CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI36550 (11881)

Formula C₆H₇O₂

MW 111.12

InChIKey WSWCOQWTEOXDQX-BCMZOYKXNA-M

Entry_Date 2023-11-01

Net_Charge -1

Number_Atoms 16

Number_Heavy_Atoms 8

Number_Rings 0

Number_Bonds 15

Rotat_Bonds 3

Unbranched_Chain 5

Chiral_Centers 0

ONatoms 2

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 2

Lipinski_Violations 0

XLogP3 0

XLogP 1.6

logP 1.2033

PSA 37.3

MR 31.7798

ABS 0.85

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -98.25398

PM7_Total_Energy_ev -1423.15163

PM7_Electronic_Energy_ev -5466.86046

PM7_Dipole_Debye 12.42168

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -4.644

PM7_LUMO_Energy_ev 3.484

PM7_COSMO_Area_square_ang 158.91

PM7_COSMO_Volue_cubic_ang 145.27

PM7_Electron_Affinity_ev -3.484

PM7_Ionization_Energy_ev 4.644

PM7_Energy_Gap_ev 8.128

PM7_Global_Hardness_ev 4.064

PM7_Global_Softness_ev 0.24606299212598426

PM7_Chemical_Potential_ev -0.58

PM7_Electronigativity_ev 0.58

PM7_Back_Donation_Energy_ev -1.016

PM7_Electrophilicity_ev 0.04138779527559055

OPENEYE_Name (2~{E},4~{E})-hexa-2,4-dienoate

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

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

InChI 1/C6H8O2/c1-2-3-4-5-6(7)8/h2-5H,1H3,(H,7,8)/p-1/fC6H7O2/q-1

InChI_3D 1S/C6H8O2/c1-2-3-4-5-6(7)8/h2-5H,1H3,(H,7,8)/b3-2+,5-4+

AuxInfo 1/1/N:6,4,3,1,2,5,7,8/E:(7,8)/F:m/E:m/rA:15nCCCCCCO-OHHHHHHH/rB:w1;s1;w3;s2;s4;s5;d5;s1;s2;s3;s4;s6;s6;s6;/rC:;-.5,-.866,0;-.5,.866,0;0,1.7321,0;0,-1.7321,0;1,1.7321,0;-.5,-2.5981,0;1,-1.7321,0;.5,0,0;-1,-.866,0;-1,.866,0;-.25,2.1651,0;1,1.2321,0;1,2.2321,0;1.5,1.7321,0;

Duplicates ChEBI36550;ChEBI77868_m1;ChEBI77869;ChEBI182479_m2

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000036500-0000036749/ChEBI36550.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000036500-0000036749/ChEBI36550.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000036500-0000036749/ChEBI36550.sdf

Formula	C₆H₇O₂
MW	111.12
InChIKey	WSWCOQWTEOXDQX-BCMZOYKXNA-M
Entry_Date	2023-11-01
Net_Charge	-1
Number_Atoms	16
Number_Heavy_Atoms	8
Number_Rings	0
Number_Bonds	15
Rotat_Bonds	3
Unbranched_Chain	5
Chiral_Centers	0
ONatoms	2
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	2
Lipinski_Violations	0
XLogP3	0
XLogP	1.6
logP	1.2033
PSA	37.3
MR	31.7798
ABS	0.85
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-98.25398
PM7_Total_Energy_ev	-1423.15163
PM7_Electronic_Energy_ev	-5466.86046
PM7_Dipole_Debye	12.42168
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-4.644
PM7_LUMO_Energy_ev	3.484
PM7_COSMO_Area_square_ang	158.91
PM7_COSMO_Volue_cubic_ang	145.27
PM7_Electron_Affinity_ev	-3.484
PM7_Ionization_Energy_ev	4.644
PM7_Energy_Gap_ev	8.128
PM7_Global_Hardness_ev	4.064
PM7_Global_Softness_ev	0.24606299212598426
PM7_Chemical_Potential_ev	-0.58
PM7_Electronigativity_ev	0.58
PM7_Back_Donation_Energy_ev	-1.016
PM7_Electrophilicity_ev	0.04138779527559055
OPENEYE_Name	(2~{E},4~{E})-hexa-2,4-dienoate
SMILES	C(=CC(=O)[O-])C=CC
Canonical_SMILES	C/C=C/C=C/C(=O)O
InChI	1/C6H8O2/c1-2-3-4-5-6(7)8/h2-5H,1H3,(H,7,8)/p-1/fC6H7O2/q-1
InChI_3D	1S/C6H8O2/c1-2-3-4-5-6(7)8/h2-5H,1H3,(H,7,8)/b3-2+,5-4+
AuxInfo	1/1/N:6,4,3,1,2,5,7,8/E:(7,8)/F:m/E:m/rA:15nCCCCCCO-OHHHHHHH/rB:w1;s1;w3;s2;s4;s5;d5;s1;s2;s3;s4;s6;s6;s6;/rC:;-.5,-.866,0;-.5,.866,0;0,1.7321,0;0,-1.7321,0;1,1.7321,0;-.5,-2.5981,0;1,-1.7321,0;.5,0,0;-1,-.866,0;-1,.866,0;-.25,2.1651,0;1,1.2321,0;1,2.2321,0;1.5,1.7321,0;
Duplicates	ChEBI36550;ChEBI77868_m1;ChEBI77869;ChEBI182479_m2
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000036500-0000036749/ChEBI36550.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000036500-0000036749/ChEBI36550.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000036500-0000036749/ChEBI36550.sdf