CompChem-Database: compound details

CompChem-Database: details for selected entry

DB03587 (3867)

Formula C₃H₄O₂

MW 72.06

InChIKey AIJULSRZWUXGPQ-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 9

Number_Heavy_Atoms 5

Number_Rings 0

Number_Bonds 8

Rotat_Bonds 1

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 2

HB_Donor 0

HB_Acceptor 2

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 2

Lipinski_Violations 0

XLogP3 0

XLogP -0.37

logP -0.2257

PSA 34.14

MR 16.935

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -65.72034

PM7_Total_Energy_ev -1012.4871

PM7_Electronic_Energy_ev -3053.60114

PM7_Dipole_Debye 0.72429

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -10.21

PM7_LUMO_Energy_ev -1.022

PM7_COSMO_Area_square_ang 105.2

PM7_COSMO_Volue_cubic_ang 90.07

PM7_Electron_Affinity_ev 1.022

PM7_Ionization_Energy_ev 10.21

PM7_Energy_Gap_ev 9.188

PM7_Global_Hardness_ev 4.594

PM7_Global_Softness_ev 0.21767522855899

PM7_Chemical_Potential_ev -5.616

PM7_Electronigativity_ev 5.616

PM7_Back_Donation_Energy_ev -1.1485

PM7_Electrophilicity_ev 3.432679146713104

OPENEYE_Name 2-oxopropanal

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

Canonical_SMILES O=CC(=O)C

InChI 1/C3H4O2/c1-3(5)2-4/h2H,1H3

InChI_3D 1S/C3H4O2/c1-3(5)2-4/h2H,1H3

AuxInfo 1/0/N:3,1,2,4,5/rA:9nCCCOOHHHH/rB:s1;s2;d1;d2;s1;s3;s3;s3;/rC:;-.5,-.866,0;-1.5,-.866,0;1,0,0;0,-1.7321,0;-.25,.433,0;-1.5,-.366,0;-1.5,-1.366,0;-2,-.866,0;

Duplicates DB03587

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003500-0000003749/DB03587.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003500-0000003749/DB03587.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003500-0000003749/DB03587.sdf

Formula	C₃H₄O₂
MW	72.06
InChIKey	AIJULSRZWUXGPQ-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	9
Number_Heavy_Atoms	5
Number_Rings	0
Number_Bonds	8
Rotat_Bonds	1
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	2
HB_Donor	0
HB_Acceptor	2
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	2
Lipinski_Violations	0
XLogP3	0
XLogP	-0.37
logP	-0.2257
PSA	34.14
MR	16.935
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-65.72034
PM7_Total_Energy_ev	-1012.4871
PM7_Electronic_Energy_ev	-3053.60114
PM7_Dipole_Debye	0.72429
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-10.21
PM7_LUMO_Energy_ev	-1.022
PM7_COSMO_Area_square_ang	105.2
PM7_COSMO_Volue_cubic_ang	90.07
PM7_Electron_Affinity_ev	1.022
PM7_Ionization_Energy_ev	10.21
PM7_Energy_Gap_ev	9.188
PM7_Global_Hardness_ev	4.594
PM7_Global_Softness_ev	0.21767522855899
PM7_Chemical_Potential_ev	-5.616
PM7_Electronigativity_ev	5.616
PM7_Back_Donation_Energy_ev	-1.1485
PM7_Electrophilicity_ev	3.432679146713104
OPENEYE_Name	2-oxopropanal
SMILES	C(=O)C(=O)C
Canonical_SMILES	O=CC(=O)C
InChI	1/C3H4O2/c1-3(5)2-4/h2H,1H3
InChI_3D	1S/C3H4O2/c1-3(5)2-4/h2H,1H3
AuxInfo	1/0/N:3,1,2,4,5/rA:9nCCCOOHHHH/rB:s1;s2;d1;d2;s1;s3;s3;s3;/rC:;-.5,-.866,0;-1.5,-.866,0;1,0,0;0,-1.7321,0;-.25,.433,0;-1.5,-.366,0;-1.5,-1.366,0;-2,-.866,0;
Duplicates	DB03587
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003500-0000003749/DB03587.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003500-0000003749/DB03587.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003500-0000003749/DB03587.sdf