CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI28679_t1 (8342)

Formula C₅H₅O₅

MW 145.09

InChIKey PVDSSUZMJQZMGJ-CXDXKDFFNA-M

Entry_Date 2023-11-01

Net_Charge -1

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 3

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 -1.21

logP -0.9257

PSA 94.83

MR 30.3804

ABS 0.56

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -240.36212

PM7_Total_Energy_ev -2159.93587

PM7_Electronic_Energy_ev -8720.07559

PM7_Dipole_Debye 9.12948

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -5.523

PM7_LUMO_Energy_ev 2.974

PM7_COSMO_Area_square_ang 163.11

PM7_COSMO_Volue_cubic_ang 153.82

PM7_Electron_Affinity_ev -2.974

PM7_Ionization_Energy_ev 5.523

PM7_Energy_Gap_ev 8.497

PM7_Global_Hardness_ev 4.2485

PM7_Global_Softness_ev 0.23537719195010004

PM7_Chemical_Potential_ev -1.2745

PM7_Electronigativity_ev 1.2745

PM7_Back_Donation_Energy_ev -1.062125

PM7_Electrophilicity_ev 0.1911675002942215

OPENEYE_Name (~{Z})-2,5-dihydroxy-4-oxo-pent-2-enoate

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

Canonical_SMILES OCC(=O)/C=C(/C(=O)O)O

InChI 1/C5H6O5/c6-2-3(7)1-4(8)5(9)10/h1,6,8H,2H2,(H,9,10)/p-1/fC5H5O5/q-1

InChI_3D 1S/C5H6O5/c6-2-3(7)1-4(8)5(9)10/h1,6,8H,2H2,(H,9,10)/b4-1-

AuxInfo 1/1/N:4,5,3,1,2,10,8,6,7,9/E:(9,10)/F:m/E:m/rA:15nCCCCCOOOO-OHHHHH/rB:s1;;w1s3;s3;s1;d2;d3;s2;s5;s4;s5;s5;s6;s10;/rC:;-.5,-.866,0;1.5,-.866,0;1,0,0;2.5,-.866,0;-.5,.866,0;-1.5,-.866,0;1,-1.7321,0;0,-1.7321,0;3.5,-.866,0;1.25,.433,0;2.5,-.366,0;2.5,-1.366,0;-.25,1.299,0;3.75,-.433,0;

Duplicates ChEBI28679_t1;ChEBI86001_t1

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000028500-0000028749/ChEBI28679_t1.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000028500-0000028749/ChEBI28679_t1.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000028500-0000028749/ChEBI28679_t1.sdf

Formula	C₅H₅O₅
MW	145.09
InChIKey	PVDSSUZMJQZMGJ-CXDXKDFFNA-M
Entry_Date	2023-11-01
Net_Charge	-1
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	3
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	-1.21
logP	-0.9257
PSA	94.83
MR	30.3804
ABS	0.56
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-240.36212
PM7_Total_Energy_ev	-2159.93587
PM7_Electronic_Energy_ev	-8720.07559
PM7_Dipole_Debye	9.12948
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-5.523
PM7_LUMO_Energy_ev	2.974
PM7_COSMO_Area_square_ang	163.11
PM7_COSMO_Volue_cubic_ang	153.82
PM7_Electron_Affinity_ev	-2.974
PM7_Ionization_Energy_ev	5.523
PM7_Energy_Gap_ev	8.497
PM7_Global_Hardness_ev	4.2485
PM7_Global_Softness_ev	0.23537719195010004
PM7_Chemical_Potential_ev	-1.2745
PM7_Electronigativity_ev	1.2745
PM7_Back_Donation_Energy_ev	-1.062125
PM7_Electrophilicity_ev	0.1911675002942215
OPENEYE_Name	(~{Z})-2,5-dihydroxy-4-oxo-pent-2-enoate
SMILES	C(=CC(=O)CO)(C(=O)[O-])O
Canonical_SMILES	OCC(=O)/C=C(/C(=O)O)O
InChI	1/C5H6O5/c6-2-3(7)1-4(8)5(9)10/h1,6,8H,2H2,(H,9,10)/p-1/fC5H5O5/q-1
InChI_3D	1S/C5H6O5/c6-2-3(7)1-4(8)5(9)10/h1,6,8H,2H2,(H,9,10)/b4-1-
AuxInfo	1/1/N:4,5,3,1,2,10,8,6,7,9/E:(9,10)/F:m/E:m/rA:15nCCCCCOOOO-OHHHHH/rB:s1;;w1s3;s3;s1;d2;d3;s2;s5;s4;s5;s5;s6;s10;/rC:;-.5,-.866,0;1.5,-.866,0;1,0,0;2.5,-.866,0;-.5,.866,0;-1.5,-.866,0;1,-1.7321,0;0,-1.7321,0;3.5,-.866,0;1.25,.433,0;2.5,-.366,0;2.5,-1.366,0;-.25,1.299,0;3.75,-.433,0;
Duplicates	ChEBI28679_t1;ChEBI86001_t1
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000028500-0000028749/ChEBI28679_t1.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000028500-0000028749/ChEBI28679_t1.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000028500-0000028749/ChEBI28679_t1.sdf