CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI50519 (14426)

Formula C₂H₄O₅S

MW 140.11

InChIKey AGGIJOLULBJGTQ-URFANOEDNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 12

Number_Heavy_Atoms 8

Number_Rings 0

Number_Bonds 11

Rotat_Bonds 4

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 5

HB_Donor 2

HB_Acceptor 5

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP -1.92

logP 0.0396

PSA 100.05

MR 24.0356

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -213.84738

PM7_Total_Energy_ev -1953.36751

PM7_Electronic_Energy_ev -7313.03841

PM7_Dipole_Debye 4.29991

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.886

PM7_LUMO_Energy_ev 0.082

PM7_COSMO_Area_square_ang 139.12

PM7_COSMO_Volue_cubic_ang 130.03

PM7_Electron_Affinity_ev -0.082

PM7_Ionization_Energy_ev 11.886

PM7_Energy_Gap_ev 11.968

PM7_Global_Hardness_ev 5.984

PM7_Global_Softness_ev 0.16711229946524064

PM7_Chemical_Potential_ev -5.902

PM7_Electronigativity_ev 5.902

PM7_Back_Donation_Energy_ev -1.496

PM7_Electrophilicity_ev 2.910561831550802

OPENEYE_Name 2-sulfoacetic acid

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

Canonical_SMILES OC(=O)CS(=O)(=O)O

InChI 1/C2H4O5S/c3-2(4)1-8(5,6)7/h1H2,(H,3,4)(H,5,6,7)/f/h3,5H

InChI_3D 1S/C2H4O5S/c3-2(4)1-8(5,6)7/h1H2,(H,3,4)(H,5,6,7)

AuxInfo 1/1/N:2,1,3,6,4,5,7,8/E:(3,4)(5,6,7)/F:2,1,6,3,7,4,5,8/E:(6,7)/CRV:8.6/rA:12nCCOOOOOSHHHH/rB:s1;d1;;;s1;;s2d4d5s7;s2;s2;s6;s7;/rC:;-.5,-.866,0;1,0,0;-.134,-2.2321,0;-1.866,-1.2321,0;-.5,.866,0;-1.5,-2.5981,0;-1,-1.7321,0;-.067,-1.116,0;-.933,-.616,0;-.25,1.299,0;-1.25,-3.0311,0;

Duplicates ChEBI50519

mol2_Path /CCDB/ChEBI/Database/Compound-0000050000-0000099999/Compound-0000050500-0000050749/ChEBI50519.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000050000-0000099999/Compound-0000050500-0000050749/ChEBI50519.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000050000-0000099999/Compound-0000050500-0000050749/ChEBI50519.sdf

Formula	C₂H₄O₅S
MW	140.11
InChIKey	AGGIJOLULBJGTQ-URFANOEDNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	12
Number_Heavy_Atoms	8
Number_Rings	0
Number_Bonds	11
Rotat_Bonds	4
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	5
HB_Donor	2
HB_Acceptor	5
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	-1.92
logP	0.0396
PSA	100.05
MR	24.0356
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-213.84738
PM7_Total_Energy_ev	-1953.36751
PM7_Electronic_Energy_ev	-7313.03841
PM7_Dipole_Debye	4.29991
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.886
PM7_LUMO_Energy_ev	0.082
PM7_COSMO_Area_square_ang	139.12
PM7_COSMO_Volue_cubic_ang	130.03
PM7_Electron_Affinity_ev	-0.082
PM7_Ionization_Energy_ev	11.886
PM7_Energy_Gap_ev	11.968
PM7_Global_Hardness_ev	5.984
PM7_Global_Softness_ev	0.16711229946524064
PM7_Chemical_Potential_ev	-5.902
PM7_Electronigativity_ev	5.902
PM7_Back_Donation_Energy_ev	-1.496
PM7_Electrophilicity_ev	2.910561831550802
OPENEYE_Name	2-sulfoacetic acid
SMILES	C(=O)(CS(=O)(=O)O)O
Canonical_SMILES	OC(=O)CS(=O)(=O)O
InChI	1/C2H4O5S/c3-2(4)1-8(5,6)7/h1H2,(H,3,4)(H,5,6,7)/f/h3,5H
InChI_3D	1S/C2H4O5S/c3-2(4)1-8(5,6)7/h1H2,(H,3,4)(H,5,6,7)
AuxInfo	1/1/N:2,1,3,6,4,5,7,8/E:(3,4)(5,6,7)/F:2,1,6,3,7,4,5,8/E:(6,7)/CRV:8.6/rA:12nCCOOOOOSHHHH/rB:s1;d1;;;s1;;s2d4d5s7;s2;s2;s6;s7;/rC:;-.5,-.866,0;1,0,0;-.134,-2.2321,0;-1.866,-1.2321,0;-.5,.866,0;-1.5,-2.5981,0;-1,-1.7321,0;-.067,-1.116,0;-.933,-.616,0;-.25,1.299,0;-1.25,-3.0311,0;
Duplicates	ChEBI50519
mol2_Path	/CCDB/ChEBI/Database/Compound-0000050000-0000099999/Compound-0000050500-0000050749/ChEBI50519.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000050000-0000099999/Compound-0000050500-0000050749/ChEBI50519.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000050000-0000099999/Compound-0000050500-0000050749/ChEBI50519.sdf