CompChem-Database: compound details

CompChem-Database: details for selected entry

DB04343 (4661)

Formula C₂H₂O₃

MW 74.04

InChIKey HHLFWLYXYJOTON-JLSKMEETNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 7

Number_Heavy_Atoms 5

Number_Rings 0

Number_Bonds 6

Rotat_Bonds 2

Unbranched_Chain 2

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 -1.23

logP -0.7301

PSA 54.37

MR 13.6998

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -103.38233

PM7_Total_Energy_ev -1157.85531

PM7_Electronic_Energy_ev -3229.17356

PM7_Dipole_Debye 2.12639

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -10.878

PM7_LUMO_Energy_ev -1.395

PM7_COSMO_Area_square_ang 95.23

PM7_COSMO_Volue_cubic_ang 78.22

PM7_Electron_Affinity_ev 1.395

PM7_Ionization_Energy_ev 10.878

PM7_Energy_Gap_ev 9.483

PM7_Global_Hardness_ev 4.7415

PM7_Global_Softness_ev 0.21090372245070124

PM7_Chemical_Potential_ev -6.1365

PM7_Electronigativity_ev 6.1365

PM7_Back_Donation_Energy_ev -1.185375

PM7_Electrophilicity_ev 3.970961958241063

OPENEYE_Name oxaldehydic acid

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

Canonical_SMILES O=CC(=O)O

InChI 1/C2H2O3/c3-1-2(4)5/h1H,(H,4,5)/f/h4H

InChI_3D 1S/C2H2O3/c3-1-2(4)5/h1H,(H,4,5)

AuxInfo 1/1/N:1,2,3,4,5/E:(4,5)/F:1,2,3,5,4/rA:7nCCOOOHH/rB:s1;d1;d2;s2;s1;s5;/rC:;-.5,-.866,0;1,0,0;-1.5,-.866,0;0,-1.7321,0;-.25,.433,0;-.25,-2.1651,0;

Duplicates DB04343

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004250-0000004499/DB04343.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004250-0000004499/DB04343.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004250-0000004499/DB04343.sdf

Formula	C₂H₂O₃
MW	74.04
InChIKey	HHLFWLYXYJOTON-JLSKMEETNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	7
Number_Heavy_Atoms	5
Number_Rings	0
Number_Bonds	6
Rotat_Bonds	2
Unbranched_Chain	2
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	-1.23
logP	-0.7301
PSA	54.37
MR	13.6998
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-103.38233
PM7_Total_Energy_ev	-1157.85531
PM7_Electronic_Energy_ev	-3229.17356
PM7_Dipole_Debye	2.12639
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-10.878
PM7_LUMO_Energy_ev	-1.395
PM7_COSMO_Area_square_ang	95.23
PM7_COSMO_Volue_cubic_ang	78.22
PM7_Electron_Affinity_ev	1.395
PM7_Ionization_Energy_ev	10.878
PM7_Energy_Gap_ev	9.483
PM7_Global_Hardness_ev	4.7415
PM7_Global_Softness_ev	0.21090372245070124
PM7_Chemical_Potential_ev	-6.1365
PM7_Electronigativity_ev	6.1365
PM7_Back_Donation_Energy_ev	-1.185375
PM7_Electrophilicity_ev	3.970961958241063
OPENEYE_Name	oxaldehydic acid
SMILES	C(=O)C(=O)O
Canonical_SMILES	O=CC(=O)O
InChI	1/C2H2O3/c3-1-2(4)5/h1H,(H,4,5)/f/h4H
InChI_3D	1S/C2H2O3/c3-1-2(4)5/h1H,(H,4,5)
AuxInfo	1/1/N:1,2,3,4,5/E:(4,5)/F:1,2,3,5,4/rA:7nCCOOOHH/rB:s1;d1;d2;s2;s1;s5;/rC:;-.5,-.866,0;1,0,0;-1.5,-.866,0;0,-1.7321,0;-.25,.433,0;-.25,-2.1651,0;
Duplicates	DB04343
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004250-0000004499/DB04343.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004250-0000004499/DB04343.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004250-0000004499/DB04343.sdf