CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI17253 (6259)

Formula C₆H₄O₂

MW 108.1

InChIKey WOAHJDHKFWSLKE-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 -23.62016

PM7_Total_Energy_ev -1379.93612

PM7_Electronic_Energy_ev -5324.91864

PM7_Dipole_Debye 5.01823

PM7_Point_Group C2v

PM7_HOMO_Energy_ev -10.02

PM7_LUMO_Energy_ev -1.97

PM7_COSMO_Area_square_ang 134.4

PM7_COSMO_Volue_cubic_ang 125.35

PM7_Electron_Affinity_ev 1.97

PM7_Ionization_Energy_ev 10.02

PM7_Energy_Gap_ev 8.05

PM7_Global_Hardness_ev 4.025

PM7_Global_Softness_ev 0.2484472049689441

PM7_Chemical_Potential_ev -5.995

PM7_Electronigativity_ev 5.995

PM7_Back_Donation_Energy_ev -1.00625

PM7_Electrophilicity_ev 4.464599378881988

OPENEYE_Name 1,2-benzoquinone

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

Canonical_SMILES O=C1C=CC=CC1=O

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

InChI_3D 1S/C6H4O2/c7-5-3-1-2-4-6(5)8/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:s1;d1;d2;s3;s4s5;d5;d6;s1;s2;s3;s4;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;1.735,2.0001,0;0,3.0104,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;

Duplicates ChEBI17253

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000017250-0000017499/ChEBI17253.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000017250-0000017499/ChEBI17253.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000017250-0000017499/ChEBI17253.sdf

Formula	C₆H₄O₂
MW	108.1
InChIKey	WOAHJDHKFWSLKE-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	-23.62016
PM7_Total_Energy_ev	-1379.93612
PM7_Electronic_Energy_ev	-5324.91864
PM7_Dipole_Debye	5.01823
PM7_Point_Group	C2v
PM7_HOMO_Energy_ev	-10.02
PM7_LUMO_Energy_ev	-1.97
PM7_COSMO_Area_square_ang	134.4
PM7_COSMO_Volue_cubic_ang	125.35
PM7_Electron_Affinity_ev	1.97
PM7_Ionization_Energy_ev	10.02
PM7_Energy_Gap_ev	8.05
PM7_Global_Hardness_ev	4.025
PM7_Global_Softness_ev	0.2484472049689441
PM7_Chemical_Potential_ev	-5.995
PM7_Electronigativity_ev	5.995
PM7_Back_Donation_Energy_ev	-1.00625
PM7_Electrophilicity_ev	4.464599378881988
OPENEYE_Name	1,2-benzoquinone
SMILES	C1=CC(=O)C(=O)C=C1
Canonical_SMILES	O=C1C=CC=CC1=O
InChI	1/C6H4O2/c7-5-3-1-2-4-6(5)8/h1-4H
InChI_3D	1S/C6H4O2/c7-5-3-1-2-4-6(5)8/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:s1;d1;d2;s3;s4s5;d5;d6;s1;s2;s3;s4;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;1.735,2.0001,0;0,3.0104,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;
Duplicates	ChEBI17253
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000017250-0000017499/ChEBI17253.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000017250-0000017499/ChEBI17253.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000017250-0000017499/ChEBI17253.sdf