CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI30779 (8936)

Formula C₄H₅O₄

MW 117.08

InChIKey KDYFGRWQOYBRFD-CZHVTQMUNA-M

Entry_Date 2023-11-01

Net_Charge -1

Number_Atoms 14

Number_Heavy_Atoms 8

Number_Rings 0

Number_Bonds 13

Rotat_Bonds 5

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 4

HB_Donor 2

HB_Acceptor 4

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP -1

logP -0.0642

PSA 74.6

MR 24.8856

ABS 0.56

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -221.68409

PM7_Total_Energy_ev -1742.6821

PM7_Electronic_Energy_ev -6392.40969

PM7_Dipole_Debye 11.00312

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -4.669

PM7_LUMO_Energy_ev 3.819

PM7_COSMO_Area_square_ang 141.56

PM7_COSMO_Volue_cubic_ang 130.09

PM7_Electron_Affinity_ev -3.819

PM7_Ionization_Energy_ev 4.669

PM7_Energy_Gap_ev 8.488

PM7_Global_Hardness_ev 4.244

PM7_Global_Softness_ev 0.235626767200754

PM7_Chemical_Potential_ev -0.425

PM7_Electronigativity_ev 0.425

PM7_Back_Donation_Energy_ev -1.061

PM7_Electrophilicity_ev 0.021280042412818095

OPENEYE_Name 4-hydroxy-4-oxo-butanoate

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

Canonical_SMILES OC(=O)CCC(=O)O

InChI 1/C4H6O4/c5-3(6)1-2-4(7)8/h1-2H2,(H,5,6)(H,7,8)/p-1/fC4H5O4/h5H/q-1

InChI_3D 1S/C4H6O4/c5-3(6)1-2-4(7)8/h1-2H2,(H,5,6)(H,7,8)

AuxInfo 1/1/N:3,4,1,2,5,6,7,8/E:(1,2)(3,4)(5,6,7,8)/gE:(1,2)/F:4,3,2,1,8,7,5,6/E:(7,8)/rA:13nCCCCO-OOOHHHHH/rB:;s1;s2s3;s1;d1;d2;s2;s3;s3;s4;s4;s8;/rC:;-1.5,-2.5981,0;-.5,-.866,0;-1,-1.7321,0;-.5,.866,0;1,0,0;-2.5,-2.5981,0;-1,-3.4641,0;-.067,-1.116,0;-.933,-.616,0;-1.433,-1.4821,0;-.567,-1.9821,0;-1.25,-3.8971,0;

Duplicates ChEBI30779

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000030750-0000030999/ChEBI30779.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000030750-0000030999/ChEBI30779.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000030750-0000030999/ChEBI30779.sdf

Formula	C₄H₅O₄
MW	117.08
InChIKey	KDYFGRWQOYBRFD-CZHVTQMUNA-M
Entry_Date	2023-11-01
Net_Charge	-1
Number_Atoms	14
Number_Heavy_Atoms	8
Number_Rings	0
Number_Bonds	13
Rotat_Bonds	5
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	4
HB_Donor	2
HB_Acceptor	4
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	-1
logP	-0.0642
PSA	74.6
MR	24.8856
ABS	0.56
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-221.68409
PM7_Total_Energy_ev	-1742.6821
PM7_Electronic_Energy_ev	-6392.40969
PM7_Dipole_Debye	11.00312
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-4.669
PM7_LUMO_Energy_ev	3.819
PM7_COSMO_Area_square_ang	141.56
PM7_COSMO_Volue_cubic_ang	130.09
PM7_Electron_Affinity_ev	-3.819
PM7_Ionization_Energy_ev	4.669
PM7_Energy_Gap_ev	8.488
PM7_Global_Hardness_ev	4.244
PM7_Global_Softness_ev	0.235626767200754
PM7_Chemical_Potential_ev	-0.425
PM7_Electronigativity_ev	0.425
PM7_Back_Donation_Energy_ev	-1.061
PM7_Electrophilicity_ev	0.021280042412818095
OPENEYE_Name	4-hydroxy-4-oxo-butanoate
SMILES	C(=O)(CCC(=O)O)[O-]
Canonical_SMILES	OC(=O)CCC(=O)O
InChI	1/C4H6O4/c5-3(6)1-2-4(7)8/h1-2H2,(H,5,6)(H,7,8)/p-1/fC4H5O4/h5H/q-1
InChI_3D	1S/C4H6O4/c5-3(6)1-2-4(7)8/h1-2H2,(H,5,6)(H,7,8)
AuxInfo	1/1/N:3,4,1,2,5,6,7,8/E:(1,2)(3,4)(5,6,7,8)/gE:(1,2)/F:4,3,2,1,8,7,5,6/E:(7,8)/rA:13nCCCCO-OOOHHHHH/rB:;s1;s2s3;s1;d1;d2;s2;s3;s3;s4;s4;s8;/rC:;-1.5,-2.5981,0;-.5,-.866,0;-1,-1.7321,0;-.5,.866,0;1,0,0;-2.5,-2.5981,0;-1,-3.4641,0;-.067,-1.116,0;-.933,-.616,0;-1.433,-1.4821,0;-.567,-1.9821,0;-1.25,-3.8971,0;
Duplicates	ChEBI30779
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000030750-0000030999/ChEBI30779.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000030750-0000030999/ChEBI30779.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000030750-0000030999/ChEBI30779.sdf