CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI1898_t1 (419)

Formula C₆H₄O₅

MW 156.09

InChIKey WLGLTNPFBKNYGG-FUWVEYSINA-L

Entry_Date 2023-11-01

Net_Charge -2

Number_Atoms 17

Number_Heavy_Atoms 11

Number_Rings 0

Number_Bonds 16

Rotat_Bonds 5

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 5

HB_Donor 2

HB_Acceptor 5

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP -0.1

logP -0.329

PSA 91.67

MR 34.2256

ABS 0.56

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -204.79695

PM7_Total_Energy_ev -2268.302

PM7_Electronic_Energy_ev -9348.3722

PM7_Dipole_Debye 5.58129

PM7_Point_Group C1

PM7_HOMO_Energy_ev -1.652

PM7_LUMO_Energy_ev 6.789

PM7_COSMO_Area_square_ang 174.92

PM7_COSMO_Volue_cubic_ang 169.86

PM7_Electron_Affinity_ev -6.789

PM7_Ionization_Energy_ev 1.652

PM7_Energy_Gap_ev 8.441

PM7_Global_Hardness_ev 4.2205

PM7_Global_Softness_ev 0.23693875133278047

PM7_Chemical_Potential_ev 2.5685

PM7_Electronigativity_ev -2.5685

PM7_Back_Donation_Energy_ev -1.055125

PM7_Electrophilicity_ev 0.7815652470086483

OPENEYE_Name (~{E})-2-methyl-4-oxo-pent-2-enedioate

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

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

InChI 1/C6H6O5/c1-3(5(8)9)2-4(7)6(10)11/h2H,1H3,(H,8,9)(H,10,11)/p-2/fC6H4O5/q-2

InChI_3D 1S/C6H6O5/c1-3(5(8)9)2-4(7)6(10)11/h2H,1H3,(H,8,9)(H,10,11)/b3-2+

AuxInfo 1/1/N:1,6,2,3,4,5,7,8,10,9,11/E:(8,9)(10,11)/F:m/E:m/rA:15nCCCCCCOOOO-O-HHHH/rB:s1;;s2;s3;w2s3;d3;d4;d5;s4;s5;s1;s1;s1;s6;/rC:;0,1,0;.866,2.5,0;-.866,1.5,0;1.7321,3,0;.866,1.5,0;0,3,0;-1.7321,1,0;2.5981,2.5,0;-.866,2.5,0;1.7321,4,0;.5,0,0;0,-.5,0;-.5,0,0;1.299,1.25,0;

Duplicates ChEBI1898_t1

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000001750-0000001999/ChEBI1898_t1.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000001750-0000001999/ChEBI1898_t1.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000001750-0000001999/ChEBI1898_t1.sdf

Formula	C₆H₄O₅
MW	156.09
InChIKey	WLGLTNPFBKNYGG-FUWVEYSINA-L
Entry_Date	2023-11-01
Net_Charge	-2
Number_Atoms	17
Number_Heavy_Atoms	11
Number_Rings	0
Number_Bonds	16
Rotat_Bonds	5
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	5
HB_Donor	2
HB_Acceptor	5
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	-0.1
logP	-0.329
PSA	91.67
MR	34.2256
ABS	0.56
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-204.79695
PM7_Total_Energy_ev	-2268.302
PM7_Electronic_Energy_ev	-9348.3722
PM7_Dipole_Debye	5.58129
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-1.652
PM7_LUMO_Energy_ev	6.789
PM7_COSMO_Area_square_ang	174.92
PM7_COSMO_Volue_cubic_ang	169.86
PM7_Electron_Affinity_ev	-6.789
PM7_Ionization_Energy_ev	1.652
PM7_Energy_Gap_ev	8.441
PM7_Global_Hardness_ev	4.2205
PM7_Global_Softness_ev	0.23693875133278047
PM7_Chemical_Potential_ev	2.5685
PM7_Electronigativity_ev	-2.5685
PM7_Back_Donation_Energy_ev	-1.055125
PM7_Electrophilicity_ev	0.7815652470086483
OPENEYE_Name	(~{E})-2-methyl-4-oxo-pent-2-enedioate
SMILES	CC(=CC(=O)C(=O)[O-])C(=O)[O-]
Canonical_SMILES	OC(=O)/C(=C/C(=O)C(=O)O)/C
InChI	1/C6H6O5/c1-3(5(8)9)2-4(7)6(10)11/h2H,1H3,(H,8,9)(H,10,11)/p-2/fC6H4O5/q-2
InChI_3D	1S/C6H6O5/c1-3(5(8)9)2-4(7)6(10)11/h2H,1H3,(H,8,9)(H,10,11)/b3-2+
AuxInfo	1/1/N:1,6,2,3,4,5,7,8,10,9,11/E:(8,9)(10,11)/F:m/E:m/rA:15nCCCCCCOOOO-O-HHHH/rB:s1;;s2;s3;w2s3;d3;d4;d5;s4;s5;s1;s1;s1;s6;/rC:;0,1,0;.866,2.5,0;-.866,1.5,0;1.7321,3,0;.866,1.5,0;0,3,0;-1.7321,1,0;2.5981,2.5,0;-.866,2.5,0;1.7321,4,0;.5,0,0;0,-.5,0;-.5,0,0;1.299,1.25,0;
Duplicates	ChEBI1898_t1
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000001750-0000001999/ChEBI1898_t1.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000001750-0000001999/ChEBI1898_t1.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000001750-0000001999/ChEBI1898_t1.sdf