CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI18400 (7013)

Formula C₆H₄O₃

MW 124.1

InChIKey GPLIMIJPIZGPIF-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 13

Number_Heavy_Atoms 9

Number_Rings 1

Number_Bonds 13

Rotat_Bonds 1

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 3

HB_Donor 1

HB_Acceptor 3

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP -0.36

logP 0.1363

PSA 54.37

MR 29.8658

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -71.75426

PM7_Total_Energy_ev -1675.50659

PM7_Electronic_Energy_ev -6695.56293

PM7_Dipole_Debye 2.01448

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -10.611

PM7_LUMO_Energy_ev -2.256

PM7_COSMO_Area_square_ang 143.32

PM7_COSMO_Volue_cubic_ang 135.81

PM7_Electron_Affinity_ev 2.256

PM7_Ionization_Energy_ev 10.611

PM7_Energy_Gap_ev 8.355

PM7_Global_Hardness_ev 4.1775

PM7_Global_Softness_ev 0.23937761819269898

PM7_Chemical_Potential_ev -6.4335

PM7_Electronigativity_ev 6.4335

PM7_Back_Donation_Energy_ev -1.044375

PM7_Electrophilicity_ev 4.953910502692998

OPENEYE_Name 2-hydroxy-1,4-benzoquinone

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

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

InChI 1/C6H4O3/c7-4-1-2-5(8)6(9)3-4/h1-3,9H

InChI_3D 1S/C6H4O3/c7-4-1-2-5(8)6(9)3-4/h1-3,9H

AuxInfo 1/0/N:1,2,3,5,6,4,7,8,9/rA:13nCCCCCCOOOHHHH/rB:d1;;d3;s1s3;s2s4;d5;d6;s4;s1;s2;s3;s9;/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;1.735,2.0001,0;-1.3001,.2469,0;-1.3012,1.7514,0;1.3001,.2469,0;1.7365,2.5001,0;

Duplicates ChEBI18400

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000018250-0000018499/ChEBI18400.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000018250-0000018499/ChEBI18400.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000018250-0000018499/ChEBI18400.sdf

Formula	C₆H₄O₃
MW	124.1
InChIKey	GPLIMIJPIZGPIF-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	13
Number_Heavy_Atoms	9
Number_Rings	1
Number_Bonds	13
Rotat_Bonds	1
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	3
HB_Donor	1
HB_Acceptor	3
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	-0.36
logP	0.1363
PSA	54.37
MR	29.8658
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-71.75426
PM7_Total_Energy_ev	-1675.50659
PM7_Electronic_Energy_ev	-6695.56293
PM7_Dipole_Debye	2.01448
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-10.611
PM7_LUMO_Energy_ev	-2.256
PM7_COSMO_Area_square_ang	143.32
PM7_COSMO_Volue_cubic_ang	135.81
PM7_Electron_Affinity_ev	2.256
PM7_Ionization_Energy_ev	10.611
PM7_Energy_Gap_ev	8.355
PM7_Global_Hardness_ev	4.1775
PM7_Global_Softness_ev	0.23937761819269898
PM7_Chemical_Potential_ev	-6.4335
PM7_Electronigativity_ev	6.4335
PM7_Back_Donation_Energy_ev	-1.044375
PM7_Electrophilicity_ev	4.953910502692998
OPENEYE_Name	2-hydroxy-1,4-benzoquinone
SMILES	C1=CC(=O)C(=CC1=O)O
Canonical_SMILES	O=C1C=CC(=O)C(=C1)O
InChI	1/C6H4O3/c7-4-1-2-5(8)6(9)3-4/h1-3,9H
InChI_3D	1S/C6H4O3/c7-4-1-2-5(8)6(9)3-4/h1-3,9H
AuxInfo	1/0/N:1,2,3,5,6,4,7,8,9/rA:13nCCCCCCOOOHHHH/rB:d1;;d3;s1s3;s2s4;d5;d6;s4;s1;s2;s3;s9;/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;1.735,2.0001,0;-1.3001,.2469,0;-1.3012,1.7514,0;1.3001,.2469,0;1.7365,2.5001,0;
Duplicates	ChEBI18400
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000018250-0000018499/ChEBI18400.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000018250-0000018499/ChEBI18400.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000018250-0000018499/ChEBI18400.sdf