CompChem-Database: compound details

CompChem-Database: details for selected entry

DB04553 (4859)

Formula C₄H₆O₃

MW 102.09

InChIKey TYEYBOSBBBHJIV-BRMMOCHJNA-N

Entry_Date 2023-09-01

Net_Charge 0

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 1

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP -0.68

logP 0.0501

PSA 54.37

MR 23.3138

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -125.43952

PM7_Total_Energy_ev -1458.32787

PM7_Electronic_Energy_ev -5350.56983

PM7_Dipole_Debye 1.2343

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -10.516

PM7_LUMO_Energy_ev -0.78

PM7_COSMO_Area_square_ang 133.39

PM7_COSMO_Volue_cubic_ang 121.29

PM7_Electron_Affinity_ev 0.78

PM7_Ionization_Energy_ev 10.516

PM7_Energy_Gap_ev 9.736

PM7_Global_Hardness_ev 4.868

PM7_Global_Softness_ev 0.20542317173377156

PM7_Chemical_Potential_ev -5.648

PM7_Electronigativity_ev 5.648

PM7_Back_Donation_Energy_ev -1.217

PM7_Electrophilicity_ev 3.276489728841413

OPENEYE_Name 2-oxobutanoic acid

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)/f/h6H

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

AuxInfo 1/1/N:3,4,1,2,5,6,7/E:(6,7)/F:3,4,1,2,5,7,6/rA:13nCCCCOOOHHHHHH/rB:s1;;s1s3;d1;d2;s2;s3;s3;s3;s4;s4;s7;/rC:;-.5,-.866,0;-1,1.7321,0;-.5,.866,0;1,0,0;-1.5,-.866,0;0,-1.7321,0;-.567,1.9821,0;-1.433,1.4821,0;-1.25,2.1651,0;-.067,1.116,0;-.933,.616,0;-.25,-2.1651,0;

Duplicates DB04553

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004500-0000004749/DB04553.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004500-0000004749/DB04553.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004500-0000004749/DB04553.sdf

Formula	C₄H₆O₃
MW	102.09
InChIKey	TYEYBOSBBBHJIV-BRMMOCHJNA-N
Entry_Date	2023-09-01
Net_Charge	0
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	1
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	-0.68
logP	0.0501
PSA	54.37
MR	23.3138
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-125.43952
PM7_Total_Energy_ev	-1458.32787
PM7_Electronic_Energy_ev	-5350.56983
PM7_Dipole_Debye	1.2343
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-10.516
PM7_LUMO_Energy_ev	-0.78
PM7_COSMO_Area_square_ang	133.39
PM7_COSMO_Volue_cubic_ang	121.29
PM7_Electron_Affinity_ev	0.78
PM7_Ionization_Energy_ev	10.516
PM7_Energy_Gap_ev	9.736
PM7_Global_Hardness_ev	4.868
PM7_Global_Softness_ev	0.20542317173377156
PM7_Chemical_Potential_ev	-5.648
PM7_Electronigativity_ev	5.648
PM7_Back_Donation_Energy_ev	-1.217
PM7_Electrophilicity_ev	3.276489728841413
OPENEYE_Name	2-oxobutanoic acid
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)/f/h6H
InChI_3D	1S/C4H6O3/c1-2-3(5)4(6)7/h2H2,1H3,(H,6,7)
AuxInfo	1/1/N:3,4,1,2,5,6,7/E:(6,7)/F:3,4,1,2,5,7,6/rA:13nCCCCOOOHHHHHH/rB:s1;;s1s3;d1;d2;s2;s3;s3;s3;s4;s4;s7;/rC:;-.5,-.866,0;-1,1.7321,0;-.5,.866,0;1,0,0;-1.5,-.866,0;0,-1.7321,0;-.567,1.9821,0;-1.433,1.4821,0;-1.25,2.1651,0;-.067,1.116,0;-.933,.616,0;-.25,-2.1651,0;
Duplicates	DB04553
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004500-0000004749/DB04553.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004500-0000004749/DB04553.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004500-0000004749/DB04553.sdf