CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI184705 (99401)

Formula C₂H₃O₆S

MW 155.1

InChIKey KHEDIYCQDPMFKF-INPXNBOCNA-M

Entry_Date 2023-11-01

Net_Charge -1

Number_Atoms 13

Number_Heavy_Atoms 9

Number_Rings 0

Number_Bonds 12

Rotat_Bonds 5

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 6

HB_Donor 2

HB_Acceptor 5

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP -2.14

logP -0.0288

PSA 109.28

MR 25.1206

ABS 0.56

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -303.94967

PM7_Total_Energy_ev -2237.3484

PM7_Electronic_Energy_ev -8835.21734

PM7_Dipole_Debye 4.43415

PM7_Point_Group C1

PM7_HOMO_Energy_ev -5.88

PM7_LUMO_Energy_ev 3.862

PM7_COSMO_Area_square_ang 141.96

PM7_COSMO_Volue_cubic_ang 134.59

PM7_Electron_Affinity_ev -3.862

PM7_Ionization_Energy_ev 5.88

PM7_Energy_Gap_ev 9.742

PM7_Global_Hardness_ev 4.871

PM7_Global_Softness_ev 0.20529665366454528

PM7_Chemical_Potential_ev -1.009

PM7_Electronigativity_ev 1.009

PM7_Back_Donation_Energy_ev -1.21775

PM7_Electrophilicity_ev 0.10450431122972696

OPENEYE_Name 2-sulfooxyacetate

SMILES C(=O)(COS(=O)(=O)O)[O-]

Canonical_SMILES OC(=O)COS(=O)(=O)O

InChI 1/C2H4O6S/c3-2(4)1-8-9(5,6)7/h1H2,(H,3,4)(H,5,6,7)/p-1/fC2H3O6S/h5H/q-1

InChI_3D 1S/C2H4O6S/c3-2(4)1-8-9(5,6)7/h1H2,(H,3,4)(H,5,6,7)

AuxInfo 1/1/N:2,1,3,4,5,6,7,8,9/E:(3,4)(5,6,7)/F:2,1,3,4,7,5,6,8,9/E:(3,4)(6,7)/CRV:9.6/rA:12nCCO-OOOOOSHHH/rB:s1;s1;d1;;;;s2;d5d6s7s8;s2;s2;s7;/rC:;-.5,-.866,0;-.5,.866,0;1,0,0;-.634,-3.0981,0;-2.366,-2.0981,0;-2,-3.4641,0;-1,-1.7321,0;-1.5,-2.5981,0;-.067,-1.116,0;-.933,-.616,0;-1.75,-3.8971,0;

Duplicates ChEBI184705

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184500-0000184749/ChEBI184705.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184500-0000184749/ChEBI184705.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184500-0000184749/ChEBI184705.sdf

Formula	C₂H₃O₆S
MW	155.1
InChIKey	KHEDIYCQDPMFKF-INPXNBOCNA-M
Entry_Date	2023-11-01
Net_Charge	-1
Number_Atoms	13
Number_Heavy_Atoms	9
Number_Rings	0
Number_Bonds	12
Rotat_Bonds	5
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	6
HB_Donor	2
HB_Acceptor	5
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	-2.14
logP	-0.0288
PSA	109.28
MR	25.1206
ABS	0.56
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-303.94967
PM7_Total_Energy_ev	-2237.3484
PM7_Electronic_Energy_ev	-8835.21734
PM7_Dipole_Debye	4.43415
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-5.88
PM7_LUMO_Energy_ev	3.862
PM7_COSMO_Area_square_ang	141.96
PM7_COSMO_Volue_cubic_ang	134.59
PM7_Electron_Affinity_ev	-3.862
PM7_Ionization_Energy_ev	5.88
PM7_Energy_Gap_ev	9.742
PM7_Global_Hardness_ev	4.871
PM7_Global_Softness_ev	0.20529665366454528
PM7_Chemical_Potential_ev	-1.009
PM7_Electronigativity_ev	1.009
PM7_Back_Donation_Energy_ev	-1.21775
PM7_Electrophilicity_ev	0.10450431122972696
OPENEYE_Name	2-sulfooxyacetate
SMILES	C(=O)(COS(=O)(=O)O)[O-]
Canonical_SMILES	OC(=O)COS(=O)(=O)O
InChI	1/C2H4O6S/c3-2(4)1-8-9(5,6)7/h1H2,(H,3,4)(H,5,6,7)/p-1/fC2H3O6S/h5H/q-1
InChI_3D	1S/C2H4O6S/c3-2(4)1-8-9(5,6)7/h1H2,(H,3,4)(H,5,6,7)
AuxInfo	1/1/N:2,1,3,4,5,6,7,8,9/E:(3,4)(5,6,7)/F:2,1,3,4,7,5,6,8,9/E:(3,4)(6,7)/CRV:9.6/rA:12nCCO-OOOOOSHHH/rB:s1;s1;d1;;;;s2;d5d6s7s8;s2;s2;s7;/rC:;-.5,-.866,0;-.5,.866,0;1,0,0;-.634,-3.0981,0;-2.366,-2.0981,0;-2,-3.4641,0;-1,-1.7321,0;-1.5,-2.5981,0;-.067,-1.116,0;-.933,-.616,0;-1.75,-3.8971,0;
Duplicates	ChEBI184705
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184500-0000184749/ChEBI184705.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184500-0000184749/ChEBI184705.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184500-0000184749/ChEBI184705.sdf