CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI17121 (6149)

Formula C₃O₅

MW 116.03

InChIKey XEEVLJKYYUVTRC-SOJQELHGNA-L

Entry_Date 2023-11-01

Net_Charge -2

Number_Atoms 10

Number_Heavy_Atoms 8

Number_Rings 0

Number_Bonds 9

Rotat_Bonds 4

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 5

HB_Donor 2

HB_Acceptor 5

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP -0.9

logP -1.2753

PSA 91.67

MR 20.2786

ABS 0.56

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -189.59634

PM7_Total_Energy_ev -1845.06985

PM7_Electronic_Energy_ev -6040.79838

PM7_Dipole_Debye 2.10604

PM7_Point_Group C2

PM7_HOMO_Energy_ev -0.506

PM7_LUMO_Energy_ev 8.331

PM7_COSMO_Area_square_ang 126.65

PM7_COSMO_Volue_cubic_ang 112.68

PM7_Electron_Affinity_ev -8.331

PM7_Ionization_Energy_ev 0.506

PM7_Energy_Gap_ev 8.837

PM7_Global_Hardness_ev 4.4185

PM7_Global_Softness_ev 0.22632114971144054

PM7_Chemical_Potential_ev 3.9125

PM7_Electronigativity_ev -3.9125

PM7_Back_Donation_Energy_ev -1.104625

PM7_Electrophilicity_ev 1.7322231809437592

OPENEYE_Name 2-oxopropanedioate

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

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

InChI 1/C3H2O5/c4-1(2(5)6)3(7)8/h(H,5,6)(H,7,8)/p-2/fC3O5/q-2

InChI_3D 1S/C3H2O5/c4-1(2(5)6)3(7)8/h(H,5,6)(H,7,8)

AuxInfo 1/1/N:1,2,3,6,4,7,5,8/E:(2,3)(5,6,7,8)/gE:(1,2)/F:m/E:m/rA:8nCCCO-O-OOO/rB:s1;s1;s2;s3;d1;d2;d3;/rC:;-.5,-.866,0;-.5,.866,0;0,-1.7321,0;0,1.7321,0;1,0,0;-1.5,-.866,0;-1.5,.866,0;

Duplicates ChEBI17121

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000017000-0000017249/ChEBI17121.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000017000-0000017249/ChEBI17121.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000017000-0000017249/ChEBI17121.sdf

Formula	C₃O₅
MW	116.03
InChIKey	XEEVLJKYYUVTRC-SOJQELHGNA-L
Entry_Date	2023-11-01
Net_Charge	-2
Number_Atoms	10
Number_Heavy_Atoms	8
Number_Rings	0
Number_Bonds	9
Rotat_Bonds	4
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	5
HB_Donor	2
HB_Acceptor	5
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	-0.9
logP	-1.2753
PSA	91.67
MR	20.2786
ABS	0.56
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-189.59634
PM7_Total_Energy_ev	-1845.06985
PM7_Electronic_Energy_ev	-6040.79838
PM7_Dipole_Debye	2.10604
PM7_Point_Group	C2
PM7_HOMO_Energy_ev	-0.506
PM7_LUMO_Energy_ev	8.331
PM7_COSMO_Area_square_ang	126.65
PM7_COSMO_Volue_cubic_ang	112.68
PM7_Electron_Affinity_ev	-8.331
PM7_Ionization_Energy_ev	0.506
PM7_Energy_Gap_ev	8.837
PM7_Global_Hardness_ev	4.4185
PM7_Global_Softness_ev	0.22632114971144054
PM7_Chemical_Potential_ev	3.9125
PM7_Electronigativity_ev	-3.9125
PM7_Back_Donation_Energy_ev	-1.104625
PM7_Electrophilicity_ev	1.7322231809437592
OPENEYE_Name	2-oxopropanedioate
SMILES	C(=O)(C(=O)[O-])C(=O)[O-]
Canonical_SMILES	O=C(C(=O)O)C(=O)O
InChI	1/C3H2O5/c4-1(2(5)6)3(7)8/h(H,5,6)(H,7,8)/p-2/fC3O5/q-2
InChI_3D	1S/C3H2O5/c4-1(2(5)6)3(7)8/h(H,5,6)(H,7,8)
AuxInfo	1/1/N:1,2,3,6,4,7,5,8/E:(2,3)(5,6,7,8)/gE:(1,2)/F:m/E:m/rA:8nCCCO-O-OOO/rB:s1;s1;s2;s3;d1;d2;d3;/rC:;-.5,-.866,0;-.5,.866,0;0,-1.7321,0;0,1.7321,0;1,0,0;-1.5,-.866,0;-1.5,.866,0;
Duplicates	ChEBI17121
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000017000-0000017249/ChEBI17121.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000017000-0000017249/ChEBI17121.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000017000-0000017249/ChEBI17121.sdf