CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI1141_t0 (274)

Formula C₈H₈O₄

MW 168.15

InChIKey BJIODCHLKBGSCT-WXRBYKJCNA-N

Entry_Date 2023-11-01

Net_Charge 0

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 2

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 0.42

logP 0.8242

PSA 74.6

MR 42.6916

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -113.82035

PM7_Total_Energy_ev -2270.31787

PM7_Electronic_Energy_ev -10263.62235

PM7_Dipole_Debye 1.70174

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -9.818

PM7_LUMO_Energy_ev -1.49

PM7_COSMO_Area_square_ang 206.79

PM7_COSMO_Volue_cubic_ang 199.55

PM7_Electron_Affinity_ev 1.49

PM7_Ionization_Energy_ev 9.818

PM7_Energy_Gap_ev 8.328

PM7_Global_Hardness_ev 4.164

PM7_Global_Softness_ev 0.24015369836695485

PM7_Chemical_Potential_ev -5.654

PM7_Electronigativity_ev 5.654

PM7_Back_Donation_Energy_ev -1.041

PM7_Electrophilicity_ev 3.8385826128722385

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

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

Canonical_SMILES C=CC(=O)/C=C/C=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)/f/h11H

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:1,2,3,4,5,7,6,8,9,11,10,12/E:(11,12)/F:1,2,3,4,5,7,6,8,9,11,12,10/rA:20nCCCCCCCCOOOOHHHHHHHH/rB:d1;;w3;s3;w5;s2s4;s6;d7;d8;s6;s8;s1;s1;s2;s3;s4;s5;s11;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;1,1.7321,0;4.5,4.3301,0;5.5,2.5981,0;3,3.4641,0;-.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;2.75,3.8971,0;

Duplicates ChEBI1141_t0

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000001000-0000001249/ChEBI1141_t0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000001000-0000001249/ChEBI1141_t0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000001000-0000001249/ChEBI1141_t0.sdf

Formula	C₈H₈O₄
MW	168.15
InChIKey	BJIODCHLKBGSCT-WXRBYKJCNA-N
Entry_Date	2023-11-01
Net_Charge	0
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	2
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	0.42
logP	0.8242
PSA	74.6
MR	42.6916
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-113.82035
PM7_Total_Energy_ev	-2270.31787
PM7_Electronic_Energy_ev	-10263.62235
PM7_Dipole_Debye	1.70174
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-9.818
PM7_LUMO_Energy_ev	-1.49
PM7_COSMO_Area_square_ang	206.79
PM7_COSMO_Volue_cubic_ang	199.55
PM7_Electron_Affinity_ev	1.49
PM7_Ionization_Energy_ev	9.818
PM7_Energy_Gap_ev	8.328
PM7_Global_Hardness_ev	4.164
PM7_Global_Softness_ev	0.24015369836695485
PM7_Chemical_Potential_ev	-5.654
PM7_Electronigativity_ev	5.654
PM7_Back_Donation_Energy_ev	-1.041
PM7_Electrophilicity_ev	3.8385826128722385
OPENEYE_Name	(2~{Z},4~{E})-2-hydroxy-6-oxo-octa-2,4,7-trienoic acid
SMILES	C=CC(=O)C=CC=C(C(=O)O)O
Canonical_SMILES	C=CC(=O)/C=C/C=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)/f/h11H
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:1,2,3,4,5,7,6,8,9,11,10,12/E:(11,12)/F:1,2,3,4,5,7,6,8,9,11,12,10/rA:20nCCCCCCCCOOOOHHHHHHHH/rB:d1;;w3;s3;w5;s2s4;s6;d7;d8;s6;s8;s1;s1;s2;s3;s4;s5;s11;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;1,1.7321,0;4.5,4.3301,0;5.5,2.5981,0;3,3.4641,0;-.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;2.75,3.8971,0;
Duplicates	ChEBI1141_t0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000001000-0000001249/ChEBI1141_t0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000001000-0000001249/ChEBI1141_t0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000001000-0000001249/ChEBI1141_t0.sdf