CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI30782 (8938)

Formula C₄HO₄

MW 113.05

InChIKey YTIVTFGABIZHHX-ORKBWWEBNA-M

Entry_Date 2023-11-01

Net_Charge -1

Number_Atoms 10

Number_Heavy_Atoms 8

Number_Rings 0

Number_Bonds 9

Rotat_Bonds 3

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 -0.31

logP -0.841

PSA 74.6

MR 23.0476

ABS 0.56

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -148.45367

PM7_Total_Energy_ev -1686.72204

PM7_Electronic_Energy_ev -5361.60072

PM7_Dipole_Debye 9.07237

PM7_Point_Group C1

PM7_HOMO_Energy_ev -5.828

PM7_LUMO_Energy_ev 3.351

PM7_COSMO_Area_square_ang 138.32

PM7_COSMO_Volue_cubic_ang 118.86

PM7_Electron_Affinity_ev -3.351

PM7_Ionization_Energy_ev 5.828

PM7_Energy_Gap_ev 9.179

PM7_Global_Hardness_ev 4.5895

PM7_Global_Softness_ev 0.2178886588953045

PM7_Chemical_Potential_ev -1.2385

PM7_Electronigativity_ev 1.2385

PM7_Back_Donation_Energy_ev -1.147375

PM7_Electrophilicity_ev 0.1671077731779061

OPENEYE_Name 4-hydroxy-4-oxo-but-2-ynoate

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

Canonical_SMILES OC(=O)C#CC(=O)O

InChI 1/C4H2O4/c5-3(6)1-2-4(7)8/h(H,5,6)(H,7,8)/p-1/fC4HO4/h5H/q-1

InChI_3D 1S/C4H2O4/c5-3(6)1-2-4(7)8/h(H,5,6)(H,7,8)

AuxInfo 1/1/N:1,2,3,4,5,6,7,8/E:(1,2)(3,4)(5,6,7,8)/gE:(1,2)/F:2,1,4,3,8,7,5,6/E:(7,8)/rA:9nCCCCO-OOOH/rB:t1;s1;s2;s3;d3;d4;s4;s8;/rC:;1,0,0;-1,0,0;2,0,0;-1.5,-.866,0;-1.5,.866,0;2.5,-.866,0;2.5,.866,0;3,.866,0;

Duplicates ChEBI30782

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000030750-0000030999/ChEBI30782.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000030750-0000030999/ChEBI30782.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000030750-0000030999/ChEBI30782.sdf

Formula	C₄HO₄
MW	113.05
InChIKey	YTIVTFGABIZHHX-ORKBWWEBNA-M
Entry_Date	2023-11-01
Net_Charge	-1
Number_Atoms	10
Number_Heavy_Atoms	8
Number_Rings	0
Number_Bonds	9
Rotat_Bonds	3
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	-0.31
logP	-0.841
PSA	74.6
MR	23.0476
ABS	0.56
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-148.45367
PM7_Total_Energy_ev	-1686.72204
PM7_Electronic_Energy_ev	-5361.60072
PM7_Dipole_Debye	9.07237
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-5.828
PM7_LUMO_Energy_ev	3.351
PM7_COSMO_Area_square_ang	138.32
PM7_COSMO_Volue_cubic_ang	118.86
PM7_Electron_Affinity_ev	-3.351
PM7_Ionization_Energy_ev	5.828
PM7_Energy_Gap_ev	9.179
PM7_Global_Hardness_ev	4.5895
PM7_Global_Softness_ev	0.2178886588953045
PM7_Chemical_Potential_ev	-1.2385
PM7_Electronigativity_ev	1.2385
PM7_Back_Donation_Energy_ev	-1.147375
PM7_Electrophilicity_ev	0.1671077731779061
OPENEYE_Name	4-hydroxy-4-oxo-but-2-ynoate
SMILES	C(#CC(=O)O)C(=O)[O-]
Canonical_SMILES	OC(=O)C#CC(=O)O
InChI	1/C4H2O4/c5-3(6)1-2-4(7)8/h(H,5,6)(H,7,8)/p-1/fC4HO4/h5H/q-1
InChI_3D	1S/C4H2O4/c5-3(6)1-2-4(7)8/h(H,5,6)(H,7,8)
AuxInfo	1/1/N:1,2,3,4,5,6,7,8/E:(1,2)(3,4)(5,6,7,8)/gE:(1,2)/F:2,1,4,3,8,7,5,6/E:(7,8)/rA:9nCCCCO-OOOH/rB:t1;s1;s2;s3;d3;d4;s4;s8;/rC:;1,0,0;-1,0,0;2,0,0;-1.5,-.866,0;-1.5,.866,0;2.5,-.866,0;2.5,.866,0;3,.866,0;
Duplicates	ChEBI30782
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000030750-0000030999/ChEBI30782.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000030750-0000030999/ChEBI30782.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000030750-0000030999/ChEBI30782.sdf