CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI2424_t1 (592)

Formula C₅H₅O₄

MW 129.09

InChIKey KRVSJZNRBRLLBG-SQAOBTPQNA-M

Entry_Date 2023-11-01

Net_Charge -1

Number_Atoms 15

Number_Heavy_Atoms 9

Number_Rings 0

Number_Bonds 14

Rotat_Bonds 4

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 -0.08

logP 0.1019

PSA 74.6

MR 29.2186

ABS 0.56

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -200.33425

PM7_Total_Energy_ev -1864.72935

PM7_Electronic_Energy_ev -7291.1747

PM7_Dipole_Debye 9.40911

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -5.271

PM7_LUMO_Energy_ev 3.426

PM7_COSMO_Area_square_ang 153.67

PM7_COSMO_Volue_cubic_ang 143.71

PM7_Electron_Affinity_ev -3.426

PM7_Ionization_Energy_ev 5.271

PM7_Energy_Gap_ev 8.697

PM7_Global_Hardness_ev 4.3485

PM7_Global_Softness_ev 0.22996435552489364

PM7_Chemical_Potential_ev -0.9225

PM7_Electronigativity_ev 0.9225

PM7_Back_Donation_Energy_ev -1.087125

PM7_Electrophilicity_ev 0.09785055191445326

OPENEYE_Name (~{Z})-2-hydroxy-4-oxo-pent-2-enoate

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

Canonical_SMILES CC(=O)/C=C(/C(=O)O)O

InChI 1/C5H6O4/c1-3(6)2-4(7)5(8)9/h2,7H,1H3,(H,8,9)/p-1/fC5H5O4/q-1

InChI_3D 1S/C5H6O4/c1-3(6)2-4(7)5(8)9/h2,7H,1H3,(H,8,9)/b4-2-

AuxInfo 1/1/N:4,5,3,1,2,8,6,7,9/E:(8,9)/F:m/E:m/rA:14nCCCCCOOOO-HHHHH/rB:s1;;s3;w1s3;s1;d2;d3;s2;s4;s4;s4;s5;s6;/rC:;-.5,-.866,0;1.5,.866,0;2.5,.866,0;1,0,0;-.5,.866,0;-1.5,-.866,0;1,1.7321,0;0,-1.7321,0;2.5,1.366,0;2.5,.366,0;3,.866,0;1.25,-.433,0;-.25,1.299,0;

Duplicates ChEBI2424_t1;ChEBI15360_t1

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000002250-0000002499/ChEBI2424_t1.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000002250-0000002499/ChEBI2424_t1.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000002250-0000002499/ChEBI2424_t1.sdf

Formula	C₅H₅O₄
MW	129.09
InChIKey	KRVSJZNRBRLLBG-SQAOBTPQNA-M
Entry_Date	2023-11-01
Net_Charge	-1
Number_Atoms	15
Number_Heavy_Atoms	9
Number_Rings	0
Number_Bonds	14
Rotat_Bonds	4
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	-0.08
logP	0.1019
PSA	74.6
MR	29.2186
ABS	0.56
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-200.33425
PM7_Total_Energy_ev	-1864.72935
PM7_Electronic_Energy_ev	-7291.1747
PM7_Dipole_Debye	9.40911
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-5.271
PM7_LUMO_Energy_ev	3.426
PM7_COSMO_Area_square_ang	153.67
PM7_COSMO_Volue_cubic_ang	143.71
PM7_Electron_Affinity_ev	-3.426
PM7_Ionization_Energy_ev	5.271
PM7_Energy_Gap_ev	8.697
PM7_Global_Hardness_ev	4.3485
PM7_Global_Softness_ev	0.22996435552489364
PM7_Chemical_Potential_ev	-0.9225
PM7_Electronigativity_ev	0.9225
PM7_Back_Donation_Energy_ev	-1.087125
PM7_Electrophilicity_ev	0.09785055191445326
OPENEYE_Name	(~{Z})-2-hydroxy-4-oxo-pent-2-enoate
SMILES	C(=CC(=O)C)(C(=O)[O-])O
Canonical_SMILES	CC(=O)/C=C(/C(=O)O)O
InChI	1/C5H6O4/c1-3(6)2-4(7)5(8)9/h2,7H,1H3,(H,8,9)/p-1/fC5H5O4/q-1
InChI_3D	1S/C5H6O4/c1-3(6)2-4(7)5(8)9/h2,7H,1H3,(H,8,9)/b4-2-
AuxInfo	1/1/N:4,5,3,1,2,8,6,7,9/E:(8,9)/F:m/E:m/rA:14nCCCCCOOOO-HHHHH/rB:s1;;s3;w1s3;s1;d2;d3;s2;s4;s4;s4;s5;s6;/rC:;-.5,-.866,0;1.5,.866,0;2.5,.866,0;1,0,0;-.5,.866,0;-1.5,-.866,0;1,1.7321,0;0,-1.7321,0;2.5,1.366,0;2.5,.366,0;3,.866,0;1.25,-.433,0;-.25,1.299,0;
Duplicates	ChEBI2424_t1;ChEBI15360_t1
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000002250-0000002499/ChEBI2424_t1.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000002250-0000002499/ChEBI2424_t1.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000002250-0000002499/ChEBI2424_t1.sdf