CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI28679_t0 (8341)

Formula C₅H₆O₅

MW 146.1

InChIKey PHPQIPPBBQUFII-BGGKNDAXNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 16

Number_Heavy_Atoms 10

Number_Rings 0

Number_Bonds 15

Rotat_Bonds 6

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 5

HB_Donor 2

HB_Acceptor 5

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP -2.51

logP -1.4084

PSA 91.67

MR 29.4826

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -194.80807

PM7_Total_Energy_ev -2171.40584

PM7_Electronic_Energy_ev -9212.75857

PM7_Dipole_Debye 0.4678

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.933

PM7_LUMO_Energy_ev -0.966

PM7_COSMO_Area_square_ang 162.87

PM7_COSMO_Volue_cubic_ang 161.38

PM7_Electron_Affinity_ev 0.966

PM7_Ionization_Energy_ev 10.933

PM7_Energy_Gap_ev 9.967

PM7_Global_Hardness_ev 4.9835

PM7_Global_Softness_ev 0.20066218521119694

PM7_Chemical_Potential_ev -5.9495

PM7_Electronigativity_ev 5.9495

PM7_Back_Donation_Energy_ev -1.245875

PM7_Electrophilicity_ev 3.5513745610514698

OPENEYE_Name 5-hydroxy-2,4-dioxo-pentanoic acid

SMILES C(=O)(C(=O)O)CC(=O)CO

Canonical_SMILES OCC(=O)CC(=O)C(=O)O

InChI 1/C5H6O5/c6-2-3(7)1-4(8)5(9)10/h6H,1-2H2,(H,9,10)/f/h9H

InChI_3D 1S/C5H6O5/c6-2-3(7)1-4(8)5(9)10/h6H,1-2H2,(H,9,10)

AuxInfo 1/1/N:4,5,3,1,2,10,8,6,7,9/E:(9,10)/F:4,5,3,1,2,10,8,6,9,7/rA:16nCCCCCOOOOOHHHHHH/rB:s1;;s1s3;s3;d1;d2;d3;s2;s5;s4;s4;s5;s5;s9;s10;/rC:;-.5,-.866,0;-1,1.7321,0;-.5,.866,0;-2,1.7321,0;1,0,0;-1.5,-.866,0;-.5,2.5981,0;0,-1.7321,0;-3,1.7321,0;-.933,.616,0;-.067,1.116,0;-2,1.2321,0;-2,2.2321,0;-.25,-2.1651,0;-3.25,1.299,0;

Duplicates ChEBI28679_t0

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000028500-0000028749/ChEBI28679_t0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000028500-0000028749/ChEBI28679_t0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000028500-0000028749/ChEBI28679_t0.sdf

Formula	C₅H₆O₅
MW	146.1
InChIKey	PHPQIPPBBQUFII-BGGKNDAXNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	16
Number_Heavy_Atoms	10
Number_Rings	0
Number_Bonds	15
Rotat_Bonds	6
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	5
HB_Donor	2
HB_Acceptor	5
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	-2.51
logP	-1.4084
PSA	91.67
MR	29.4826
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-194.80807
PM7_Total_Energy_ev	-2171.40584
PM7_Electronic_Energy_ev	-9212.75857
PM7_Dipole_Debye	0.4678
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.933
PM7_LUMO_Energy_ev	-0.966
PM7_COSMO_Area_square_ang	162.87
PM7_COSMO_Volue_cubic_ang	161.38
PM7_Electron_Affinity_ev	0.966
PM7_Ionization_Energy_ev	10.933
PM7_Energy_Gap_ev	9.967
PM7_Global_Hardness_ev	4.9835
PM7_Global_Softness_ev	0.20066218521119694
PM7_Chemical_Potential_ev	-5.9495
PM7_Electronigativity_ev	5.9495
PM7_Back_Donation_Energy_ev	-1.245875
PM7_Electrophilicity_ev	3.5513745610514698
OPENEYE_Name	5-hydroxy-2,4-dioxo-pentanoic acid
SMILES	C(=O)(C(=O)O)CC(=O)CO
Canonical_SMILES	OCC(=O)CC(=O)C(=O)O
InChI	1/C5H6O5/c6-2-3(7)1-4(8)5(9)10/h6H,1-2H2,(H,9,10)/f/h9H
InChI_3D	1S/C5H6O5/c6-2-3(7)1-4(8)5(9)10/h6H,1-2H2,(H,9,10)
AuxInfo	1/1/N:4,5,3,1,2,10,8,6,7,9/E:(9,10)/F:4,5,3,1,2,10,8,6,9,7/rA:16nCCCCCOOOOOHHHHHH/rB:s1;;s1s3;s3;d1;d2;d3;s2;s5;s4;s4;s5;s5;s9;s10;/rC:;-.5,-.866,0;-1,1.7321,0;-.5,.866,0;-2,1.7321,0;1,0,0;-1.5,-.866,0;-.5,2.5981,0;0,-1.7321,0;-3,1.7321,0;-.933,.616,0;-.067,1.116,0;-2,1.2321,0;-2,2.2321,0;-.25,-2.1651,0;-3.25,1.299,0;
Duplicates	ChEBI28679_t0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000028500-0000028749/ChEBI28679_t0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000028500-0000028749/ChEBI28679_t0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000028500-0000028749/ChEBI28679_t0.sdf