CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI42056_t0 (13091)

Formula C₅H₄O₆

MW 160.08

InChIKey TVKBBTQJNQDZRU-PSPNOWEWNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 15

Number_Heavy_Atoms 11

Number_Rings 0

Number_Bonds 14

Rotat_Bonds 6

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 6

HB_Donor 2

HB_Acceptor 6

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP -2.67

logP -1.3161

PSA 108.74

MR 30.0926

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -225.23129

PM7_Total_Energy_ev -2439.59652

PM7_Electronic_Energy_ev -10282.22809

PM7_Dipole_Debye 1.24779

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.92

PM7_LUMO_Energy_ev -1.282

PM7_COSMO_Area_square_ang 168.74

PM7_COSMO_Volue_cubic_ang 164.38

PM7_Electron_Affinity_ev 1.282

PM7_Ionization_Energy_ev 10.92

PM7_Energy_Gap_ev 9.638

PM7_Global_Hardness_ev 4.819

PM7_Global_Softness_ev 0.20751193193608633

PM7_Chemical_Potential_ev -6.101

PM7_Electronigativity_ev 6.101

PM7_Back_Donation_Energy_ev -1.20475

PM7_Electrophilicity_ev 3.862025420211662

OPENEYE_Name 2,4-dioxopentanedioic acid

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

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

InChI 1/C5H4O6/c6-2(4(8)9)1-3(7)5(10)11/h1H2,(H,8,9)(H,10,11)/f/h8,10H

InChI_3D 1S/C5H4O6/c6-2(4(8)9)1-3(7)5(10)11/h1H2,(H,8,9)(H,10,11)

AuxInfo 1/1/N:5,1,2,3,4,6,7,8,10,9,11/E:(2,3)(4,5)(6,7)(8,9,10,11)/gE:(1,2)/F:5,1,2,3,4,6,7,10,8,11,9/E:(2,3)(4,5)(6,7)(8,10)(9,11)/rA:15nCCCCCOOOOOOHHHH/rB:;s1;s2;s1s2;d1;d2;d3;d4;s3;s4;s5;s5;s10;s11;/rC:;-1,1.7321,0;-.5,-.866,0;-.5,2.5981,0;-.5,.866,0;1,0,0;-2,1.7321,0;-1.5,-.866,0;.5,2.5981,0;0,-1.7321,0;-1,3.4641,0;-.933,.616,0;-.067,1.116,0;-.25,-2.1651,0;-.75,3.8971,0;

Duplicates ChEBI42056_t0

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000042000-0000042249/ChEBI42056_t0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000042000-0000042249/ChEBI42056_t0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000042000-0000042249/ChEBI42056_t0.sdf

Formula	C₅H₄O₆
MW	160.08
InChIKey	TVKBBTQJNQDZRU-PSPNOWEWNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	15
Number_Heavy_Atoms	11
Number_Rings	0
Number_Bonds	14
Rotat_Bonds	6
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	6
HB_Donor	2
HB_Acceptor	6
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	-2.67
logP	-1.3161
PSA	108.74
MR	30.0926
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-225.23129
PM7_Total_Energy_ev	-2439.59652
PM7_Electronic_Energy_ev	-10282.22809
PM7_Dipole_Debye	1.24779
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.92
PM7_LUMO_Energy_ev	-1.282
PM7_COSMO_Area_square_ang	168.74
PM7_COSMO_Volue_cubic_ang	164.38
PM7_Electron_Affinity_ev	1.282
PM7_Ionization_Energy_ev	10.92
PM7_Energy_Gap_ev	9.638
PM7_Global_Hardness_ev	4.819
PM7_Global_Softness_ev	0.20751193193608633
PM7_Chemical_Potential_ev	-6.101
PM7_Electronigativity_ev	6.101
PM7_Back_Donation_Energy_ev	-1.20475
PM7_Electrophilicity_ev	3.862025420211662
OPENEYE_Name	2,4-dioxopentanedioic acid
SMILES	C(=O)(C(=O)O)CC(=O)C(=O)O
Canonical_SMILES	O=C(C(=O)O)CC(=O)C(=O)O
InChI	1/C5H4O6/c6-2(4(8)9)1-3(7)5(10)11/h1H2,(H,8,9)(H,10,11)/f/h8,10H
InChI_3D	1S/C5H4O6/c6-2(4(8)9)1-3(7)5(10)11/h1H2,(H,8,9)(H,10,11)
AuxInfo	1/1/N:5,1,2,3,4,6,7,8,10,9,11/E:(2,3)(4,5)(6,7)(8,9,10,11)/gE:(1,2)/F:5,1,2,3,4,6,7,10,8,11,9/E:(2,3)(4,5)(6,7)(8,10)(9,11)/rA:15nCCCCCOOOOOOHHHH/rB:;s1;s2;s1s2;d1;d2;d3;d4;s3;s4;s5;s5;s10;s11;/rC:;-1,1.7321,0;-.5,-.866,0;-.5,2.5981,0;-.5,.866,0;1,0,0;-2,1.7321,0;-1.5,-.866,0;.5,2.5981,0;0,-1.7321,0;-1,3.4641,0;-.933,.616,0;-.067,1.116,0;-.25,-2.1651,0;-.75,3.8971,0;
Duplicates	ChEBI42056_t0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000042000-0000042249/ChEBI42056_t0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000042000-0000042249/ChEBI42056_t0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000042000-0000042249/ChEBI42056_t0.sdf