7_Chemical_Potential_ev	0.286
PM7_Electronigativity_ev	-0.286
PM7_Back_Donation_Energy_ev	-1.491
PM7_Electrophilicity_ev	0.006857478202548625
OPENEYE_Name	methyl 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)/p-1/fCH3O4S/q-1
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:m/E:m/CRV:6.6/rA:9nCO-OOOSHHH/rB:;;;s1;s2d3d4s5;s1;s1;s1;/rC:;0,3,0;1,2,0;-1,2,0;0,1,0;0,2,0;.5,0,0;0,-.5,0;-.5,0,0;
Duplicates	DB13330_m2
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013250-0000013499/DB13330_m2.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013250-0000013499/DB13330_m2.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013250-0000013499/DB13330_m2.sdf