CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI16967_t1 (6041)

Formula C₆H₄O₅

MW 156.09

InChIKey QTHJXLFFFTVYJC-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 6

Unbranched_Chain 3

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 -0.07

logP -0.329

PSA 91.67

MR 34.2256

ABS 0.56

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -202.48722

PM7_Total_Energy_ev -2268.20695

PM7_Electronic_Energy_ev -9173.00945

PM7_Dipole_Debye 7.39051

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -1.993

PM7_LUMO_Energy_ev 6.484

PM7_COSMO_Area_square_ang 178.81

PM7_COSMO_Volue_cubic_ang 172.04

PM7_Electron_Affinity_ev -6.484

PM7_Ionization_Energy_ev 1.993

PM7_Energy_Gap_ev 8.477

PM7_Global_Hardness_ev 4.2385

PM7_Global_Softness_ev 0.23593252329833667

PM7_Chemical_Potential_ev 2.2455

PM7_Electronigativity_ev -2.2455

PM7_Back_Donation_Energy_ev -1.059625

PM7_Electrophilicity_ev 0.5948177716173174

OPENEYE_Name (~{E})-2-oxohex-3-enedioate

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

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

InChI 1/C6H6O5/c7-4(6(10)11)2-1-3-5(8)9/h1-2H,3H2,(H,8,9)(H,10,11)/p-2/fC6H4O5/q-2

InChI_3D 1S/C6H6O5/c7-4(6(10)11)2-1-3-5(8)9/h1-2H,3H2,(H,8,9)(H,10,11)/b2-1+

AuxInfo 1/1/N:2,6,1,3,4,5,9,7,10,8,11/E:(8,9)(10,11)/F:m/E:m/rA:15nCCCCCCOOOO-O-HHHH/rB:s1;;s1;s3;w2s3;d4;d5;d3;s4;s5;s1;s1;s2;s6;/rC:;1,0,0;2.5,.866,0;-1,0,0;3,1.7321,0;1.5,.866,0;-1.5,.866,0;2.5,2.5981,0;3,0,0;-1.5,-.866,0;4,1.7321,0;0,-.5,0;0,.5,0;1.25,-.433,0;1.25,1.299,0;

Duplicates ChEBI16967_t1;ChEBI28080_t1;ChEBI32808_t1;ChEBI53146_t1;ChEBI64011;ChEBI64016_t1;ChEBI64037_t1;ChEBI64908;ChEBI64928

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016750-0000016999/ChEBI16967_t1.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016750-0000016999/ChEBI16967_t1.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016750-0000016999/ChEBI16967_t1.sdf

Formula	C₆H₄O₅
MW	156.09
InChIKey	QTHJXLFFFTVYJC-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	6
Unbranched_Chain	3
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	-0.07
logP	-0.329
PSA	91.67
MR	34.2256
ABS	0.56
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-202.48722
PM7_Total_Energy_ev	-2268.20695
PM7_Electronic_Energy_ev	-9173.00945
PM7_Dipole_Debye	7.39051
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-1.993
PM7_LUMO_Energy_ev	6.484
PM7_COSMO_Area_square_ang	178.81
PM7_COSMO_Volue_cubic_ang	172.04
PM7_Electron_Affinity_ev	-6.484
PM7_Ionization_Energy_ev	1.993
PM7_Energy_Gap_ev	8.477
PM7_Global_Hardness_ev	4.2385
PM7_Global_Softness_ev	0.23593252329833667
PM7_Chemical_Potential_ev	2.2455
PM7_Electronigativity_ev	-2.2455
PM7_Back_Donation_Energy_ev	-1.059625
PM7_Electrophilicity_ev	0.5948177716173174
OPENEYE_Name	(~{E})-2-oxohex-3-enedioate
SMILES	C(C=CC(=O)C(=O)[O-])C(=O)[O-]
Canonical_SMILES	OC(=O)C/C=C/C(=O)C(=O)O
InChI	1/C6H6O5/c7-4(6(10)11)2-1-3-5(8)9/h1-2H,3H2,(H,8,9)(H,10,11)/p-2/fC6H4O5/q-2
InChI_3D	1S/C6H6O5/c7-4(6(10)11)2-1-3-5(8)9/h1-2H,3H2,(H,8,9)(H,10,11)/b2-1+
AuxInfo	1/1/N:2,6,1,3,4,5,9,7,10,8,11/E:(8,9)(10,11)/F:m/E:m/rA:15nCCCCCCOOOO-O-HHHH/rB:s1;;s1;s3;w2s3;d4;d5;d3;s4;s5;s1;s1;s2;s6;/rC:;1,0,0;2.5,.866,0;-1,0,0;3,1.7321,0;1.5,.866,0;-1.5,.866,0;2.5,2.5981,0;3,0,0;-1.5,-.866,0;4,1.7321,0;0,-.5,0;0,.5,0;1.25,-.433,0;1.25,1.299,0;
Duplicates	ChEBI16967_t1;ChEBI28080_t1;ChEBI32808_t1;ChEBI53146_t1;ChEBI64011;ChEBI64016_t1;ChEBI64037_t1;ChEBI64908;ChEBI64928
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016750-0000016999/ChEBI16967_t1.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016750-0000016999/ChEBI16967_t1.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016750-0000016999/ChEBI16967_t1.sdf