CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI28027_t0 (7981)

Formula C₇H₈O₄

MW 156.14

InChIKey ADNFTGVUUFRKSK-KZFATGLANA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 19

Number_Heavy_Atoms 11

Number_Rings 0

Number_Bonds 18

Rotat_Bonds 5

Unbranched_Chain 2

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 -0.31

logP 0.6581

PSA 74.6

MR 38.3586

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -131.81295

PM7_Total_Energy_ev -2148.01535

PM7_Electronic_Energy_ev -9574.75358

PM7_Dipole_Debye 2.13983

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.635

PM7_LUMO_Energy_ev -1.476

PM7_COSMO_Area_square_ang 188.54

PM7_COSMO_Volue_cubic_ang 183.17

PM7_Electron_Affinity_ev 1.476

PM7_Ionization_Energy_ev 9.635

PM7_Energy_Gap_ev 8.159

PM7_Global_Hardness_ev 4.0795

PM7_Global_Softness_ev 0.24512807942149772

PM7_Chemical_Potential_ev -5.5555

PM7_Electronigativity_ev 5.5555

PM7_Back_Donation_Energy_ev -1.019875

PM7_Electrophilicity_ev 3.7827650753768842

OPENEYE_Name (2~{E},4~{Z})-2-hydroxy-5-methyl-6-oxo-hexa-2,4-dienoic acid

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

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

InChI 1/C7H8O4/c1-5(4-8)2-3-6(9)7(10)11/h2-4,9H,1H3,(H,10,11)/f/h10H

InChI_3D 1S/C7H8O4/c1-5(4-8)2-3-6(9)7(10)11/h2-4,9H,1H3,(H,10,11)/b5-2-,6-3+

AuxInfo 1/1/N:7,1,2,3,4,5,6,8,10,9,11/E:(10,11)/F:7,1,2,3,4,5,6,8,10,11,9/rA:19nCCCCCCCOOOOHHHHHHHH/rB:s1;;w1s3;w2;s5;s4;d3;d6;s5;s6;s1;s2;s3;s7;s7;s7;s10;s11;/rC:;-.5,-.866,0;-1.5,.866,0;-.5,.866,0;0,-1.7321,0;1,-1.7321,0;0,1.7321,0;-2,1.7321,0;1.5,-2.5981,0;-.5,-2.5981,0;1.5,-.866,0;.5,0,0;-1,-.866,0;-1.75,.433,0;-.433,1.9821,0;.433,1.4821,0;.25,2.1651,0;-.25,-3.0311,0;2,-.866,0;

Duplicates ChEBI28027_t0;ChEBI142991_t0

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000028000-0000028249/ChEBI28027_t0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000028000-0000028249/ChEBI28027_t0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000028000-0000028249/ChEBI28027_t0.sdf

Formula	C₇H₈O₄
MW	156.14
InChIKey	ADNFTGVUUFRKSK-KZFATGLANA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	19
Number_Heavy_Atoms	11
Number_Rings	0
Number_Bonds	18
Rotat_Bonds	5
Unbranched_Chain	2
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	-0.31
logP	0.6581
PSA	74.6
MR	38.3586
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-131.81295
PM7_Total_Energy_ev	-2148.01535
PM7_Electronic_Energy_ev	-9574.75358
PM7_Dipole_Debye	2.13983
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.635
PM7_LUMO_Energy_ev	-1.476
PM7_COSMO_Area_square_ang	188.54
PM7_COSMO_Volue_cubic_ang	183.17
PM7_Electron_Affinity_ev	1.476
PM7_Ionization_Energy_ev	9.635
PM7_Energy_Gap_ev	8.159
PM7_Global_Hardness_ev	4.0795
PM7_Global_Softness_ev	0.24512807942149772
PM7_Chemical_Potential_ev	-5.5555
PM7_Electronigativity_ev	5.5555
PM7_Back_Donation_Energy_ev	-1.019875
PM7_Electrophilicity_ev	3.7827650753768842
OPENEYE_Name	(2~{E},4~{Z})-2-hydroxy-5-methyl-6-oxo-hexa-2,4-dienoic acid
SMILES	C(=C(C=O)C)C=C(C(=O)O)O
Canonical_SMILES	O=C/C(=CC=C(/C(=O)O)O)/C
InChI	1/C7H8O4/c1-5(4-8)2-3-6(9)7(10)11/h2-4,9H,1H3,(H,10,11)/f/h10H
InChI_3D	1S/C7H8O4/c1-5(4-8)2-3-6(9)7(10)11/h2-4,9H,1H3,(H,10,11)/b5-2-,6-3+
AuxInfo	1/1/N:7,1,2,3,4,5,6,8,10,9,11/E:(10,11)/F:7,1,2,3,4,5,6,8,10,11,9/rA:19nCCCCCCCOOOOHHHHHHHH/rB:s1;;w1s3;w2;s5;s4;d3;d6;s5;s6;s1;s2;s3;s7;s7;s7;s10;s11;/rC:;-.5,-.866,0;-1.5,.866,0;-.5,.866,0;0,-1.7321,0;1,-1.7321,0;0,1.7321,0;-2,1.7321,0;1.5,-2.5981,0;-.5,-2.5981,0;1.5,-.866,0;.5,0,0;-1,-.866,0;-1.75,.433,0;-.433,1.9821,0;.433,1.4821,0;.25,2.1651,0;-.25,-3.0311,0;2,-.866,0;
Duplicates	ChEBI28027_t0;ChEBI142991_t0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000028000-0000028249/ChEBI28027_t0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000028000-0000028249/ChEBI28027_t0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000028000-0000028249/ChEBI28027_t0.sdf