CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI17071 (6115)

Formula C₂H₄O₂

MW 60.05

InChIKey WGCNASOHLSPBMP-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 8

Number_Heavy_Atoms 4

Number_Rings 0

Number_Bonds 7

Rotat_Bonds 2

Unbranched_Chain 4

Chiral_Centers 0

ONatoms 2

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 2

Lipinski_Violations 0

XLogP3 0

XLogP -1.06

logP -0.8224

PSA 37.3

MR 13.0898

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -75.26604

PM7_Total_Energy_ev -889.78622

PM7_Electronic_Energy_ev -2456.38876

PM7_Dipole_Debye 2.99343

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.71

PM7_LUMO_Energy_ev -0.017

PM7_COSMO_Area_square_ang 90.56

PM7_COSMO_Volue_cubic_ang 73.09

PM7_Electron_Affinity_ev 0.017

PM7_Ionization_Energy_ev 10.71

PM7_Energy_Gap_ev 10.693

PM7_Global_Hardness_ev 5.3465

PM7_Global_Softness_ev 0.18703824932198634

PM7_Chemical_Potential_ev -5.3635

PM7_Electronigativity_ev 5.3635

PM7_Back_Donation_Energy_ev -1.336625

PM7_Electrophilicity_ev 2.690277027027027

OPENEYE_Name 2-hydroxyacetaldehyde

SMILES C(=O)CO

Canonical_SMILES OCC=O

InChI 1/C2H4O2/c3-1-2-4/h1,4H,2H2

InChI_3D 1S/C2H4O2/c3-1-2-4/h1,4H,2H2

AuxInfo 1/0/N:1,2,3,4/rA:8nCCOOHHHH/rB:s1;d1;s2;s1;s2;s2;s4;/rC:;-.5,-.866,0;1,0,0;-1,-1.7321,0;-.25,.433,0;-.067,-1.116,0;-.933,-.616,0;-.75,-2.1651,0;

Duplicates ChEBI17071;ChEBI131198_t1;ChEBI183265_t1

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000017000-0000017249/ChEBI17071.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000017000-0000017249/ChEBI17071.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000017000-0000017249/ChEBI17071.sdf

Formula	C₂H₄O₂
MW	60.05
InChIKey	WGCNASOHLSPBMP-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	8
Number_Heavy_Atoms	4
Number_Rings	0
Number_Bonds	7
Rotat_Bonds	2
Unbranched_Chain	4
Chiral_Centers	0
ONatoms	2
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	2
Lipinski_Violations	0
XLogP3	0
XLogP	-1.06
logP	-0.8224
PSA	37.3
MR	13.0898
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-75.26604
PM7_Total_Energy_ev	-889.78622
PM7_Electronic_Energy_ev	-2456.38876
PM7_Dipole_Debye	2.99343
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.71
PM7_LUMO_Energy_ev	-0.017
PM7_COSMO_Area_square_ang	90.56
PM7_COSMO_Volue_cubic_ang	73.09
PM7_Electron_Affinity_ev	0.017
PM7_Ionization_Energy_ev	10.71
PM7_Energy_Gap_ev	10.693
PM7_Global_Hardness_ev	5.3465
PM7_Global_Softness_ev	0.18703824932198634
PM7_Chemical_Potential_ev	-5.3635
PM7_Electronigativity_ev	5.3635
PM7_Back_Donation_Energy_ev	-1.336625
PM7_Electrophilicity_ev	2.690277027027027
OPENEYE_Name	2-hydroxyacetaldehyde
SMILES	C(=O)CO
Canonical_SMILES	OCC=O
InChI	1/C2H4O2/c3-1-2-4/h1,4H,2H2
InChI_3D	1S/C2H4O2/c3-1-2-4/h1,4H,2H2
AuxInfo	1/0/N:1,2,3,4/rA:8nCCOOHHHH/rB:s1;d1;s2;s1;s2;s2;s4;/rC:;-.5,-.866,0;1,0,0;-1,-1.7321,0;-.25,.433,0;-.067,-1.116,0;-.933,-.616,0;-.75,-2.1651,0;
Duplicates	ChEBI17071;ChEBI131198_t1;ChEBI183265_t1
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000017000-0000017249/ChEBI17071.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000017000-0000017249/ChEBI17071.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000017000-0000017249/ChEBI17071.sdf