CompChem-Database: compound details

CompChem-Database: details for selected entry

DB00119 (12)

Formula C₃H₄O₃

MW 88.06

InChIKey LCTONWCANYUPML-JSWHHWTPNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 10

Number_Heavy_Atoms 6

Number_Rings 0

Number_Bonds 9

Rotat_Bonds 2

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 3

HB_Donor 1

HB_Acceptor 3

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP -1.03

logP -0.34

PSA 54.37

MR 18.5068

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -121.30528

PM7_Total_Energy_ev -1308.40329

PM7_Electronic_Energy_ev -4254.48523

PM7_Dipole_Debye 1.25365

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -10.647

PM7_LUMO_Energy_ev -0.843

PM7_COSMO_Area_square_ang 115.39

PM7_COSMO_Volue_cubic_ang 101.05

PM7_Electron_Affinity_ev 0.843

PM7_Ionization_Energy_ev 10.647

PM7_Energy_Gap_ev 9.804

PM7_Global_Hardness_ev 4.902

PM7_Global_Softness_ev 0.2039983680130559

PM7_Chemical_Potential_ev -5.745

PM7_Electronigativity_ev 5.745

PM7_Back_Donation_Energy_ev -1.2255

PM7_Electrophilicity_ev 3.366485618115055

OPENEYE_Name 2-oxopropanoic acid

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

Canonical_SMILES OC(=O)C(=O)C

InChI 1/C3H4O3/c1-2(4)3(5)6/h1H3,(H,5,6)/f/h5H

InChI_3D 1S/C3H4O3/c1-2(4)3(5)6/h1H3,(H,5,6)

AuxInfo 1/1/N:3,1,2,4,5,6/E:(5,6)/F:3,1,2,4,6,5/rA:10nCCCOOOHHHH/rB:s1;s1;d1;d2;s2;s3;s3;s3;s6;/rC:;-.5,-.866,0;-.5,.866,0;1,0,0;-1.5,-.866,0;0,-1.7321,0;-.933,.616,0;-.75,1.299,0;-.067,1.116,0;-.25,-2.1651,0;

Duplicates DB00119

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000000-0000000249/DB00119.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000000-0000000249/DB00119.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000000-0000000249/DB00119.sdf

Formula	C₃H₄O₃
MW	88.06
InChIKey	LCTONWCANYUPML-JSWHHWTPNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	10
Number_Heavy_Atoms	6
Number_Rings	0
Number_Bonds	9
Rotat_Bonds	2
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	3
HB_Donor	1
HB_Acceptor	3
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	-1.03
logP	-0.34
PSA	54.37
MR	18.5068
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-121.30528
PM7_Total_Energy_ev	-1308.40329
PM7_Electronic_Energy_ev	-4254.48523
PM7_Dipole_Debye	1.25365
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-10.647
PM7_LUMO_Energy_ev	-0.843
PM7_COSMO_Area_square_ang	115.39
PM7_COSMO_Volue_cubic_ang	101.05
PM7_Electron_Affinity_ev	0.843
PM7_Ionization_Energy_ev	10.647
PM7_Energy_Gap_ev	9.804
PM7_Global_Hardness_ev	4.902
PM7_Global_Softness_ev	0.2039983680130559
PM7_Chemical_Potential_ev	-5.745
PM7_Electronigativity_ev	5.745
PM7_Back_Donation_Energy_ev	-1.2255
PM7_Electrophilicity_ev	3.366485618115055
OPENEYE_Name	2-oxopropanoic acid
SMILES	C(=O)(C(=O)O)C
Canonical_SMILES	OC(=O)C(=O)C
InChI	1/C3H4O3/c1-2(4)3(5)6/h1H3,(H,5,6)/f/h5H
InChI_3D	1S/C3H4O3/c1-2(4)3(5)6/h1H3,(H,5,6)
AuxInfo	1/1/N:3,1,2,4,5,6/E:(5,6)/F:3,1,2,4,6,5/rA:10nCCCOOOHHHH/rB:s1;s1;d1;d2;s2;s3;s3;s3;s6;/rC:;-.5,-.866,0;-.5,.866,0;1,0,0;-1.5,-.866,0;0,-1.7321,0;-.933,.616,0;-.75,1.299,0;-.067,1.116,0;-.25,-2.1651,0;
Duplicates	DB00119
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000000-0000000249/DB00119.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000000-0000000249/DB00119.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000000-0000000249/DB00119.sdf