CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI1139_t0 (272)

Formula C₈H₁₀O₄

MW 170.16

InChIKey UYUFTVIQTSWWST-WXRBYKJCNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 22

Number_Heavy_Atoms 12

Number_Rings 0

Number_Bonds 21

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 0.19

logP 1.0482

PSA 74.6

MR 43.1656

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -142.11117

PM7_Total_Energy_ev -2298.20065

PM7_Electronic_Energy_ev -10916.46185

PM7_Dipole_Debye 1.78121

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -9.721

PM7_LUMO_Energy_ev -1.333

PM7_COSMO_Area_square_ang 207.41

PM7_COSMO_Volue_cubic_ang 202.49

PM7_Electron_Affinity_ev 1.333

PM7_Ionization_Energy_ev 9.721

PM7_Energy_Gap_ev 8.388

PM7_Global_Hardness_ev 4.194

PM7_Global_Softness_ev 0.23843586075345732

PM7_Chemical_Potential_ev -5.527

PM7_Electronigativity_ev 5.527

PM7_Back_Donation_Energy_ev -1.0485

PM7_Electrophilicity_ev 3.641837029089175

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

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

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

InChI 1/C8H10O4/c1-2-6(9)4-3-5-7(10)8(11)12/h3-5,10H,2H2,1H3,(H,11,12)/f/h11H

InChI_3D 1S/C8H10O4/c1-2-6(9)4-3-5-7(10)8(11)12/h3-5,10H,2H2,1H3,(H,11,12)/b4-3-,7-5+

AuxInfo 1/1/N:7,8,1,2,3,5,4,6,9,11,10,12/E:(11,12)/F:7,8,1,2,3,5,4,6,9,11,12,10/rA:22nCCCCCCCCOOOOHHHHHHHHHH/rB:w1;s1;w3;s2;s4;;s5s7;d5;d6;s4;s6;s1;s2;s3;s7;s7;s7;s8;s8;s11;s12;/rC:;-.5,-.866,0;-.5,.866,0;0,1.7321,0;-1.5,-.866,0;-.5,2.5981,0;-2.5,-2.5981,0;-2,-1.7321,0;-2,0,0;0,3.4641,0;1,1.7321,0;-1.5,2.5981,0;.5,0,0;-.25,-1.299,0;-1,.866,0;-2.067,-2.8481,0;-2.933,-2.3481,0;-2.75,-3.0311,0;-1.567,-1.9821,0;-2.433,-1.4821,0;1.25,2.1651,0;-1.75,3.0311,0;

Duplicates ChEBI1139_t0

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000001000-0000001249/ChEBI1139_t0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000001000-0000001249/ChEBI1139_t0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000001000-0000001249/ChEBI1139_t0.sdf

Formula	C₈H₁₀O₄
MW	170.16
InChIKey	UYUFTVIQTSWWST-WXRBYKJCNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	22
Number_Heavy_Atoms	12
Number_Rings	0
Number_Bonds	21
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	0.19
logP	1.0482
PSA	74.6
MR	43.1656
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-142.11117
PM7_Total_Energy_ev	-2298.20065
PM7_Electronic_Energy_ev	-10916.46185
PM7_Dipole_Debye	1.78121
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-9.721
PM7_LUMO_Energy_ev	-1.333
PM7_COSMO_Area_square_ang	207.41
PM7_COSMO_Volue_cubic_ang	202.49
PM7_Electron_Affinity_ev	1.333
PM7_Ionization_Energy_ev	9.721
PM7_Energy_Gap_ev	8.388
PM7_Global_Hardness_ev	4.194
PM7_Global_Softness_ev	0.23843586075345732
PM7_Chemical_Potential_ev	-5.527
PM7_Electronigativity_ev	5.527
PM7_Back_Donation_Energy_ev	-1.0485
PM7_Electrophilicity_ev	3.641837029089175
OPENEYE_Name	(2~{E},4~{Z})-2-hydroxy-6-oxo-octa-2,4-dienoic acid
SMILES	C(=CC(=O)CC)C=C(C(=O)O)O
Canonical_SMILES	CCC(=O)/C=CC=C(/C(=O)O)O
InChI	1/C8H10O4/c1-2-6(9)4-3-5-7(10)8(11)12/h3-5,10H,2H2,1H3,(H,11,12)/f/h11H
InChI_3D	1S/C8H10O4/c1-2-6(9)4-3-5-7(10)8(11)12/h3-5,10H,2H2,1H3,(H,11,12)/b4-3-,7-5+
AuxInfo	1/1/N:7,8,1,2,3,5,4,6,9,11,10,12/E:(11,12)/F:7,8,1,2,3,5,4,6,9,11,12,10/rA:22nCCCCCCCCOOOOHHHHHHHHHH/rB:w1;s1;w3;s2;s4;;s5s7;d5;d6;s4;s6;s1;s2;s3;s7;s7;s7;s8;s8;s11;s12;/rC:;-.5,-.866,0;-.5,.866,0;0,1.7321,0;-1.5,-.866,0;-.5,2.5981,0;-2.5,-2.5981,0;-2,-1.7321,0;-2,0,0;0,3.4641,0;1,1.7321,0;-1.5,2.5981,0;.5,0,0;-.25,-1.299,0;-1,.866,0;-2.067,-2.8481,0;-2.933,-2.3481,0;-2.75,-3.0311,0;-1.567,-1.9821,0;-2.433,-1.4821,0;1.25,2.1651,0;-1.75,3.0311,0;
Duplicates	ChEBI1139_t0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000001000-0000001249/ChEBI1139_t0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000001000-0000001249/ChEBI1139_t0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000001000-0000001249/ChEBI1139_t0.sdf