CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI1142_t0 (276)

Formula C₆H₈O₃

MW 128.13

InChIKey VPGPQVKJUYKKNN-FZOZFQFYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 17

Number_Heavy_Atoms 9

Number_Rings 0

Number_Bonds 16

Rotat_Bonds 4

Unbranched_Chain 4

Chiral_Centers 0

ONatoms 3

HB_Donor 2

HB_Acceptor 3

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 0.27

logP 1.089

PSA 57.53

MR 33.3516

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -103.92705

PM7_Total_Energy_ev -1730.21719

PM7_Electronic_Energy_ev -7269.91589

PM7_Dipole_Debye 2.7851

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -9.209

PM7_LUMO_Energy_ev -0.793

PM7_COSMO_Area_square_ang 166

PM7_COSMO_Volue_cubic_ang 156.26

PM7_Electron_Affinity_ev 0.793

PM7_Ionization_Energy_ev 9.209

PM7_Energy_Gap_ev 8.416

PM7_Global_Hardness_ev 4.208

PM7_Global_Softness_ev 0.2376425855513308

PM7_Chemical_Potential_ev -5.001

PM7_Electronigativity_ev 5.001

PM7_Back_Donation_Energy_ev -1.052

PM7_Electrophilicity_ev 2.9717206511406844

OPENEYE_Name (2~{E},4~{Z})-2-hydroxyhexa-2,4-dienoic acid

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

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

InChI 1/C6H8O3/c1-2-3-4-5(7)6(8)9/h2-4,7H,1H3,(H,8,9)/f/h8H

InChI_3D 1S/C6H8O3/c1-2-3-4-5(7)6(8)9/h2-4,7H,1H3,(H,8,9)/b3-2-,5-4+

AuxInfo 1/1/N:6,3,1,2,4,5,8,7,9/E:(8,9)/F:6,3,1,2,4,5,8,9,7/rA:17nCCCCCCOOOHHHHHHHH/rB:s1;w1;w2;s4;s3;d5;s4;s5;s1;s2;s3;s6;s6;s6;s8;s9;/rC:;-.5,-.866,0;-.5,.866,0;0,-1.7321,0;1,-1.7321,0;0,1.7321,0;1.5,-2.5981,0;-.5,-2.5981,0;1.5,-.866,0;.5,0,0;-1,-.866,0;-1,.866,0;-.433,1.9821,0;.433,1.4821,0;.25,2.1651,0;-.25,-3.0311,0;2,-.866,0;

Duplicates ChEBI1142_t0;ChEBI63735_t0

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000001000-0000001249/ChEBI1142_t0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000001000-0000001249/ChEBI1142_t0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000001000-0000001249/ChEBI1142_t0.sdf

Formula	C₆H₈O₃
MW	128.13
InChIKey	VPGPQVKJUYKKNN-FZOZFQFYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	17
Number_Heavy_Atoms	9
Number_Rings	0
Number_Bonds	16
Rotat_Bonds	4
Unbranched_Chain	4
Chiral_Centers	0
ONatoms	3
HB_Donor	2
HB_Acceptor	3
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	0.27
logP	1.089
PSA	57.53
MR	33.3516
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-103.92705
PM7_Total_Energy_ev	-1730.21719
PM7_Electronic_Energy_ev	-7269.91589
PM7_Dipole_Debye	2.7851
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-9.209
PM7_LUMO_Energy_ev	-0.793
PM7_COSMO_Area_square_ang	166
PM7_COSMO_Volue_cubic_ang	156.26
PM7_Electron_Affinity_ev	0.793
PM7_Ionization_Energy_ev	9.209
PM7_Energy_Gap_ev	8.416
PM7_Global_Hardness_ev	4.208
PM7_Global_Softness_ev	0.2376425855513308
PM7_Chemical_Potential_ev	-5.001
PM7_Electronigativity_ev	5.001
PM7_Back_Donation_Energy_ev	-1.052
PM7_Electrophilicity_ev	2.9717206511406844
OPENEYE_Name	(2~{E},4~{Z})-2-hydroxyhexa-2,4-dienoic acid
SMILES	C(=CC)C=C(C(=O)O)O
Canonical_SMILES	C/C=CC=C(/C(=O)O)O
InChI	1/C6H8O3/c1-2-3-4-5(7)6(8)9/h2-4,7H,1H3,(H,8,9)/f/h8H
InChI_3D	1S/C6H8O3/c1-2-3-4-5(7)6(8)9/h2-4,7H,1H3,(H,8,9)/b3-2-,5-4+
AuxInfo	1/1/N:6,3,1,2,4,5,8,7,9/E:(8,9)/F:6,3,1,2,4,5,8,9,7/rA:17nCCCCCCOOOHHHHHHHH/rB:s1;w1;w2;s4;s3;d5;s4;s5;s1;s2;s3;s6;s6;s6;s8;s9;/rC:;-.5,-.866,0;-.5,.866,0;0,-1.7321,0;1,-1.7321,0;0,1.7321,0;1.5,-2.5981,0;-.5,-2.5981,0;1.5,-.866,0;.5,0,0;-1,-.866,0;-1,.866,0;-.433,1.9821,0;.433,1.4821,0;.25,2.1651,0;-.25,-3.0311,0;2,-.866,0;
Duplicates	ChEBI1142_t0;ChEBI63735_t0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000001000-0000001249/ChEBI1142_t0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000001000-0000001249/ChEBI1142_t0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000001000-0000001249/ChEBI1142_t0.sdf