CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI190290 (104386)

Formula C₁₂H₉O₆

MW 249.2

InChIKey IQCMUVAMSBTUJE-OSHPARHJNA-M

Entry_Date 2023-11-01

Net_Charge -1

Number_Atoms 28

Number_Heavy_Atoms 18

Number_Rings 1

Number_Bonds 28

Rotat_Bonds 8

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 6

HB_Donor 4

HB_Acceptor 6

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 0.67

logP 1.2066

PSA 115.06

MR 62.8766

ABS 0.56

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -240.80643

PM7_Total_Energy_ev -3368.43285

PM7_Electronic_Energy_ev -18684.79043

PM7_Dipole_Debye 11.76284

PM7_Point_Group C1

PM7_HOMO_Energy_ev -5.997

PM7_LUMO_Energy_ev 1.883

PM7_COSMO_Area_square_ang 260.06

PM7_COSMO_Volue_cubic_ang 274.7

PM7_Electron_Affinity_ev -1.883

PM7_Ionization_Energy_ev 5.997

PM7_Energy_Gap_ev 7.88

PM7_Global_Hardness_ev 3.94

PM7_Global_Softness_ev 0.25380710659898476

PM7_Chemical_Potential_ev -2.057

PM7_Electronigativity_ev 2.057

PM7_Back_Donation_Energy_ev -0.985

PM7_Electrophilicity_ev 0.5369605329949239

OPENEYE_Name (2~{E},5~{E})-6-(3,4-dihydroxyphenyl)-2-hydroxy-4-oxo-hexa-2,5-dienoate

SMILES c1cc(c(cc1C=CC(=O)C=C(C(=O)[O-])O)O)O

Canonical_SMILES O=C(/C=C(C(=O)O)/O)/C=C/c1ccc(c(c1)O)O

InChI 1/C12H10O6/c13-8(6-11(16)12(17)18)3-1-7-2-4-9(14)10(15)5-7/h1-6,14-16H,(H,17,18)/p-1/fC12H9O6/q-1

InChI_3D 1S/C12H10O6/c13-8(6-11(16)12(17)18)3-1-7-2-4-9(14)10(15)5-7/h1-6,14-16H,(H,17,18)/b3-1+,11-6+

AuxInfo 1/1/N:7,1,8,2,3,9,4,11,5,6,10,12,14,16,17,18,13,15/E:(17,18)/F:m/E:m/rA:27nCCCCCCCCCCCCO-OOOOOHHHHHHHHH/rB:d1;;s1d3;s2;s3d5;s4;w7;;w9;s8s9;s10;s12;d11;d12;s5;s6;s10;s1;s2;s3;s7;s8;s9;s16;s17;s18;/rC:;-.8675,.4975,0;.8675,1.5027,0;.8675,.4975,0;-.8675,1.5027,0;0,2.0104,0;1.7328,-.0038,0;2.5995,.495,0;4.3316,.4925,0;5.1969,-.0088,0;3.4648,-.0063,0;6.0636,.49,0;6.0651,1.49,0;3.4634,-1.0063,0;6.9289,-.0113,0;-1.735,2.0001,0;0,3.0104,0;5.1954,-1.0088,0;0,-.5,0;-1.3001,.2469,0;1.3012,1.7514,0;1.7321,-.5038,0;2.6003,.995,0;4.3323,.9925,0;-2.1673,1.7489,0;-.433,3.2604,0;5.6281,-1.2594,0;

Duplicates ChEBI190290

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190250-0000190499/ChEBI190290.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190250-0000190499/ChEBI190290.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190250-0000190499/ChEBI190290.sdf

Formula	C₁₂H₉O₆
MW	249.2
InChIKey	IQCMUVAMSBTUJE-OSHPARHJNA-M
Entry_Date	2023-11-01
Net_Charge	-1
Number_Atoms	28
Number_Heavy_Atoms	18
Number_Rings	1
Number_Bonds	28
Rotat_Bonds	8
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	6
HB_Donor	4
HB_Acceptor	6
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	0.67
logP	1.2066
PSA	115.06
MR	62.8766
ABS	0.56
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-240.80643
PM7_Total_Energy_ev	-3368.43285
PM7_Electronic_Energy_ev	-18684.79043
PM7_Dipole_Debye	11.76284
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-5.997
PM7_LUMO_Energy_ev	1.883
PM7_COSMO_Area_square_ang	260.06
PM7_COSMO_Volue_cubic_ang	274.7
PM7_Electron_Affinity_ev	-1.883
PM7_Ionization_Energy_ev	5.997
PM7_Energy_Gap_ev	7.88
PM7_Global_Hardness_ev	3.94
PM7_Global_Softness_ev	0.25380710659898476
PM7_Chemical_Potential_ev	-2.057
PM7_Electronigativity_ev	2.057
PM7_Back_Donation_Energy_ev	-0.985
PM7_Electrophilicity_ev	0.5369605329949239
OPENEYE_Name	(2~{E},5~{E})-6-(3,4-dihydroxyphenyl)-2-hydroxy-4-oxo-hexa-2,5-dienoate
SMILES	c1cc(c(cc1C=CC(=O)C=C(C(=O)[O-])O)O)O
Canonical_SMILES	O=C(/C=C(C(=O)O)/O)/C=C/c1ccc(c(c1)O)O
InChI	1/C12H10O6/c13-8(6-11(16)12(17)18)3-1-7-2-4-9(14)10(15)5-7/h1-6,14-16H,(H,17,18)/p-1/fC12H9O6/q-1
InChI_3D	1S/C12H10O6/c13-8(6-11(16)12(17)18)3-1-7-2-4-9(14)10(15)5-7/h1-6,14-16H,(H,17,18)/b3-1+,11-6+
AuxInfo	1/1/N:7,1,8,2,3,9,4,11,5,6,10,12,14,16,17,18,13,15/E:(17,18)/F:m/E:m/rA:27nCCCCCCCCCCCCO-OOOOOHHHHHHHHH/rB:d1;;s1d3;s2;s3d5;s4;w7;;w9;s8s9;s10;s12;d11;d12;s5;s6;s10;s1;s2;s3;s7;s8;s9;s16;s17;s18;/rC:;-.8675,.4975,0;.8675,1.5027,0;.8675,.4975,0;-.8675,1.5027,0;0,2.0104,0;1.7328,-.0038,0;2.5995,.495,0;4.3316,.4925,0;5.1969,-.0088,0;3.4648,-.0063,0;6.0636,.49,0;6.0651,1.49,0;3.4634,-1.0063,0;6.9289,-.0113,0;-1.735,2.0001,0;0,3.0104,0;5.1954,-1.0088,0;0,-.5,0;-1.3001,.2469,0;1.3012,1.7514,0;1.7321,-.5038,0;2.6003,.995,0;4.3323,.9925,0;-2.1673,1.7489,0;-.433,3.2604,0;5.6281,-1.2594,0;
Duplicates	ChEBI190290
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190250-0000190499/ChEBI190290.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190250-0000190499/ChEBI190290.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190250-0000190499/ChEBI190290.sdf