CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI16763 (5876)

Formula C₄H₅O₃

MW 101.08

InChIKey TYEYBOSBBBHJIV-GICYPQMRNA-M

Entry_Date 2023-11-01

Net_Charge -1

Number_Atoms 13

Number_Heavy_Atoms 7

Number_Rings 0

Number_Bonds 12

Rotat_Bonds 3

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 3

HB_Donor 1

HB_Acceptor 3

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 0.04

logP 0.0501

PSA 54.37

MR 23.3138

ABS 0.85

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -161.4438

PM7_Total_Energy_ev -1446.56391

PM7_Electronic_Energy_ev -5137.37111

PM7_Dipole_Debye 8.12772

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -4.457

PM7_LUMO_Energy_ev 4.675

PM7_COSMO_Area_square_ang 131.27

PM7_COSMO_Volue_cubic_ang 120.65

PM7_Electron_Affinity_ev -4.675

PM7_Ionization_Energy_ev 4.457

PM7_Energy_Gap_ev 9.132

PM7_Global_Hardness_ev 4.566

PM7_Global_Softness_ev 0.21901007446342532

PM7_Chemical_Potential_ev 0.109

PM7_Electronigativity_ev -0.109

PM7_Back_Donation_Energy_ev -1.1415

PM7_Electrophilicity_ev 0.0013010293473499782

OPENEYE_Name 2-oxobutanoate

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

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

InChI 1/C4H6O3/c1-2-3(5)4(6)7/h2H2,1H3,(H,6,7)/p-1/fC4H5O3/q-1

InChI_3D 1S/C4H6O3/c1-2-3(5)4(6)7/h2H2,1H3,(H,6,7)

AuxInfo 1/1/N:3,4,1,2,6,5,7/E:(6,7)/F:m/E:m/rA:12nCCCCO-OOHHHHH/rB:s1;;s1s3;s2;d1;d2;s3;s3;s3;s4;s4;/rC:;-.5,-.866,0;-1,1.7321,0;-.5,.866,0;0,-1.7321,0;1,0,0;-1.5,-.866,0;-.567,1.9821,0;-1.433,1.4821,0;-1.25,2.1651,0;-.067,1.116,0;-.933,.616,0;

Duplicates ChEBI16763;ChEBI188959_t1

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016750-0000016999/ChEBI16763.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016750-0000016999/ChEBI16763.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016750-0000016999/ChEBI16763.sdf

Formula	C₄H₅O₃
MW	101.08
InChIKey	TYEYBOSBBBHJIV-GICYPQMRNA-M
Entry_Date	2023-11-01
Net_Charge	-1
Number_Atoms	13
Number_Heavy_Atoms	7
Number_Rings	0
Number_Bonds	12
Rotat_Bonds	3
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	3
HB_Donor	1
HB_Acceptor	3
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	0.04
logP	0.0501
PSA	54.37
MR	23.3138
ABS	0.85
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-161.4438
PM7_Total_Energy_ev	-1446.56391
PM7_Electronic_Energy_ev	-5137.37111
PM7_Dipole_Debye	8.12772
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-4.457
PM7_LUMO_Energy_ev	4.675
PM7_COSMO_Area_square_ang	131.27
PM7_COSMO_Volue_cubic_ang	120.65
PM7_Electron_Affinity_ev	-4.675
PM7_Ionization_Energy_ev	4.457
PM7_Energy_Gap_ev	9.132
PM7_Global_Hardness_ev	4.566
PM7_Global_Softness_ev	0.21901007446342532
PM7_Chemical_Potential_ev	0.109
PM7_Electronigativity_ev	-0.109
PM7_Back_Donation_Energy_ev	-1.1415
PM7_Electrophilicity_ev	0.0013010293473499782
OPENEYE_Name	2-oxobutanoate
SMILES	C(=O)(C(=O)[O-])CC
Canonical_SMILES	CCC(=O)C(=O)O
InChI	1/C4H6O3/c1-2-3(5)4(6)7/h2H2,1H3,(H,6,7)/p-1/fC4H5O3/q-1
InChI_3D	1S/C4H6O3/c1-2-3(5)4(6)7/h2H2,1H3,(H,6,7)
AuxInfo	1/1/N:3,4,1,2,6,5,7/E:(6,7)/F:m/E:m/rA:12nCCCCO-OOHHHHH/rB:s1;;s1s3;s2;d1;d2;s3;s3;s3;s4;s4;/rC:;-.5,-.866,0;-1,1.7321,0;-.5,.866,0;0,-1.7321,0;1,0,0;-1.5,-.866,0;-.567,1.9821,0;-1.433,1.4821,0;-1.25,2.1651,0;-.067,1.116,0;-.933,.616,0;
Duplicates	ChEBI16763;ChEBI188959_t1
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016750-0000016999/ChEBI16763.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016750-0000016999/ChEBI16763.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016750-0000016999/ChEBI16763.sdf