CompChem-Database: compound details

CompChem-Database: details for selected entry

DB04359 (4673)

Formula C₂H₄O₃S

MW 108.11

InChIKey NLVXSWCKKBEXTG-TULZNQERNA-N

Entry_Date 2023-09-01

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 3

HB_Donor 1

HB_Acceptor 3

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP -1.13

logP 1.0985

PSA 62.75

MR 21.7898

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -109.25759

PM7_Total_Energy_ev -1361.82109

PM7_Electronic_Energy_ev -4543.23897

PM7_Dipole_Debye 3.20263

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.425

PM7_LUMO_Energy_ev -0.348

PM7_COSMO_Area_square_ang 122.43

PM7_COSMO_Volue_cubic_ang 109.82

PM7_Electron_Affinity_ev 0.348

PM7_Ionization_Energy_ev 11.425

PM7_Energy_Gap_ev 11.077

PM7_Global_Hardness_ev 5.5385

PM7_Global_Softness_ev 0.18055430170623815

PM7_Chemical_Potential_ev -5.8865

PM7_Electronigativity_ev 5.8865

PM7_Back_Donation_Energy_ev -1.384625

PM7_Electrophilicity_ev 3.128182924076916

OPENEYE_Name ethenesulfonic acid

SMILES C=CS(=O)(=O)O

Canonical_SMILES C=CS(=O)(=O)O

InChI 1/C2H4O3S/c1-2-6(3,4)5/h2H,1H2,(H,3,4,5)/f/h3H

InChI_3D 1S/C2H4O3S/c1-2-6(3,4)5/h2H,1H2,(H,3,4,5)

AuxInfo 1/1/N:1,2,3,4,5,6/E:(3,4,5)/F:1,2,5,3,4,6/E:(4,5)/CRV:6.6/rA:10nCCOOOSHHHH/rB:d1;;;;s2d3d4s5;s1;s1;s2;s5;/rC:;1,0,0;.634,1.366,0;2.366,.366,0;2,1.7321,0;1.5,.866,0;-.25,-.433,0;-.25,.433,0;1.25,-.433,0;1.75,2.1651,0;

Duplicates DB04359

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004250-0000004499/DB04359.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004250-0000004499/DB04359.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004250-0000004499/DB04359.sdf

Formula	C₂H₄O₃S
MW	108.11
InChIKey	NLVXSWCKKBEXTG-TULZNQERNA-N
Entry_Date	2023-09-01
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	3
HB_Donor	1
HB_Acceptor	3
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	-1.13
logP	1.0985
PSA	62.75
MR	21.7898
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-109.25759
PM7_Total_Energy_ev	-1361.82109
PM7_Electronic_Energy_ev	-4543.23897
PM7_Dipole_Debye	3.20263
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.425
PM7_LUMO_Energy_ev	-0.348
PM7_COSMO_Area_square_ang	122.43
PM7_COSMO_Volue_cubic_ang	109.82
PM7_Electron_Affinity_ev	0.348
PM7_Ionization_Energy_ev	11.425
PM7_Energy_Gap_ev	11.077
PM7_Global_Hardness_ev	5.5385
PM7_Global_Softness_ev	0.18055430170623815
PM7_Chemical_Potential_ev	-5.8865
PM7_Electronigativity_ev	5.8865
PM7_Back_Donation_Energy_ev	-1.384625
PM7_Electrophilicity_ev	3.128182924076916
OPENEYE_Name	ethenesulfonic acid
SMILES	C=CS(=O)(=O)O
Canonical_SMILES	C=CS(=O)(=O)O
InChI	1/C2H4O3S/c1-2-6(3,4)5/h2H,1H2,(H,3,4,5)/f/h3H
InChI_3D	1S/C2H4O3S/c1-2-6(3,4)5/h2H,1H2,(H,3,4,5)
AuxInfo	1/1/N:1,2,3,4,5,6/E:(3,4,5)/F:1,2,5,3,4,6/E:(4,5)/CRV:6.6/rA:10nCCOOOSHHHH/rB:d1;;;;s2d3d4s5;s1;s1;s2;s5;/rC:;1,0,0;.634,1.366,0;2.366,.366,0;2,1.7321,0;1.5,.866,0;-.25,-.433,0;-.25,.433,0;1.25,-.433,0;1.75,2.1651,0;
Duplicates	DB04359
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004250-0000004499/DB04359.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004250-0000004499/DB04359.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004250-0000004499/DB04359.sdf