CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI26491_m2 (7534)

Formula C₆H₄O₂

MW 108.1

InChIKey AZQWKYJCGOJGHM-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 12

Number_Heavy_Atoms 8

Number_Rings 1

Number_Bonds 12

Rotat_Bonds 0

Unbranched_Chain 1

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 0.48

logP 0.2506

PSA 34.14

MR 28.294

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -27.58233

PM7_Total_Energy_ev -1380.10888

PM7_Electronic_Energy_ev -5288.2522

PM7_Dipole_Debye 0.00278

PM7_Point_Group D2h

PM7_HOMO_Energy_ev -10.611

PM7_LUMO_Energy_ev -2.124

PM7_COSMO_Area_square_ang 134.91

PM7_COSMO_Volue_cubic_ang 125.66

PM7_Electron_Affinity_ev 2.124

PM7_Ionization_Energy_ev 10.611

PM7_Energy_Gap_ev 8.487

PM7_Global_Hardness_ev 4.2435

PM7_Global_Softness_ev 0.23565453045834805

PM7_Chemical_Potential_ev -6.3675

PM7_Electronigativity_ev 6.3675

PM7_Back_Donation_Energy_ev -1.060875

PM7_Electrophilicity_ev 4.777313096500531

OPENEYE_Name 1,4-benzoquinone

SMILES C1=CC(=O)C=CC1=O

Canonical_SMILES O=C1C=CC(=O)C=C1

InChI 1/C6H4O2/c7-5-1-2-6(8)4-3-5/h1-4H

InChI_3D 1S/C6H4O2/c7-5-1-2-6(8)4-3-5/h1-4H

AuxInfo 1/0/N:1,2,3,4,5,6,7,8/E:(1,2,3,4)(5,6)(7,8)/rA:12nCCCCCCOOHHHH/rB:d1;;d3;s1s3;s2s4;d5;d6;s1;s2;s3;s4;/rC:-.8675,.4975,0;-.8675,1.5027,0;.8675,.4975,0;.8675,1.5027,0;;0,2.0104,0;0,-1,0;0,3.0104,0;-1.3001,.2469,0;-1.3012,1.7514,0;1.3001,.2469,0;1.3012,1.7514,0;

Duplicates ChEBI26491_m2

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000026250-0000026499/ChEBI26491_m2.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000026250-0000026499/ChEBI26491_m2.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000026250-0000026499/ChEBI26491_m2.sdf

Formula	C₆H₄O₂
MW	108.1
InChIKey	AZQWKYJCGOJGHM-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	12
Number_Heavy_Atoms	8
Number_Rings	1
Number_Bonds	12
Rotat_Bonds	0
Unbranched_Chain	1
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	0.48
logP	0.2506
PSA	34.14
MR	28.294
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-27.58233
PM7_Total_Energy_ev	-1380.10888
PM7_Electronic_Energy_ev	-5288.2522
PM7_Dipole_Debye	0.00278
PM7_Point_Group	D2h
PM7_HOMO_Energy_ev	-10.611
PM7_LUMO_Energy_ev	-2.124
PM7_COSMO_Area_square_ang	134.91
PM7_COSMO_Volue_cubic_ang	125.66
PM7_Electron_Affinity_ev	2.124
PM7_Ionization_Energy_ev	10.611
PM7_Energy_Gap_ev	8.487
PM7_Global_Hardness_ev	4.2435
PM7_Global_Softness_ev	0.23565453045834805
PM7_Chemical_Potential_ev	-6.3675
PM7_Electronigativity_ev	6.3675
PM7_Back_Donation_Energy_ev	-1.060875
PM7_Electrophilicity_ev	4.777313096500531
OPENEYE_Name	1,4-benzoquinone
SMILES	C1=CC(=O)C=CC1=O
Canonical_SMILES	O=C1C=CC(=O)C=C1
InChI	1/C6H4O2/c7-5-1-2-6(8)4-3-5/h1-4H
InChI_3D	1S/C6H4O2/c7-5-1-2-6(8)4-3-5/h1-4H
AuxInfo	1/0/N:1,2,3,4,5,6,7,8/E:(1,2,3,4)(5,6)(7,8)/rA:12nCCCCCCOOHHHH/rB:d1;;d3;s1s3;s2s4;d5;d6;s1;s2;s3;s4;/rC:-.8675,.4975,0;-.8675,1.5027,0;.8675,.4975,0;.8675,1.5027,0;;0,2.0104,0;0,-1,0;0,3.0104,0;-1.3001,.2469,0;-1.3012,1.7514,0;1.3001,.2469,0;1.3012,1.7514,0;
Duplicates	ChEBI26491_m2
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000026250-0000026499/ChEBI26491_m2.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000026250-0000026499/ChEBI26491_m2.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000026250-0000026499/ChEBI26491_m2.sdf