CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI18540_t0 (7043)

Formula C₈H₇O₄

MW 167.14

InChIKey BJIODCHLKBGSCT-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 2

HB_Acceptor 4

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 0.91

logP 0.8242

PSA 74.6

MR 42.6916

ABS 0.56

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -162.02314

PM7_Total_Energy_ev -2259.04193

PM7_Electronic_Energy_ev -10149.08981

PM7_Dipole_Debye 10.76521

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -5.621

PM7_LUMO_Energy_ev 2.274

PM7_COSMO_Area_square_ang 200.83

PM7_COSMO_Volue_cubic_ang 196.26

PM7_Electron_Affinity_ev -2.274

PM7_Ionization_Energy_ev 5.621

PM7_Energy_Gap_ev 7.895

PM7_Global_Hardness_ev 3.9475

PM7_Global_Softness_ev 0.253324889170361

PM7_Chemical_Potential_ev -1.6735

PM7_Electronigativity_ev 1.6735

PM7_Back_Donation_Energy_ev -0.986875

PM7_Electrophilicity_ev 0.3547311272957568

OPENEYE_Name (2~{E},4~{Z})-2-hydroxy-6-oxo-octa-2,4,7-trienoate

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

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

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

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

AuxInfo 1/1/N:1,2,3,4,5,7,6,8,10,12,9,11/E:(11,12)/F:m/E:m/rA:19nCCCCCCCCO-OOOHHHHHHH/rB:d1;;w3;s3;w5;s2s4;s6;s8;d7;d8;s6;s1;s1;s2;s3;s4;s5;s12;/rC:;1,0,0;3,1.7321,0;2.5,.866,0;4,1.7321,0;4.5,2.5981,0;1.5,.866,0;4,3.4641,0;3,3.4641,0;1,1.7321,0;4.5,4.3301,0;5.5,2.5981,0;-.25,-.433,0;-.25,.433,0;1.25,-.433,0;2.75,2.1651,0;2.75,.433,0;4.25,1.299,0;5.75,3.0311,0;

Duplicates ChEBI18540_t0

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000018500-0000018749/ChEBI18540_t0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000018500-0000018749/ChEBI18540_t0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000018500-0000018749/ChEBI18540_t0.sdf

Formula	C₈H₇O₄
MW	167.14
InChIKey	BJIODCHLKBGSCT-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	2
HB_Acceptor	4
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	0.91
logP	0.8242
PSA	74.6
MR	42.6916
ABS	0.56
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-162.02314
PM7_Total_Energy_ev	-2259.04193
PM7_Electronic_Energy_ev	-10149.08981
PM7_Dipole_Debye	10.76521
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-5.621
PM7_LUMO_Energy_ev	2.274
PM7_COSMO_Area_square_ang	200.83
PM7_COSMO_Volue_cubic_ang	196.26
PM7_Electron_Affinity_ev	-2.274
PM7_Ionization_Energy_ev	5.621
PM7_Energy_Gap_ev	7.895
PM7_Global_Hardness_ev	3.9475
PM7_Global_Softness_ev	0.253324889170361
PM7_Chemical_Potential_ev	-1.6735
PM7_Electronigativity_ev	1.6735
PM7_Back_Donation_Energy_ev	-0.986875
PM7_Electrophilicity_ev	0.3547311272957568
OPENEYE_Name	(2~{E},4~{Z})-2-hydroxy-6-oxo-octa-2,4,7-trienoate
SMILES	C=CC(=O)C=CC=C(C(=O)[O-])O
Canonical_SMILES	C=CC(=O)/C=CC=C(/C(=O)O)O
InChI	1/C8H8O4/c1-2-6(9)4-3-5-7(10)8(11)12/h2-5,10H,1H2,(H,11,12)/p-1/fC8H7O4/q-1
InChI_3D	1S/C8H8O4/c1-2-6(9)4-3-5-7(10)8(11)12/h2-5,10H,1H2,(H,11,12)/b4-3-,7-5+
AuxInfo	1/1/N:1,2,3,4,5,7,6,8,10,12,9,11/E:(11,12)/F:m/E:m/rA:19nCCCCCCCCO-OOOHHHHHHH/rB:d1;;w3;s3;w5;s2s4;s6;s8;d7;d8;s6;s1;s1;s2;s3;s4;s5;s12;/rC:;1,0,0;3,1.7321,0;2.5,.866,0;4,1.7321,0;4.5,2.5981,0;1.5,.866,0;4,3.4641,0;3,3.4641,0;1,1.7321,0;4.5,4.3301,0;5.5,2.5981,0;-.25,-.433,0;-.25,.433,0;1.25,-.433,0;2.75,2.1651,0;2.75,.433,0;4.25,1.299,0;5.75,3.0311,0;
Duplicates	ChEBI18540_t0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000018500-0000018749/ChEBI18540_t0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000018500-0000018749/ChEBI18540_t0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000018500-0000018749/ChEBI18540_t0.sdf