CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI189857 (103978)

Formula C₄H₇O₆S

MW 183.16

InChIKey PJVQIWBXSIOYLU-KYOGQJPXNA-M

Entry_Date 2023-11-01

Net_Charge -1

Number_Atoms 19

Number_Heavy_Atoms 11

Number_Rings 0

Number_Bonds 18

Rotat_Bonds 7

Unbranched_Chain 2

Chiral_Centers 2

ONatoms 6

HB_Donor 3

HB_Acceptor 6

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 6

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP -3.76

logP -1.1243

PSA 120.28

MR 34.4014

ABS 0.56

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -295.09509

PM7_Total_Energy_ev -2536.522

PM7_Electronic_Energy_ev -11736.33795

PM7_Dipole_Debye 5.78209

PM7_Point_Group C1

PM7_HOMO_Energy_ev -6.36

PM7_LUMO_Energy_ev 3.643

PM7_COSMO_Area_square_ang 172.3

PM7_COSMO_Volue_cubic_ang 179.37

PM7_Electron_Affinity_ev -3.643

PM7_Ionization_Energy_ev 6.36

PM7_Energy_Gap_ev 10.003

PM7_Global_Hardness_ev 5.0015

PM7_Global_Softness_ev 0.19994001799460162

PM7_Chemical_Potential_ev -1.3585

PM7_Electronigativity_ev 1.3585

PM7_Back_Donation_Energy_ev -1.250375

PM7_Electrophilicity_ev 0.18449687593721883

OPENEYE_Name (2~{S},3~{R})-2,3-dihydroxy-4-oxo-butane-1-sulfonate

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

Canonical_SMILES O=C[C@@H]([C@@H](CS(=O)(=O)O)O)O

InChI 1/C4H8O6S/c5-1-3(6)4(7)2-11(8,9)10/h1,3-4,6-7H,2H2,(H,8,9,10)/p-1/fC4H7O6S/q-1

InChI_3D 1S/C4H8O6S/c5-1-3(6)4(7)2-11(8,9)10/h1,3-4,6-7H,2H2,(H,8,9,10)/t3-,4+/m0/s1

AuxInfo 1/1/N:1,2,3,4,6,9,10,5,7,8,11/E:(8,9,10)/F:m/E:m/CRV:11.6/rA:18cCCCCO-OOOOOSHHHHHHH/rB:;s1;s2s3;;d1;;;s3;s4;s2s5d7d8;s1;s2;s2;s3;s4;s9;s10;/rC:;-1.5,-2.5981,0;-.5,-.866,0;-1,-1.7321,0;-2.5,-4.3301,0;1,0,0;-1.134,-3.9641,0;-2.866,-2.9641,0;.366,-1.366,0;-1.866,-1.2321,0;-2,-3.4641,0;-.25,.433,0;-1.067,-2.8481,0;-1.933,-2.3481,0;-.933,-.616,0;-.567,-1.9821,0;.799,-1.116,0;-2.299,-1.4821,0;

Duplicates ChEBI189857;ChEBI190015_t1

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189750-0000189999/ChEBI189857.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189750-0000189999/ChEBI189857.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189750-0000189999/ChEBI189857.sdf

Formula	C₄H₇O₆S
MW	183.16
InChIKey	PJVQIWBXSIOYLU-KYOGQJPXNA-M
Entry_Date	2023-11-01
Net_Charge	-1
Number_Atoms	19
Number_Heavy_Atoms	11
Number_Rings	0
Number_Bonds	18
Rotat_Bonds	7
Unbranched_Chain	2
Chiral_Centers	2
ONatoms	6
HB_Donor	3
HB_Acceptor	6
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	6
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	-3.76
logP	-1.1243
PSA	120.28
MR	34.4014
ABS	0.56
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-295.09509
PM7_Total_Energy_ev	-2536.522
PM7_Electronic_Energy_ev	-11736.33795
PM7_Dipole_Debye	5.78209
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-6.36
PM7_LUMO_Energy_ev	3.643
PM7_COSMO_Area_square_ang	172.3
PM7_COSMO_Volue_cubic_ang	179.37
PM7_Electron_Affinity_ev	-3.643
PM7_Ionization_Energy_ev	6.36
PM7_Energy_Gap_ev	10.003
PM7_Global_Hardness_ev	5.0015
PM7_Global_Softness_ev	0.19994001799460162
PM7_Chemical_Potential_ev	-1.3585
PM7_Electronigativity_ev	1.3585
PM7_Back_Donation_Energy_ev	-1.250375
PM7_Electrophilicity_ev	0.18449687593721883
OPENEYE_Name	(2~{S},3~{R})-2,3-dihydroxy-4-oxo-butane-1-sulfonate
SMILES	C(=O)C(C(CS(=O)(=O)[O-])O)O
Canonical_SMILES	O=C[C@@H]([C@@H](CS(=O)(=O)O)O)O
InChI	1/C4H8O6S/c5-1-3(6)4(7)2-11(8,9)10/h1,3-4,6-7H,2H2,(H,8,9,10)/p-1/fC4H7O6S/q-1
InChI_3D	1S/C4H8O6S/c5-1-3(6)4(7)2-11(8,9)10/h1,3-4,6-7H,2H2,(H,8,9,10)/t3-,4+/m0/s1
AuxInfo	1/1/N:1,2,3,4,6,9,10,5,7,8,11/E:(8,9,10)/F:m/E:m/CRV:11.6/rA:18cCCCCO-OOOOOSHHHHHHH/rB:;s1;s2s3;;d1;;;s3;s4;s2s5d7d8;s1;s2;s2;s3;s4;s9;s10;/rC:;-1.5,-2.5981,0;-.5,-.866,0;-1,-1.7321,0;-2.5,-4.3301,0;1,0,0;-1.134,-3.9641,0;-2.866,-2.9641,0;.366,-1.366,0;-1.866,-1.2321,0;-2,-3.4641,0;-.25,.433,0;-1.067,-2.8481,0;-1.933,-2.3481,0;-.933,-.616,0;-.567,-1.9821,0;.799,-1.116,0;-2.299,-1.4821,0;
Duplicates	ChEBI189857;ChEBI190015_t1
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189750-0000189999/ChEBI189857.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189750-0000189999/ChEBI189857.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189750-0000189999/ChEBI189857.sdf