CompChem-Database: compound details

CompChem-Database: details for selected entry

DB13519_m1 (11280)

Formula C₂O₄

MW 88.02

InChIKey MUBZPKHOEPUJKR-IRFIXJCZNA-L

Entry_Date 2023-09-01

Net_Charge -2

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 0

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP -0.46

logP -0.8444

PSA 74.6

MR 15.2716

ABS 0.56

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -143.10083

PM7_Total_Energy_ev -1426.45634

PM7_Electronic_Energy_ev -4002.17359

PM7_Dipole_Debye 0.00086

PM7_Point_Group D2d

PM7_HOMO_Energy_ev 0.835

PM7_LUMO_Energy_ev 11.66

PM7_COSMO_Area_square_ang 103.75

PM7_COSMO_Volue_cubic_ang 86.11

PM7_Electron_Affinity_ev -11.66

PM7_Ionization_Energy_ev -0.835

PM7_Energy_Gap_ev 10.825

PM7_Global_Hardness_ev 5.4125

PM7_Global_Softness_ev 0.18475750577367206

PM7_Chemical_Potential_ev 6.2475

PM7_Electronigativity_ev -6.2475

PM7_Back_Donation_Energy_ev -1.353125

PM7_Electrophilicity_ev 3.6056587759815244

OPENEYE_Name oxalate

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)/p-2/fC2O4/q-2

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:m/E:m/rA:6nCCO-O-OO/rB:s1;s1;s2;d1;d2;/rC:;-.5,-.866,0;-.5,.866,0;0,-1.7321,0;1,0,0;-1.5,-.866,0;

Duplicates DB13519_m1;DB13519_m2;DB13519_m3

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013500-0000013749/DB13519_m1.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013500-0000013749/DB13519_m1.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013500-0000013749/DB13519_m1.sdf

Formula	C₂O₄
MW	88.02
InChIKey	MUBZPKHOEPUJKR-IRFIXJCZNA-L
Entry_Date	2023-09-01
Net_Charge	-2
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	0
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	-0.46
logP	-0.8444
PSA	74.6
MR	15.2716
ABS	0.56
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-143.10083
PM7_Total_Energy_ev	-1426.45634
PM7_Electronic_Energy_ev	-4002.17359
PM7_Dipole_Debye	0.00086
PM7_Point_Group	D2d
PM7_HOMO_Energy_ev	0.835
PM7_LUMO_Energy_ev	11.66
PM7_COSMO_Area_square_ang	103.75
PM7_COSMO_Volue_cubic_ang	86.11
PM7_Electron_Affinity_ev	-11.66
PM7_Ionization_Energy_ev	-0.835
PM7_Energy_Gap_ev	10.825
PM7_Global_Hardness_ev	5.4125
PM7_Global_Softness_ev	0.18475750577367206
PM7_Chemical_Potential_ev	6.2475
PM7_Electronigativity_ev	-6.2475
PM7_Back_Donation_Energy_ev	-1.353125
PM7_Electrophilicity_ev	3.6056587759815244
OPENEYE_Name	oxalate
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)/p-2/fC2O4/q-2
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:m/E:m/rA:6nCCO-O-OO/rB:s1;s1;s2;d1;d2;/rC:;-.5,-.866,0;-.5,.866,0;0,-1.7321,0;1,0,0;-1.5,-.866,0;
Duplicates	DB13519_m1;DB13519_m2;DB13519_m3
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013500-0000013749/DB13519_m1.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013500-0000013749/DB13519_m1.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013500-0000013749/DB13519_m1.sdf