CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI16265 (5504)

Formula C₄H₆O₃

MW 102.09

InChIKey UIUJIQZEACWQSV-BRMMOCHJNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 13

Number_Heavy_Atoms 7

Number_Rings 0

Number_Bonds 12

Rotat_Bonds 4

Unbranched_Chain 4

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 -1.06

logP 0.0501

PSA 54.37

MR 23.3138

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -129.86778

PM7_Total_Energy_ev -1458.52096

PM7_Electronic_Energy_ev -5264.75193

PM7_Dipole_Debye 1.20989

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -10.541

PM7_LUMO_Energy_ev 0.26

PM7_COSMO_Area_square_ang 133.62

PM7_COSMO_Volue_cubic_ang 121.47

PM7_Electron_Affinity_ev -0.26

PM7_Ionization_Energy_ev 10.541

PM7_Energy_Gap_ev 10.801

PM7_Global_Hardness_ev 5.4005

PM7_Global_Softness_ev 0.18516803999629664

PM7_Chemical_Potential_ev -5.1405

PM7_Electronigativity_ev 5.1405

PM7_Back_Donation_Energy_ev -1.350125

PM7_Electrophilicity_ev 2.446508679751875

OPENEYE_Name 4-oxobutanoic acid

SMILES C(=O)CCC(=O)O

Canonical_SMILES O=CCCC(=O)O

InChI 1/C4H6O3/c5-3-1-2-4(6)7/h3H,1-2H2,(H,6,7)/f/h6H

InChI_3D 1S/C4H6O3/c5-3-1-2-4(6)7/h3H,1-2H2,(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;s2s3;d1;d2;s2;s1;s3;s3;s4;s4;s7;/rC:;-1.5,-2.5981,0;-.5,-.866,0;-1,-1.7321,0;1,0,0;-2.5,-2.5981,0;-1,-3.4641,0;-.25,.433,0;-.067,-1.116,0;-.933,-.616,0;-1.433,-1.4821,0;-.567,-1.9821,0;-1.25,-3.8971,0;

Duplicates ChEBI16265

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016250-0000016499/ChEBI16265.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016250-0000016499/ChEBI16265.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016250-0000016499/ChEBI16265.sdf

Formula	C₄H₆O₃
MW	102.09
InChIKey	UIUJIQZEACWQSV-BRMMOCHJNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	13
Number_Heavy_Atoms	7
Number_Rings	0
Number_Bonds	12
Rotat_Bonds	4
Unbranched_Chain	4
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	-1.06
logP	0.0501
PSA	54.37
MR	23.3138
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-129.86778
PM7_Total_Energy_ev	-1458.52096
PM7_Electronic_Energy_ev	-5264.75193
PM7_Dipole_Debye	1.20989
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-10.541
PM7_LUMO_Energy_ev	0.26
PM7_COSMO_Area_square_ang	133.62
PM7_COSMO_Volue_cubic_ang	121.47
PM7_Electron_Affinity_ev	-0.26
PM7_Ionization_Energy_ev	10.541
PM7_Energy_Gap_ev	10.801
PM7_Global_Hardness_ev	5.4005
PM7_Global_Softness_ev	0.18516803999629664
PM7_Chemical_Potential_ev	-5.1405
PM7_Electronigativity_ev	5.1405
PM7_Back_Donation_Energy_ev	-1.350125
PM7_Electrophilicity_ev	2.446508679751875
OPENEYE_Name	4-oxobutanoic acid
SMILES	C(=O)CCC(=O)O
Canonical_SMILES	O=CCCC(=O)O
InChI	1/C4H6O3/c5-3-1-2-4(6)7/h3H,1-2H2,(H,6,7)/f/h6H
InChI_3D	1S/C4H6O3/c5-3-1-2-4(6)7/h3H,1-2H2,(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;s2s3;d1;d2;s2;s1;s3;s3;s4;s4;s7;/rC:;-1.5,-2.5981,0;-.5,-.866,0;-1,-1.7321,0;1,0,0;-2.5,-2.5981,0;-1,-3.4641,0;-.25,.433,0;-.067,-1.116,0;-.933,-.616,0;-1.433,-1.4821,0;-.567,-1.9821,0;-1.25,-3.8971,0;
Duplicates	ChEBI16265
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016250-0000016499/ChEBI16265.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016250-0000016499/ChEBI16265.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016250-0000016499/ChEBI16265.sdf