CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI1141_t1 (275)

Formula C₈H₇O₄

MW 167.14

InChIKey IDIVBZLGERGZBQ-NECGXGTRNA-M

Entry_Date 2023-11-01

Net_Charge -1

Number_Atoms 20

Number_Heavy_Atoms 12

Number_Rings 0

Number_Bonds 19

Rotat_Bonds 6

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 4

HB_Donor 1

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 0.66

logP 0.3415

PSA 71.44

MR 41.7938

ABS 0.85

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -159.88018

PM7_Total_Energy_ev -2259.01035

PM7_Electronic_Energy_ev -10060.75317

PM7_Dipole_Debye 15.29748

PM7_Point_Group C1

PM7_HOMO_Energy_ev -4.888

PM7_LUMO_Energy_ev 1.782

PM7_COSMO_Area_square_ang 205.74

PM7_COSMO_Volue_cubic_ang 200.44

PM7_Electron_Affinity_ev -1.782

PM7_Ionization_Energy_ev 4.888

PM7_Energy_Gap_ev 6.67

PM7_Global_Hardness_ev 3.335

PM7_Global_Softness_ev 0.29985007496251875

PM7_Chemical_Potential_ev -1.553

PM7_Electronigativity_ev 1.553

PM7_Back_Donation_Energy_ev -0.83375

PM7_Electrophilicity_ev 0.3615905547226387

OPENEYE_Name (4~{E})-2,6-dioxoocta-4,7-dienoate

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

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

InChI 1/C8H8O4/c1-2-6(9)4-3-5-7(10)8(11)12/h2-4H,1,5H2,(H,11,12)/p-1/fC8H7O4/q-1

InChI_3D 1S/C8H8O4/c1-2-6(9)4-3-5-7(10)8(11)12/h2-4H,1,5H2,(H,11,12)/b4-3+

AuxInfo 1/1/N:1,2,3,4,5,7,6,8,9,11,10,12/E:(11,12)/F:m/E:m/rA:19nCCCCCCCCOOOO-HHHHHHH/rB:d1;;w3;s3;s5;s2s4;s6;d7;d8;d6;s8;s1;s1;s2;s3;s4;s5;s5;/rC:;1,0,0;3,1.7321,0;2.5,.866,0;4,1.7321,0;5,1.7321,0;1.5,.866,0;5.5,2.5981,0;1,1.7321,0;5,3.4641,0;5.5,.866,0;6.5,2.5981,0;-.25,-.433,0;-.25,.433,0;1.25,-.433,0;2.75,2.1651,0;2.75,.433,0;4,2.2321,0;4,1.2321,0;

Duplicates ChEBI1141_t1;ChEBI18540_t1

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000001000-0000001249/ChEBI1141_t1.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000001000-0000001249/ChEBI1141_t1.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000001000-0000001249/ChEBI1141_t1.sdf

Formula	C₈H₇O₄
MW	167.14
InChIKey	IDIVBZLGERGZBQ-NECGXGTRNA-M
Entry_Date	2023-11-01
Net_Charge	-1
Number_Atoms	20
Number_Heavy_Atoms	12
Number_Rings	0
Number_Bonds	19
Rotat_Bonds	6
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	4
HB_Donor	1
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	0.66
logP	0.3415
PSA	71.44
MR	41.7938
ABS	0.85
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-159.88018
PM7_Total_Energy_ev	-2259.01035
PM7_Electronic_Energy_ev	-10060.75317
PM7_Dipole_Debye	15.29748
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-4.888
PM7_LUMO_Energy_ev	1.782
PM7_COSMO_Area_square_ang	205.74
PM7_COSMO_Volue_cubic_ang	200.44
PM7_Electron_Affinity_ev	-1.782
PM7_Ionization_Energy_ev	4.888
PM7_Energy_Gap_ev	6.67
PM7_Global_Hardness_ev	3.335
PM7_Global_Softness_ev	0.29985007496251875
PM7_Chemical_Potential_ev	-1.553
PM7_Electronigativity_ev	1.553
PM7_Back_Donation_Energy_ev	-0.83375
PM7_Electrophilicity_ev	0.3615905547226387
OPENEYE_Name	(4~{E})-2,6-dioxoocta-4,7-dienoate
SMILES	C=CC(=O)C=CCC(=O)C(=O)[O-]
Canonical_SMILES	C=CC(=O)/C=C/CC(=O)C(=O)O
InChI	1/C8H8O4/c1-2-6(9)4-3-5-7(10)8(11)12/h2-4H,1,5H2,(H,11,12)/p-1/fC8H7O4/q-1
InChI_3D	1S/C8H8O4/c1-2-6(9)4-3-5-7(10)8(11)12/h2-4H,1,5H2,(H,11,12)/b4-3+
AuxInfo	1/1/N:1,2,3,4,5,7,6,8,9,11,10,12/E:(11,12)/F:m/E:m/rA:19nCCCCCCCCOOOO-HHHHHHH/rB:d1;;w3;s3;s5;s2s4;s6;d7;d8;d6;s8;s1;s1;s2;s3;s4;s5;s5;/rC:;1,0,0;3,1.7321,0;2.5,.866,0;4,1.7321,0;5,1.7321,0;1.5,.866,0;5.5,2.5981,0;1,1.7321,0;5,3.4641,0;5.5,.866,0;6.5,2.5981,0;-.25,-.433,0;-.25,.433,0;1.25,-.433,0;2.75,2.1651,0;2.75,.433,0;4,2.2321,0;4,1.2321,0;
Duplicates	ChEBI1141_t1;ChEBI18540_t1
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000001000-0000001249/ChEBI1141_t1.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000001000-0000001249/ChEBI1141_t1.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000001000-0000001249/ChEBI1141_t1.sdf