CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI35962 (11702)

Formula C₆H₈O₂

MW 112.13

InChIKey WSWCOQWTEOXDQX-QDQILVOLNA-N

Entry_Date 2023-11-01

Net_Charge 0

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 1

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 2

Lipinski_Violations 0

XLogP3 0

XLogP 0.89

logP 1.2033

PSA 37.3

MR 31.7798

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -70.7784

PM7_Total_Energy_ev -1435.28614

PM7_Electronic_Energy_ev -5690.29244

PM7_Dipole_Debye 3.05651

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -9.794

PM7_LUMO_Energy_ev -0.788

PM7_COSMO_Area_square_ang 160.97

PM7_COSMO_Volue_cubic_ang 146.88

PM7_Electron_Affinity_ev 0.788

PM7_Ionization_Energy_ev 9.794

PM7_Energy_Gap_ev 9.006

PM7_Global_Hardness_ev 4.503

PM7_Global_Softness_ev 0.22207417277370642

PM7_Chemical_Potential_ev -5.291

PM7_Electronigativity_ev 5.291

PM7_Back_Donation_Energy_ev -1.12575

PM7_Electrophilicity_ev 3.1084478125693984

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

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)/f/h7H

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:6,4,3,1,2,5,8,7/rA:16nCCCCCCOOHHHHHHHH/rB:w1;s1;w3;s2;s4;d5;s5;s1;s2;s3;s4;s6;s6;s6;s8;/rC:;-.5,-.866,0;-.5,.866,0;0,1.7321,0;0,-1.7321,0;1,1.7321,0;1,-1.7321,0;-.5,-2.5981,0;.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;-.25,-3.0311,0;

Duplicates ChEBI35962;ChEBI38358;ChEBI38359;ChEBI38360;ChEBI38361

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000035750-0000035999/ChEBI35962.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000035750-0000035999/ChEBI35962.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000035750-0000035999/ChEBI35962.sdf

Formula	C₆H₈O₂
MW	112.13
InChIKey	WSWCOQWTEOXDQX-QDQILVOLNA-N
Entry_Date	2023-11-01
Net_Charge	0
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	1
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	2
Lipinski_Violations	0
XLogP3	0
XLogP	0.89
logP	1.2033
PSA	37.3
MR	31.7798
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-70.7784
PM7_Total_Energy_ev	-1435.28614
PM7_Electronic_Energy_ev	-5690.29244
PM7_Dipole_Debye	3.05651
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-9.794
PM7_LUMO_Energy_ev	-0.788
PM7_COSMO_Area_square_ang	160.97
PM7_COSMO_Volue_cubic_ang	146.88
PM7_Electron_Affinity_ev	0.788
PM7_Ionization_Energy_ev	9.794
PM7_Energy_Gap_ev	9.006
PM7_Global_Hardness_ev	4.503
PM7_Global_Softness_ev	0.22207417277370642
PM7_Chemical_Potential_ev	-5.291
PM7_Electronigativity_ev	5.291
PM7_Back_Donation_Energy_ev	-1.12575
PM7_Electrophilicity_ev	3.1084478125693984
OPENEYE_Name	(2~{E},4~{E})-hexa-2,4-dienoic acid
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)/f/h7H
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:6,4,3,1,2,5,8,7/rA:16nCCCCCCOOHHHHHHHH/rB:w1;s1;w3;s2;s4;d5;s5;s1;s2;s3;s4;s6;s6;s6;s8;/rC:;-.5,-.866,0;-.5,.866,0;0,1.7321,0;0,-1.7321,0;1,1.7321,0;1,-1.7321,0;-.5,-2.5981,0;.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;-.25,-3.0311,0;
Duplicates	ChEBI35962;ChEBI38358;ChEBI38359;ChEBI38360;ChEBI38361
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000035750-0000035999/ChEBI35962.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000035750-0000035999/ChEBI35962.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000035750-0000035999/ChEBI35962.sdf