CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI187088 (101538)

Formula C₆H₆O₂

MW 110.11

InChIKey NDCAAPXLWRAESY-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 14

Number_Heavy_Atoms 8

Number_Rings 0

Number_Bonds 13

Rotat_Bonds 3

Unbranched_Chain 8

Chiral_Centers 0

ONatoms 2

HB_Donor 0

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 0.92

logP 0.4966

PSA 34.14

MR 30.408

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -29.08759

PM7_Total_Energy_ev -1406.82448

PM7_Electronic_Energy_ev -5162.63953

PM7_Dipole_Debye 0.00186

PM7_Point_Group C2h

PM7_HOMO_Energy_ev -10.464

PM7_LUMO_Energy_ev -1.702

PM7_COSMO_Area_square_ang 157.65

PM7_COSMO_Volue_cubic_ang 143.13

PM7_Electron_Affinity_ev 1.702

PM7_Ionization_Energy_ev 10.464

PM7_Energy_Gap_ev 8.762

PM7_Global_Hardness_ev 4.381

PM7_Global_Softness_ev 0.22825838849577723

PM7_Chemical_Potential_ev -6.083

PM7_Electronigativity_ev 6.083

PM7_Back_Donation_Energy_ev -1.09525

PM7_Electrophilicity_ev 4.223109906414061

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

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

Canonical_SMILES O=C/C=C/C=C/C=O

InChI 1/C6H6O2/c7-5-3-1-2-4-6-8/h1-6H

InChI_3D 1S/C6H6O2/c7-5-3-1-2-4-6-8/h1-6H/b3-1+,4-2+

AuxInfo 1/0/N:1,2,3,4,5,6,7,8/E:(1,2)(3,4)(5,6)(7,8)/rA:14nCCCCCCOOHHHHHH/rB:s1;w1;w2;s3;s4;d5;d6;s1;s2;s3;s4;s5;s6;/rC:;-.5,-.866,0;-.5,.866,0;0,-1.7321,0;0,1.7321,0;-.5,-2.5981,0;1,1.7321,0;-1.5,-2.5981,0;.5,0,0;-1,-.866,0;-1,.866,0;.5,-1.7321,0;-.25,2.1651,0;-.25,-3.0311,0;

Duplicates ChEBI187088;ChEBI193609

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187000-0000187249/ChEBI187088.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187000-0000187249/ChEBI187088.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187000-0000187249/ChEBI187088.sdf

Formula	C₆H₆O₂
MW	110.11
InChIKey	NDCAAPXLWRAESY-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	14
Number_Heavy_Atoms	8
Number_Rings	0
Number_Bonds	13
Rotat_Bonds	3
Unbranched_Chain	8
Chiral_Centers	0
ONatoms	2
HB_Donor	0
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	0.92
logP	0.4966
PSA	34.14
MR	30.408
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-29.08759
PM7_Total_Energy_ev	-1406.82448
PM7_Electronic_Energy_ev	-5162.63953
PM7_Dipole_Debye	0.00186
PM7_Point_Group	C2h
PM7_HOMO_Energy_ev	-10.464
PM7_LUMO_Energy_ev	-1.702
PM7_COSMO_Area_square_ang	157.65
PM7_COSMO_Volue_cubic_ang	143.13
PM7_Electron_Affinity_ev	1.702
PM7_Ionization_Energy_ev	10.464
PM7_Energy_Gap_ev	8.762
PM7_Global_Hardness_ev	4.381
PM7_Global_Softness_ev	0.22825838849577723
PM7_Chemical_Potential_ev	-6.083
PM7_Electronigativity_ev	6.083
PM7_Back_Donation_Energy_ev	-1.09525
PM7_Electrophilicity_ev	4.223109906414061
OPENEYE_Name	(2~{E},4~{E})-hexa-2,4-dienedial
SMILES	C(=CC=O)C=CC=O
Canonical_SMILES	O=C/C=C/C=C/C=O
InChI	1/C6H6O2/c7-5-3-1-2-4-6-8/h1-6H
InChI_3D	1S/C6H6O2/c7-5-3-1-2-4-6-8/h1-6H/b3-1+,4-2+
AuxInfo	1/0/N:1,2,3,4,5,6,7,8/E:(1,2)(3,4)(5,6)(7,8)/rA:14nCCCCCCOOHHHHHH/rB:s1;w1;w2;s3;s4;d5;d6;s1;s2;s3;s4;s5;s6;/rC:;-.5,-.866,0;-.5,.866,0;0,-1.7321,0;0,1.7321,0;-.5,-2.5981,0;1,1.7321,0;-1.5,-2.5981,0;.5,0,0;-1,-.866,0;-1,.866,0;.5,-1.7321,0;-.25,2.1651,0;-.25,-3.0311,0;
Duplicates	ChEBI187088;ChEBI193609
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187000-0000187249/ChEBI187088.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187000-0000187249/ChEBI187088.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187000-0000187249/ChEBI187088.sdf