CompChem-Database: compound details

CompChem-Database: details for selected entry

DB03902 (4198)

Formula C₂H₂O₄

MW 90.04

InChIKey MUBZPKHOEPUJKR-URFANOEDNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 8

Number_Heavy_Atoms 6

Number_Rings 0

Number_Bonds 7

Rotat_Bonds 3

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 4

HB_Donor 2

HB_Acceptor 4

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP -1.66

logP -0.8444

PSA 74.6

MR 15.2716

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -159.16145

PM7_Total_Energy_ev -1453.80327

PM7_Electronic_Energy_ev -4407.87942

PM7_Dipole_Debye 0.00105

PM7_Point_Group C2h

PM7_HOMO_Energy_ev -11.337

PM7_LUMO_Energy_ev -0.914

PM7_COSMO_Area_square_ang 107.1

PM7_COSMO_Volue_cubic_ang 90.31

PM7_Electron_Affinity_ev 0.914

PM7_Ionization_Energy_ev 11.337

PM7_Energy_Gap_ev 10.423

PM7_Global_Hardness_ev 5.2115

PM7_Global_Softness_ev 0.19188333493236112

PM7_Chemical_Potential_ev -6.1255

PM7_Electronigativity_ev 6.1255

PM7_Back_Donation_Energy_ev -1.302875

PM7_Electrophilicity_ev 3.5998992852345775

OPENEYE_Name oxalic acid

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

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

InChI 1/C2H2O4/c3-1(4)2(5)6/h(H,3,4)(H,5,6)/f/h3,5H

InChI_3D 1S/C2H2O4/c3-1(4)2(5)6/h(H,3,4)(H,5,6)

AuxInfo 1/1/N:1,2,3,5,4,6/E:(1,2)(3,4,5,6)/gE:(1,2)/F:1,2,5,3,6,4/E:(1,2)(3,5)(4,6)/rA:8nCCOOOOHH/rB:s1;d1;d2;s1;s2;s5;s6;/rC:;-.5,-.866,0;1,0,0;-1.5,-.866,0;-.5,.866,0;0,-1.7321,0;-.25,1.299,0;-.25,-2.1651,0;

Duplicates DB03902

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003750-0000003999/DB03902.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003750-0000003999/DB03902.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003750-0000003999/DB03902.sdf

Formula	C₂H₂O₄
MW	90.04
InChIKey	MUBZPKHOEPUJKR-URFANOEDNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	8
Number_Heavy_Atoms	6
Number_Rings	0
Number_Bonds	7
Rotat_Bonds	3
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	4
HB_Donor	2
HB_Acceptor	4
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	-1.66
logP	-0.8444
PSA	74.6
MR	15.2716
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-159.16145
PM7_Total_Energy_ev	-1453.80327
PM7_Electronic_Energy_ev	-4407.87942
PM7_Dipole_Debye	0.00105
PM7_Point_Group	C2h
PM7_HOMO_Energy_ev	-11.337
PM7_LUMO_Energy_ev	-0.914
PM7_COSMO_Area_square_ang	107.1
PM7_COSMO_Volue_cubic_ang	90.31
PM7_Electron_Affinity_ev	0.914
PM7_Ionization_Energy_ev	11.337
PM7_Energy_Gap_ev	10.423
PM7_Global_Hardness_ev	5.2115
PM7_Global_Softness_ev	0.19188333493236112
PM7_Chemical_Potential_ev	-6.1255
PM7_Electronigativity_ev	6.1255
PM7_Back_Donation_Energy_ev	-1.302875
PM7_Electrophilicity_ev	3.5998992852345775
OPENEYE_Name	oxalic acid
SMILES	C(=O)(C(=O)O)O
Canonical_SMILES	OC(=O)C(=O)O
InChI	1/C2H2O4/c3-1(4)2(5)6/h(H,3,4)(H,5,6)/f/h3,5H
InChI_3D	1S/C2H2O4/c3-1(4)2(5)6/h(H,3,4)(H,5,6)
AuxInfo	1/1/N:1,2,3,5,4,6/E:(1,2)(3,4,5,6)/gE:(1,2)/F:1,2,5,3,6,4/E:(1,2)(3,5)(4,6)/rA:8nCCOOOOHH/rB:s1;d1;d2;s1;s2;s5;s6;/rC:;-.5,-.866,0;1,0,0;-1.5,-.866,0;-.5,.866,0;0,-1.7321,0;-.25,1.299,0;-.25,-2.1651,0;
Duplicates	DB03902
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003750-0000003999/DB03902.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003750-0000003999/DB03902.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003750-0000003999/DB03902.sdf