CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI46660_t0 (13659)

Formula C₃H₄O₃

MW 88.06

InChIKey JLPAWRLRMTZCSF-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 10

Number_Heavy_Atoms 6

Number_Rings 0

Number_Bonds 9

Rotat_Bonds 3

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 3

HB_Donor 1

HB_Acceptor 3

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP -1.16

logP -1.2533

PSA 54.37

MR 18.0968

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -95.24366

PM7_Total_Energy_ev -1307.27278

PM7_Electronic_Energy_ev -4180.67345

PM7_Dipole_Debye 2.00525

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.272

PM7_LUMO_Energy_ev -1.185

PM7_COSMO_Area_square_ang 116.25

PM7_COSMO_Volue_cubic_ang 101.3

PM7_Electron_Affinity_ev 1.185

PM7_Ionization_Energy_ev 10.272

PM7_Energy_Gap_ev 9.087

PM7_Global_Hardness_ev 4.5435

PM7_Global_Softness_ev 0.22009464069549906

PM7_Chemical_Potential_ev -5.7285

PM7_Electronigativity_ev 5.7285

PM7_Back_Donation_Energy_ev -1.135875

PM7_Electrophilicity_ev 3.611281198415319

OPENEYE_Name 3-hydroxy-2-oxo-propanal

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

Canonical_SMILES OCC(=O)C=O

InChI 1/C3H4O3/c4-1-3(6)2-5/h1,5H,2H2

InChI_3D 1S/C3H4O3/c4-1-3(6)2-5/h1,5H,2H2

AuxInfo 1/0/N:1,3,2,4,6,5/rA:10nCCCOOOHHHH/rB:s1;s2;d1;d2;s3;s1;s3;s3;s6;/rC:;-.5,-.866,0;0,-1.7321,0;1,0,0;-1.5,-.866,0;.5,-2.5981,0;-.25,.433,0;.433,-1.4821,0;-.433,-1.9821,0;1,-2.5981,0;

Duplicates ChEBI46660_t0

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000046500-0000046749/ChEBI46660_t0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000046500-0000046749/ChEBI46660_t0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000046500-0000046749/ChEBI46660_t0.sdf

Formula	C₃H₄O₃
MW	88.06
InChIKey	JLPAWRLRMTZCSF-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	10
Number_Heavy_Atoms	6
Number_Rings	0
Number_Bonds	9
Rotat_Bonds	3
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	3
HB_Donor	1
HB_Acceptor	3
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	-1.16
logP	-1.2533
PSA	54.37
MR	18.0968
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-95.24366
PM7_Total_Energy_ev	-1307.27278
PM7_Electronic_Energy_ev	-4180.67345
PM7_Dipole_Debye	2.00525
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.272
PM7_LUMO_Energy_ev	-1.185
PM7_COSMO_Area_square_ang	116.25
PM7_COSMO_Volue_cubic_ang	101.3
PM7_Electron_Affinity_ev	1.185
PM7_Ionization_Energy_ev	10.272
PM7_Energy_Gap_ev	9.087
PM7_Global_Hardness_ev	4.5435
PM7_Global_Softness_ev	0.22009464069549906
PM7_Chemical_Potential_ev	-5.7285
PM7_Electronigativity_ev	5.7285
PM7_Back_Donation_Energy_ev	-1.135875
PM7_Electrophilicity_ev	3.611281198415319
OPENEYE_Name	3-hydroxy-2-oxo-propanal
SMILES	C(=O)C(=O)CO
Canonical_SMILES	OCC(=O)C=O
InChI	1/C3H4O3/c4-1-3(6)2-5/h1,5H,2H2
InChI_3D	1S/C3H4O3/c4-1-3(6)2-5/h1,5H,2H2
AuxInfo	1/0/N:1,3,2,4,6,5/rA:10nCCCOOOHHHH/rB:s1;s2;d1;d2;s3;s1;s3;s3;s6;/rC:;-.5,-.866,0;0,-1.7321,0;1,0,0;-1.5,-.866,0;.5,-2.5981,0;-.25,.433,0;.433,-1.4821,0;-.433,-1.9821,0;1,-2.5981,0;
Duplicates	ChEBI46660_t0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000046500-0000046749/ChEBI46660_t0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000046500-0000046749/ChEBI46660_t0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000046500-0000046749/ChEBI46660_t0.sdf