CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI46904 (13728)

Formula C₂HO₄

MW 89.03

InChIKey MUBZPKHOEPUJKR-OWUNWUEDNA-M

Entry_Date 2023-11-01

Net_Charge -1

Number_Atoms 8

Number_Heavy_Atoms 6

Number_Rings 0

Number_Bonds 7

Rotat_Bonds 3

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 4

HB_Donor 2

HB_Acceptor 4

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP -1.18

logP -0.8444

PSA 74.6

MR 15.2716

ABS 0.56

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -205.91529

PM7_Total_Energy_ev -1442.45251

PM7_Electronic_Energy_ev -4247.51744

PM7_Dipole_Debye 2.93865

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -5.131

PM7_LUMO_Energy_ev 4.659

PM7_COSMO_Area_square_ang 102.47

PM7_COSMO_Volue_cubic_ang 85.9

PM7_Electron_Affinity_ev -4.659

PM7_Ionization_Energy_ev 5.131

PM7_Energy_Gap_ev 9.79

PM7_Global_Hardness_ev 4.895

PM7_Global_Softness_ev 0.20429009193054137

PM7_Chemical_Potential_ev -0.236

PM7_Electronigativity_ev 0.236

PM7_Back_Donation_Energy_ev -1.22375

PM7_Electrophilicity_ev 0.005689070480081716

OPENEYE_Name 2-hydroxy-2-oxo-acetate

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

Canonical_SMILES OC(=O)C(=O)O

InChI 1/C2H2O4/c3-1(4)2(5)6/h(H,3,4)(H,5,6)/p-1/fC2HO4/h3H/q-1

InChI_3D 1S/C2H2O4/c3-1(4)2(5)6/h(H,3,4)(H,5,6)

AuxInfo 1/1/N:1,2,3,4,5,6/E:(1,2)(3,4,5,6)/gE:(1,2)/F:2,1,6,5,3,4/E:(5,6)/rA:7nCCO-OOOH/rB:s1;s1;d1;d2;s2;s6;/rC:;-.5,-.866,0;-.5,.866,0;1,0,0;-1.5,-.866,0;0,-1.7321,0;-.25,-2.1651,0;

Duplicates ChEBI46904;ChEBI180627_m1

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000046750-0000046999/ChEBI46904.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000046750-0000046999/ChEBI46904.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000046750-0000046999/ChEBI46904.sdf

Formula	C₂HO₄
MW	89.03
InChIKey	MUBZPKHOEPUJKR-OWUNWUEDNA-M
Entry_Date	2023-11-01
Net_Charge	-1
Number_Atoms	8
Number_Heavy_Atoms	6
Number_Rings	0
Number_Bonds	7
Rotat_Bonds	3
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	4
HB_Donor	2
HB_Acceptor	4
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	-1.18
logP	-0.8444
PSA	74.6
MR	15.2716
ABS	0.56
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-205.91529
PM7_Total_Energy_ev	-1442.45251
PM7_Electronic_Energy_ev	-4247.51744
PM7_Dipole_Debye	2.93865
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-5.131
PM7_LUMO_Energy_ev	4.659
PM7_COSMO_Area_square_ang	102.47
PM7_COSMO_Volue_cubic_ang	85.9
PM7_Electron_Affinity_ev	-4.659
PM7_Ionization_Energy_ev	5.131
PM7_Energy_Gap_ev	9.79
PM7_Global_Hardness_ev	4.895
PM7_Global_Softness_ev	0.20429009193054137
PM7_Chemical_Potential_ev	-0.236
PM7_Electronigativity_ev	0.236
PM7_Back_Donation_Energy_ev	-1.22375
PM7_Electrophilicity_ev	0.005689070480081716
OPENEYE_Name	2-hydroxy-2-oxo-acetate
SMILES	C(=O)(C(=O)O)[O-]
Canonical_SMILES	OC(=O)C(=O)O
InChI	1/C2H2O4/c3-1(4)2(5)6/h(H,3,4)(H,5,6)/p-1/fC2HO4/h3H/q-1
InChI_3D	1S/C2H2O4/c3-1(4)2(5)6/h(H,3,4)(H,5,6)
AuxInfo	1/1/N:1,2,3,4,5,6/E:(1,2)(3,4,5,6)/gE:(1,2)/F:2,1,6,5,3,4/E:(5,6)/rA:7nCCO-OOOH/rB:s1;s1;d1;d2;s2;s6;/rC:;-.5,-.866,0;-.5,.866,0;1,0,0;-1.5,-.866,0;0,-1.7321,0;-.25,-2.1651,0;
Duplicates	ChEBI46904;ChEBI180627_m1
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000046750-0000046999/ChEBI46904.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000046750-0000046999/ChEBI46904.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000046750-0000046999/ChEBI46904.sdf