CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI46669_t0 (13661)

Formula C₄H₆O₄

MW 118.09

InChIKey QIWGRQHMGMSMQJ-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 1

ONatoms 4

HB_Donor 2

HB_Acceptor 4

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP -1.46

logP -1.8924

PSA 74.6

MR 24.0656

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -146.93609

PM7_Total_Energy_ev -1752.70662

PM7_Electronic_Energy_ev -6846.11674

PM7_Dipole_Debye 1.35813

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.286

PM7_LUMO_Energy_ev -1.356

PM7_COSMO_Area_square_ang 139.82

PM7_COSMO_Volue_cubic_ang 131.71

PM7_Electron_Affinity_ev 1.356

PM7_Ionization_Energy_ev 10.286

PM7_Energy_Gap_ev 8.93

PM7_Global_Hardness_ev 4.465

PM7_Global_Softness_ev 0.22396416573348266

PM7_Chemical_Potential_ev -5.821

PM7_Electronigativity_ev 5.821

PM7_Back_Donation_Energy_ev -1.11625

PM7_Electrophilicity_ev 3.7944054871220603

OPENEYE_Name (3~{S})-3,4-dihydroxy-2-oxo-butanal

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

Canonical_SMILES O[C@H](C(=O)C=O)CO

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

InChI_3D 1S/C4H6O4/c5-1-3(7)4(8)2-6/h1,4,6,8H,2H2/t4-/m0/s1

AuxInfo 1/0/N:1,3,2,4,5,7,6,8/rA:14cCCCCOOOOHHHHHH/rB:s1;;s2s3;d1;d2;s3;s4;s1;s3;s3;s4;s7;s8;/rC:;-.5,-.866,0;.5,-2.5981,0;0,-1.7321,0;1,0,0;-1.5,-.866,0;1,-3.4641,0;-.866,-2.2321,0;-.25,.433,0;.067,-2.8481,0;.933,-2.3481,0;.433,-1.4821,0;.75,-3.8971,0;-1.299,-1.9821,0;

Duplicates ChEBI46669_t0

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000046500-0000046749/ChEBI46669_t0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000046500-0000046749/ChEBI46669_t0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000046500-0000046749/ChEBI46669_t0.sdf

Formula	C₄H₆O₄
MW	118.09
InChIKey	QIWGRQHMGMSMQJ-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	1
ONatoms	4
HB_Donor	2
HB_Acceptor	4
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	-1.46
logP	-1.8924
PSA	74.6
MR	24.0656
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-146.93609
PM7_Total_Energy_ev	-1752.70662
PM7_Electronic_Energy_ev	-6846.11674
PM7_Dipole_Debye	1.35813
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.286
PM7_LUMO_Energy_ev	-1.356
PM7_COSMO_Area_square_ang	139.82
PM7_COSMO_Volue_cubic_ang	131.71
PM7_Electron_Affinity_ev	1.356
PM7_Ionization_Energy_ev	10.286
PM7_Energy_Gap_ev	8.93
PM7_Global_Hardness_ev	4.465
PM7_Global_Softness_ev	0.22396416573348266
PM7_Chemical_Potential_ev	-5.821
PM7_Electronigativity_ev	5.821
PM7_Back_Donation_Energy_ev	-1.11625
PM7_Electrophilicity_ev	3.7944054871220603
OPENEYE_Name	(3~{S})-3,4-dihydroxy-2-oxo-butanal
SMILES	C(=O)C(=O)C(CO)O
Canonical_SMILES	O[C@H](C(=O)C=O)CO
InChI	1/C4H6O4/c5-1-3(7)4(8)2-6/h1,4,6,8H,2H2
InChI_3D	1S/C4H6O4/c5-1-3(7)4(8)2-6/h1,4,6,8H,2H2/t4-/m0/s1
AuxInfo	1/0/N:1,3,2,4,5,7,6,8/rA:14cCCCCOOOOHHHHHH/rB:s1;;s2s3;d1;d2;s3;s4;s1;s3;s3;s4;s7;s8;/rC:;-.5,-.866,0;.5,-2.5981,0;0,-1.7321,0;1,0,0;-1.5,-.866,0;1,-3.4641,0;-.866,-2.2321,0;-.25,.433,0;.067,-2.8481,0;.933,-2.3481,0;.433,-1.4821,0;.75,-3.8971,0;-1.299,-1.9821,0;
Duplicates	ChEBI46669_t0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000046500-0000046749/ChEBI46669_t0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000046500-0000046749/ChEBI46669_t0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000046500-0000046749/ChEBI46669_t0.sdf