CompChem-Database: compound details

CompChem-Database: details for selected entry

DB03589 (3869)

Formula C₃H₂O₅

MW 118.05

InChIKey XEEVLJKYYUVTRC-AOTPWWKUNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 10

Number_Heavy_Atoms 8

Number_Rings 0

Number_Bonds 9

Rotat_Bonds 4

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 5

HB_Donor 2

HB_Acceptor 5

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP -1.64

logP -1.2753

PSA 91.67

MR 20.2786

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -175.61043

PM7_Total_Energy_ev -1871.07135

PM7_Electronic_Energy_ev -6544.38474

PM7_Dipole_Debye 3.7899

PM7_Point_Group C2v

PM7_HOMO_Energy_ev -11.111

PM7_LUMO_Energy_ev -2.413

PM7_COSMO_Area_square_ang 126.9

PM7_COSMO_Volue_cubic_ang 113.75

PM7_Electron_Affinity_ev 2.413

PM7_Ionization_Energy_ev 11.111

PM7_Energy_Gap_ev 8.698

PM7_Global_Hardness_ev 4.349

PM7_Global_Softness_ev 0.22993791676247413

PM7_Chemical_Potential_ev -6.762

PM7_Electronigativity_ev 6.762

PM7_Back_Donation_Energy_ev -1.08725

PM7_Electrophilicity_ev 5.256914693032881

OPENEYE_Name 2-oxopropanedioic acid

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

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

InChI 1/C3H2O5/c4-1(2(5)6)3(7)8/h(H,5,6)(H,7,8)/f/h5,7H

InChI_3D 1S/C3H2O5/c4-1(2(5)6)3(7)8/h(H,5,6)(H,7,8)

AuxInfo 1/1/N:1,2,3,4,5,7,6,8/E:(2,3)(5,6,7,8)/gE:(1,2)/F:1,2,3,4,7,5,8,6/E:(2,3)(5,7)(6,8)/rA:10nCCCOOOOOHH/rB:s1;s1;d1;d2;d3;s2;s3;s7;s8;/rC:;-.5,-.866,0;-.5,.866,0;1,0,0;-1.5,-.866,0;-1.5,.866,0;0,-1.7321,0;0,1.7321,0;-.25,-2.1651,0;-.25,2.1651,0;

Duplicates DB03589

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003500-0000003749/DB03589.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003500-0000003749/DB03589.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003500-0000003749/DB03589.sdf

Formula	C₃H₂O₅
MW	118.05
InChIKey	XEEVLJKYYUVTRC-AOTPWWKUNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	10
Number_Heavy_Atoms	8
Number_Rings	0
Number_Bonds	9
Rotat_Bonds	4
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	5
HB_Donor	2
HB_Acceptor	5
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	-1.64
logP	-1.2753
PSA	91.67
MR	20.2786
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-175.61043
PM7_Total_Energy_ev	-1871.07135
PM7_Electronic_Energy_ev	-6544.38474
PM7_Dipole_Debye	3.7899
PM7_Point_Group	C2v
PM7_HOMO_Energy_ev	-11.111
PM7_LUMO_Energy_ev	-2.413
PM7_COSMO_Area_square_ang	126.9
PM7_COSMO_Volue_cubic_ang	113.75
PM7_Electron_Affinity_ev	2.413
PM7_Ionization_Energy_ev	11.111
PM7_Energy_Gap_ev	8.698
PM7_Global_Hardness_ev	4.349
PM7_Global_Softness_ev	0.22993791676247413
PM7_Chemical_Potential_ev	-6.762
PM7_Electronigativity_ev	6.762
PM7_Back_Donation_Energy_ev	-1.08725
PM7_Electrophilicity_ev	5.256914693032881
OPENEYE_Name	2-oxopropanedioic acid
SMILES	C(=O)(C(=O)O)C(=O)O
Canonical_SMILES	O=C(C(=O)O)C(=O)O
InChI	1/C3H2O5/c4-1(2(5)6)3(7)8/h(H,5,6)(H,7,8)/f/h5,7H
InChI_3D	1S/C3H2O5/c4-1(2(5)6)3(7)8/h(H,5,6)(H,7,8)
AuxInfo	1/1/N:1,2,3,4,5,7,6,8/E:(2,3)(5,6,7,8)/gE:(1,2)/F:1,2,3,4,7,5,8,6/E:(2,3)(5,7)(6,8)/rA:10nCCCOOOOOHH/rB:s1;s1;d1;d2;d3;s2;s3;s7;s8;/rC:;-.5,-.866,0;-.5,.866,0;1,0,0;-1.5,-.866,0;-1.5,.866,0;0,-1.7321,0;0,1.7321,0;-.25,-2.1651,0;-.25,2.1651,0;
Duplicates	DB03589
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003500-0000003749/DB03589.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003500-0000003749/DB03589.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003500-0000003749/DB03589.sdf