CompChem-Database: compound details

CompChem-Database: details for selected entry

DB02201 (2456)

Formula C₃H₂O₄

MW 102.05

InChIKey OFOBLEOULBTSOW-VEXWJVBSNA-L

Entry_Date 2023-09-01

Net_Charge -2

Number_Atoms 11

Number_Heavy_Atoms 7

Number_Rings 0

Number_Bonds 10

Rotat_Bonds 4

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 -0.38

logP -0.4543

PSA 74.6

MR 20.0786

ABS 0.56

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -162.00833

PM7_Total_Energy_ev -1577.02278

PM7_Electronic_Energy_ev -5105.00103

PM7_Dipole_Debye 3.48792

PM7_Point_Group C2

PM7_HOMO_Energy_ev -0.515

PM7_LUMO_Energy_ev 11.174

PM7_COSMO_Area_square_ang 120.49

PM7_COSMO_Volue_cubic_ang 107.1

PM7_Electron_Affinity_ev -11.174

PM7_Ionization_Energy_ev 0.515

PM7_Energy_Gap_ev 11.689

PM7_Global_Hardness_ev 5.8445

PM7_Global_Softness_ev 0.17110103516126274

PM7_Chemical_Potential_ev 5.3295

PM7_Electronigativity_ev -5.3295

PM7_Back_Donation_Energy_ev -1.461125

PM7_Electrophilicity_ev 2.4299401360253228

OPENEYE_Name propanedioate

SMILES C(=O)(CC(=O)[O-])[O-]

Canonical_SMILES OC(=O)CC(=O)O

InChI 1/C3H4O4/c4-2(5)1-3(6)7/h1H2,(H,4,5)(H,6,7)/p-2/fC3H2O4/q-2

InChI_3D 1S/C3H4O4/c4-2(5)1-3(6)7/h1H2,(H,4,5)(H,6,7)

AuxInfo 1/1/N:3,1,2,4,6,5,7/E:(2,3)(4,5,6,7)/gE:(1,2)/F:m/E:m/rA:9nCCCO-O-OOHH/rB:;s1s2;s1;s2;d1;d2;s3;s3;/rC:;-1,-1.7321,0;-.5,-.866,0;-.5,.866,0;-.5,-2.5981,0;1,0,0;-2,-1.7321,0;-.067,-1.116,0;-.933,-.616,0;

Duplicates DB02201;DB05732_m2

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002000-0000002249/DB02201.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002000-0000002249/DB02201.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002000-0000002249/DB02201.sdf

Formula	C₃H₂O₄
MW	102.05
InChIKey	OFOBLEOULBTSOW-VEXWJVBSNA-L
Entry_Date	2023-09-01
Net_Charge	-2
Number_Atoms	11
Number_Heavy_Atoms	7
Number_Rings	0
Number_Bonds	10
Rotat_Bonds	4
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	-0.38
logP	-0.4543
PSA	74.6
MR	20.0786
ABS	0.56
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-162.00833
PM7_Total_Energy_ev	-1577.02278
PM7_Electronic_Energy_ev	-5105.00103
PM7_Dipole_Debye	3.48792
PM7_Point_Group	C2
PM7_HOMO_Energy_ev	-0.515
PM7_LUMO_Energy_ev	11.174
PM7_COSMO_Area_square_ang	120.49
PM7_COSMO_Volue_cubic_ang	107.1
PM7_Electron_Affinity_ev	-11.174
PM7_Ionization_Energy_ev	0.515
PM7_Energy_Gap_ev	11.689
PM7_Global_Hardness_ev	5.8445
PM7_Global_Softness_ev	0.17110103516126274
PM7_Chemical_Potential_ev	5.3295
PM7_Electronigativity_ev	-5.3295
PM7_Back_Donation_Energy_ev	-1.461125
PM7_Electrophilicity_ev	2.4299401360253228
OPENEYE_Name	propanedioate
SMILES	C(=O)(CC(=O)[O-])[O-]
Canonical_SMILES	OC(=O)CC(=O)O
InChI	1/C3H4O4/c4-2(5)1-3(6)7/h1H2,(H,4,5)(H,6,7)/p-2/fC3H2O4/q-2
InChI_3D	1S/C3H4O4/c4-2(5)1-3(6)7/h1H2,(H,4,5)(H,6,7)
AuxInfo	1/1/N:3,1,2,4,6,5,7/E:(2,3)(4,5,6,7)/gE:(1,2)/F:m/E:m/rA:9nCCCO-O-OOHH/rB:;s1s2;s1;s2;d1;d2;s3;s3;/rC:;-1,-1.7321,0;-.5,-.866,0;-.5,.866,0;-.5,-2.5981,0;1,0,0;-2,-1.7321,0;-.067,-1.116,0;-.933,-.616,0;
Duplicates	DB02201;DB05732_m2
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002000-0000002249/DB02201.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002000-0000002249/DB02201.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002000-0000002249/DB02201.sdf