CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI46669_t1 (13662)

Formula C₄H₆O₄

MW 118.09

InChIKey USMJFAVPWUHCNK-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

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 3

HB_Acceptor 4

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP -1.6

logP -0.4948

PSA 77.76

MR 25.3734

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -141.36896

PM7_Total_Energy_ev -1752.49202

PM7_Electronic_Energy_ev -6711.45523

PM7_Dipole_Debye 3.46055

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.257

PM7_LUMO_Energy_ev -0.751

PM7_COSMO_Area_square_ang 143.1

PM7_COSMO_Volue_cubic_ang 133.08

PM7_Electron_Affinity_ev 0.751

PM7_Ionization_Energy_ev 9.257

PM7_Energy_Gap_ev 8.506

PM7_Global_Hardness_ev 4.253

PM7_Global_Softness_ev 0.2351281448389372

PM7_Chemical_Potential_ev -5.004

PM7_Electronigativity_ev 5.004

PM7_Back_Donation_Energy_ev -1.06325

PM7_Electrophilicity_ev 2.9438062544086527

OPENEYE_Name (~{Z})-1,3,4-trihydroxybut-3-en-2-one

SMILES C(=C(C(=O)CO)O)O

Canonical_SMILES OCC(=O)/C(=C/O)/O

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

InChI_3D 1S/C4H6O4/c5-1-3(7)4(8)2-6/h1,5-7H,2H2/b3-1-

AuxInfo 1/0/N:1,3,2,4,5,7,6,8/rA:14nCCCCOOOOHHHHHH/rB:w1;;s2s3;s1;s2;s3;d4;s1;s3;s3;s5;s6;s7;/rC:;-.5,-.866,0;1,-1.7321,0;0,-1.7321,0;-.5,.866,0;-1.5,-.866,0;2,-1.7321,0;-.5,-2.5981,0;.5,0,0;1,-1.2321,0;1,-2.2321,0;-.25,1.299,0;-1.75,-1.299,0;2.25,-1.299,0;

Duplicates ChEBI46669_t1;ChEBI188939_t1

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000046500-0000046749/ChEBI46669_t1.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000046500-0000046749/ChEBI46669_t1.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000046500-0000046749/ChEBI46669_t1.sdf

Formula	C₄H₆O₄
MW	118.09
InChIKey	USMJFAVPWUHCNK-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
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	3
HB_Acceptor	4
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	-1.6
logP	-0.4948
PSA	77.76
MR	25.3734
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-141.36896
PM7_Total_Energy_ev	-1752.49202
PM7_Electronic_Energy_ev	-6711.45523
PM7_Dipole_Debye	3.46055
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.257
PM7_LUMO_Energy_ev	-0.751
PM7_COSMO_Area_square_ang	143.1
PM7_COSMO_Volue_cubic_ang	133.08
PM7_Electron_Affinity_ev	0.751
PM7_Ionization_Energy_ev	9.257
PM7_Energy_Gap_ev	8.506
PM7_Global_Hardness_ev	4.253
PM7_Global_Softness_ev	0.2351281448389372
PM7_Chemical_Potential_ev	-5.004
PM7_Electronigativity_ev	5.004
PM7_Back_Donation_Energy_ev	-1.06325
PM7_Electrophilicity_ev	2.9438062544086527
OPENEYE_Name	(~{Z})-1,3,4-trihydroxybut-3-en-2-one
SMILES	C(=C(C(=O)CO)O)O
Canonical_SMILES	OCC(=O)/C(=C/O)/O
InChI	1/C4H6O4/c5-1-3(7)4(8)2-6/h1,5-7H,2H2
InChI_3D	1S/C4H6O4/c5-1-3(7)4(8)2-6/h1,5-7H,2H2/b3-1-
AuxInfo	1/0/N:1,3,2,4,5,7,6,8/rA:14nCCCCOOOOHHHHHH/rB:w1;;s2s3;s1;s2;s3;d4;s1;s3;s3;s5;s6;s7;/rC:;-.5,-.866,0;1,-1.7321,0;0,-1.7321,0;-.5,.866,0;-1.5,-.866,0;2,-1.7321,0;-.5,-2.5981,0;.5,0,0;1,-1.2321,0;1,-2.2321,0;-.25,1.299,0;-1.75,-1.299,0;2.25,-1.299,0;
Duplicates	ChEBI46669_t1;ChEBI188939_t1
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000046500-0000046749/ChEBI46669_t1.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000046500-0000046749/ChEBI46669_t1.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000046500-0000046749/ChEBI46669_t1.sdf