CompChem-Database: compound details

CompChem-Database: details for selected entry

DB05869 (5588)

Formula C₅H₈O₃

MW 116.12

InChIKey XXRCUYVCPSWGCC-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 16

Number_Heavy_Atoms 8

Number_Rings 0

Number_Bonds 15

Rotat_Bonds 3

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 3

HB_Donor 0

HB_Acceptor 2

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 0.11

logP 0.1385

PSA 43.37

MR 27.634

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -126.43557

PM7_Total_Energy_ev -1608.10909

PM7_Electronic_Energy_ev -6564.41936

PM7_Dipole_Debye 3.92242

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.313

PM7_LUMO_Energy_ev -0.189

PM7_COSMO_Area_square_ang 157.28

PM7_COSMO_Volue_cubic_ang 144.38

PM7_Electron_Affinity_ev 0.189

PM7_Ionization_Energy_ev 10.313

PM7_Energy_Gap_ev 10.124

PM7_Global_Hardness_ev 5.062

PM7_Global_Softness_ev 0.19755037534571315

PM7_Chemical_Potential_ev -5.251

PM7_Electronigativity_ev 5.251

PM7_Back_Donation_Energy_ev -1.2655

PM7_Electrophilicity_ev 2.723528348478862

OPENEYE_Name ethyl 2-oxopropanoate

SMILES C(=O)(C(=O)OCC)C

Canonical_SMILES CCOC(=O)C(=O)C

InChI 1/C5H8O3/c1-3-8-5(7)4(2)6/h3H2,1-2H3

InChI_3D 1S/C5H8O3/c1-3-8-5(7)4(2)6/h3H2,1-2H3

AuxInfo 1/0/N:4,3,5,1,2,6,7,8/rA:16nCCCCCOOOHHHHHHHH/rB:s1;s1;;s4;d1;d2;s2s5;s3;s3;s3;s4;s4;s4;s5;s5;/rC:;-.5,-.866,0;-.5,.866,0;-2.5,-2.5981,0;-2,-1.7321,0;1,0,0;0,-1.7321,0;-1.5,-.866,0;-.933,.616,0;-.75,1.299,0;-.067,1.116,0;-2.933,-2.3481,0;-2.067,-2.8481,0;-2.75,-3.0311,0;-1.567,-1.9821,0;-2.433,-1.4821,0;

Duplicates DB05869

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000005750-0000005999/DB05869.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000005750-0000005999/DB05869.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000005750-0000005999/DB05869.sdf

Formula	C₅H₈O₃
MW	116.12
InChIKey	XXRCUYVCPSWGCC-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	16
Number_Heavy_Atoms	8
Number_Rings	0
Number_Bonds	15
Rotat_Bonds	3
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	3
HB_Donor	0
HB_Acceptor	2
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	0.11
logP	0.1385
PSA	43.37
MR	27.634
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-126.43557
PM7_Total_Energy_ev	-1608.10909
PM7_Electronic_Energy_ev	-6564.41936
PM7_Dipole_Debye	3.92242
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.313
PM7_LUMO_Energy_ev	-0.189
PM7_COSMO_Area_square_ang	157.28
PM7_COSMO_Volue_cubic_ang	144.38
PM7_Electron_Affinity_ev	0.189
PM7_Ionization_Energy_ev	10.313
PM7_Energy_Gap_ev	10.124
PM7_Global_Hardness_ev	5.062
PM7_Global_Softness_ev	0.19755037534571315
PM7_Chemical_Potential_ev	-5.251
PM7_Electronigativity_ev	5.251
PM7_Back_Donation_Energy_ev	-1.2655
PM7_Electrophilicity_ev	2.723528348478862
OPENEYE_Name	ethyl 2-oxopropanoate
SMILES	C(=O)(C(=O)OCC)C
Canonical_SMILES	CCOC(=O)C(=O)C
InChI	1/C5H8O3/c1-3-8-5(7)4(2)6/h3H2,1-2H3
InChI_3D	1S/C5H8O3/c1-3-8-5(7)4(2)6/h3H2,1-2H3
AuxInfo	1/0/N:4,3,5,1,2,6,7,8/rA:16nCCCCCOOOHHHHHHHH/rB:s1;s1;;s4;d1;d2;s2s5;s3;s3;s3;s4;s4;s4;s5;s5;/rC:;-.5,-.866,0;-.5,.866,0;-2.5,-2.5981,0;-2,-1.7321,0;1,0,0;0,-1.7321,0;-1.5,-.866,0;-.933,.616,0;-.75,1.299,0;-.067,1.116,0;-2.933,-2.3481,0;-2.067,-2.8481,0;-2.75,-3.0311,0;-1.567,-1.9821,0;-2.433,-1.4821,0;
Duplicates	DB05869
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000005750-0000005999/DB05869.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000005750-0000005999/DB05869.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000005750-0000005999/DB05869.sdf