CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI28993 (8535)

Formula C₅H₆O₃

MW 114.1

InChIKey XGTKSWVCNVUVHG-QDQILVOLNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 14

Number_Heavy_Atoms 8

Number_Rings 0

Number_Bonds 13

Rotat_Bonds 3

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 3

HB_Donor 1

HB_Acceptor 3

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP -0.29

logP 0.2162

PSA 54.37

MR 27.6468

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -111.988

PM7_Total_Energy_ev -1580.82869

PM7_Electronic_Energy_ev -6155.80607

PM7_Dipole_Debye 3.31044

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.485

PM7_LUMO_Energy_ev -1.15

PM7_COSMO_Area_square_ang 143.86

PM7_COSMO_Volue_cubic_ang 135.8

PM7_Electron_Affinity_ev 1.15

PM7_Ionization_Energy_ev 10.485

PM7_Energy_Gap_ev 9.335

PM7_Global_Hardness_ev 4.6675

PM7_Global_Softness_ev 0.21424745581146223

PM7_Chemical_Potential_ev -5.8175

PM7_Electronigativity_ev 5.8175

PM7_Back_Donation_Energy_ev -1.166875

PM7_Electrophilicity_ev 3.6254211301553294

OPENEYE_Name (~{Z})-4-oxopent-2-enoic acid

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

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

InChI 1/C5H6O3/c1-4(6)2-3-5(7)8/h2-3H,1H3,(H,7,8)/f/h7H

InChI_3D 1S/C5H6O3/c1-4(6)2-3-5(7)8/h2-3H,1H3,(H,7,8)/b3-2-

AuxInfo 1/1/N:5,1,2,3,4,6,7,8/E:(7,8)/F:5,1,2,3,4,6,8,7/rA:14nCCCCCOOOHHHHHH/rB:w1;s1;s2;s3;d3;d4;s4;s1;s2;s5;s5;s5;s8;/rC:;-.5,-.866,0;-.5,.866,0;0,-1.7321,0;0,1.7321,0;-1.5,.866,0;1,-1.7321,0;-.5,-2.5981,0;.5,0,0;-1,-.866,0;-.433,1.9821,0;.433,1.4821,0;.25,2.1651,0;-.25,-3.0311,0;

Duplicates ChEBI28993

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000028750-0000028999/ChEBI28993.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000028750-0000028999/ChEBI28993.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000028750-0000028999/ChEBI28993.sdf

Formula	C₅H₆O₃
MW	114.1
InChIKey	XGTKSWVCNVUVHG-QDQILVOLNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	14
Number_Heavy_Atoms	8
Number_Rings	0
Number_Bonds	13
Rotat_Bonds	3
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	3
HB_Donor	1
HB_Acceptor	3
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	-0.29
logP	0.2162
PSA	54.37
MR	27.6468
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-111.988
PM7_Total_Energy_ev	-1580.82869
PM7_Electronic_Energy_ev	-6155.80607
PM7_Dipole_Debye	3.31044
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.485
PM7_LUMO_Energy_ev	-1.15
PM7_COSMO_Area_square_ang	143.86
PM7_COSMO_Volue_cubic_ang	135.8
PM7_Electron_Affinity_ev	1.15
PM7_Ionization_Energy_ev	10.485
PM7_Energy_Gap_ev	9.335
PM7_Global_Hardness_ev	4.6675
PM7_Global_Softness_ev	0.21424745581146223
PM7_Chemical_Potential_ev	-5.8175
PM7_Electronigativity_ev	5.8175
PM7_Back_Donation_Energy_ev	-1.166875
PM7_Electrophilicity_ev	3.6254211301553294
OPENEYE_Name	(~{Z})-4-oxopent-2-enoic acid
SMILES	C(=CC(=O)O)C(=O)C
Canonical_SMILES	CC(=O)/C=CC(=O)O
InChI	1/C5H6O3/c1-4(6)2-3-5(7)8/h2-3H,1H3,(H,7,8)/f/h7H
InChI_3D	1S/C5H6O3/c1-4(6)2-3-5(7)8/h2-3H,1H3,(H,7,8)/b3-2-
AuxInfo	1/1/N:5,1,2,3,4,6,7,8/E:(7,8)/F:5,1,2,3,4,6,8,7/rA:14nCCCCCOOOHHHHHH/rB:w1;s1;s2;s3;d3;d4;s4;s1;s2;s5;s5;s5;s8;/rC:;-.5,-.866,0;-.5,.866,0;0,-1.7321,0;0,1.7321,0;-1.5,.866,0;1,-1.7321,0;-.5,-2.5981,0;.5,0,0;-1,-.866,0;-.433,1.9821,0;.433,1.4821,0;.25,2.1651,0;-.25,-3.0311,0;
Duplicates	ChEBI28993
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000028750-0000028999/ChEBI28993.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000028750-0000028999/ChEBI28993.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000028750-0000028999/ChEBI28993.sdf