CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI31750_m2 (9747)

Formula C₄H₃O₄

MW 115.07

InChIKey VZCYOOQTPOCHFL-FMTZFMJYNA-M

Entry_Date 2023-11-01

Net_Charge -1

Number_Atoms 12

Number_Heavy_Atoms 8

Number_Rings 0

Number_Bonds 11

Rotat_Bonds 4

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 -0.43

logP -0.2882

PSA 74.6

MR 24.4116

ABS 0.56

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -196.07037

PM7_Total_Energy_ev -1714.91704

PM7_Electronic_Energy_ev -5923.55933

PM7_Dipole_Debye 9.55402

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -5.133

PM7_LUMO_Energy_ev 3.153

PM7_COSMO_Area_square_ang 137.69

PM7_COSMO_Volue_cubic_ang 123.78

PM7_Electron_Affinity_ev -3.153

PM7_Ionization_Energy_ev 5.133

PM7_Energy_Gap_ev 8.286

PM7_Global_Hardness_ev 4.143

PM7_Global_Softness_ev 0.24137098720733768

PM7_Chemical_Potential_ev -0.99

PM7_Electronigativity_ev 0.99

PM7_Back_Donation_Energy_ev -1.03575

PM7_Electrophilicity_ev 0.11828385228095582

OPENEYE_Name (~{E})-4-hydroxy-4-oxo-but-2-enoate

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

Canonical_SMILES OC(=O)/C=C/C(=O)O

InChI 1/C4H4O4/c5-3(6)1-2-4(7)8/h1-2H,(H,5,6)(H,7,8)/p-1/fC4H3O4/h5H/q-1

InChI_3D 1S/C4H4O4/c5-3(6)1-2-4(7)8/h1-2H,(H,5,6)(H,7,8)/b2-1+

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:11nCCCCO-OOOHHH/rB:w1;s1;s2;s3;d3;d4;s4;s1;s2;s8;/rC:;-.5,-.866,0;-.5,.866,0;0,-1.7321,0;0,1.7321,0;-1.5,.866,0;1,-1.7321,0;-.5,-2.5981,0;.5,0,0;-1,-.866,0;-.25,-3.0311,0;

Duplicates ChEBI31750_m2;ChEBI37154;ChEBI37155;ChEBI37156;ChEBI115087_m2

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000031750-0000031999/ChEBI31750_m2.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000031750-0000031999/ChEBI31750_m2.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000031750-0000031999/ChEBI31750_m2.sdf

Formula	C₄H₃O₄
MW	115.07
InChIKey	VZCYOOQTPOCHFL-FMTZFMJYNA-M
Entry_Date	2023-11-01
Net_Charge	-1
Number_Atoms	12
Number_Heavy_Atoms	8
Number_Rings	0
Number_Bonds	11
Rotat_Bonds	4
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	-0.43
logP	-0.2882
PSA	74.6
MR	24.4116
ABS	0.56
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-196.07037
PM7_Total_Energy_ev	-1714.91704
PM7_Electronic_Energy_ev	-5923.55933
PM7_Dipole_Debye	9.55402
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-5.133
PM7_LUMO_Energy_ev	3.153
PM7_COSMO_Area_square_ang	137.69
PM7_COSMO_Volue_cubic_ang	123.78
PM7_Electron_Affinity_ev	-3.153
PM7_Ionization_Energy_ev	5.133
PM7_Energy_Gap_ev	8.286
PM7_Global_Hardness_ev	4.143
PM7_Global_Softness_ev	0.24137098720733768
PM7_Chemical_Potential_ev	-0.99
PM7_Electronigativity_ev	0.99
PM7_Back_Donation_Energy_ev	-1.03575
PM7_Electrophilicity_ev	0.11828385228095582
OPENEYE_Name	(~{E})-4-hydroxy-4-oxo-but-2-enoate
SMILES	C(=CC(=O)O)C(=O)[O-]
Canonical_SMILES	OC(=O)/C=C/C(=O)O
InChI	1/C4H4O4/c5-3(6)1-2-4(7)8/h1-2H,(H,5,6)(H,7,8)/p-1/fC4H3O4/h5H/q-1
InChI_3D	1S/C4H4O4/c5-3(6)1-2-4(7)8/h1-2H,(H,5,6)(H,7,8)/b2-1+
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:11nCCCCO-OOOHHH/rB:w1;s1;s2;s3;d3;d4;s4;s1;s2;s8;/rC:;-.5,-.866,0;-.5,.866,0;0,-1.7321,0;0,1.7321,0;-1.5,.866,0;1,-1.7321,0;-.5,-2.5981,0;.5,0,0;-1,-.866,0;-.25,-3.0311,0;
Duplicates	ChEBI31750_m2;ChEBI37154;ChEBI37155;ChEBI37156;ChEBI115087_m2
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000031750-0000031999/ChEBI31750_m2.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000031750-0000031999/ChEBI31750_m2.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000031750-0000031999/ChEBI31750_m2.sdf