CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI19327_t0 (7110)

Formula C₁₂H₉O₆

MW 249.2

InChIKey CULGWEQEASHZHP-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 3

Chiral_Centers 0

ONatoms 6

HB_Donor 3

HB_Acceptor 5

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 1.18

logP 1.3803

PSA 104.06

MR 61.5876

ABS 0.56

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -245.81766

PM7_Total_Energy_ev -3368.50768

PM7_Electronic_Energy_ev -18602.11857

PM7_Dipole_Debye 16.81256

PM7_Point_Group C1

PM7_HOMO_Energy_ev -6.075

PM7_LUMO_Energy_ev 1.89

PM7_COSMO_Area_square_ang 264.3

PM7_COSMO_Volue_cubic_ang 270.31

PM7_Electron_Affinity_ev -1.89

PM7_Ionization_Energy_ev 6.075

PM7_Energy_Gap_ev 7.965

PM7_Global_Hardness_ev 3.9825

PM7_Global_Softness_ev 0.25109855618330196

PM7_Chemical_Potential_ev -2.0925

PM7_Electronigativity_ev 2.0925

PM7_Back_Donation_Energy_ev -0.995625

PM7_Electrophilicity_ev 0.5497245762711864

OPENEYE_Name (2~{E},4~{Z})-2-hydroxy-6-(2-hydroxyphenoxy)-6-oxo-hexa-2,4-dienoate

SMILES c1ccc(c(c1)O)OC(=O)C=CC=C(C(=O)[O-])O

Canonical_SMILES O=C(Oc1ccccc1O)/C=CC=C(/C(=O)O)O

InChI 1/C12H10O6/c13-8-4-1-2-6-10(8)18-11(15)7-3-5-9(14)12(16)17/h1-7,13-14H,(H,16,17)/p-1/fC12H9O6/q-1

InChI_3D 1S/C12H10O6/c13-8-4-1-2-6-10(8)18-11(15)7-3-5-9(14)12(16)17/h1-7,13-14H,(H,16,17)/b7-3-,9-5+

AuxInfo 1/1/N:1,2,7,3,9,4,8,5,10,6,12,11,16,17,15,13,14,18/E:(16,17)/F:m/E:m/rA:27nCCCCCCCCCCCCO-OOOOOHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;w7;s7;w9;s10;s8;s11;d11;d12;s5;s10;s6s12;s1;s2;s3;s4;s7;s8;s9;s16;s17;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;1.7321,5.0104,0;.866,4.5104,0;1.7321,6.0104,0;2.5981,6.5104,0;2.5981,7.5104,0;.866,3.5104,0;1.7321,8.0104,0;3.4641,8.0104,0;1.7321,3.0104,0;1.735,2.0001,0;3.4641,6.0104,0;0,3.0104,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;2.1651,4.7604,0;.433,4.7604,0;1.299,6.2604,0;2.1673,1.7489,0;3.8971,6.2604,0;

Duplicates ChEBI19327_t0

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000019250-0000019499/ChEBI19327_t0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000019250-0000019499/ChEBI19327_t0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000019250-0000019499/ChEBI19327_t0.sdf

Formula	C₁₂H₉O₆
MW	249.2
InChIKey	CULGWEQEASHZHP-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	3
Chiral_Centers	0
ONatoms	6
HB_Donor	3
HB_Acceptor	5
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	1.18
logP	1.3803
PSA	104.06
MR	61.5876
ABS	0.56
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-245.81766
PM7_Total_Energy_ev	-3368.50768
PM7_Electronic_Energy_ev	-18602.11857
PM7_Dipole_Debye	16.81256
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-6.075
PM7_LUMO_Energy_ev	1.89
PM7_COSMO_Area_square_ang	264.3
PM7_COSMO_Volue_cubic_ang	270.31
PM7_Electron_Affinity_ev	-1.89
PM7_Ionization_Energy_ev	6.075
PM7_Energy_Gap_ev	7.965
PM7_Global_Hardness_ev	3.9825
PM7_Global_Softness_ev	0.25109855618330196
PM7_Chemical_Potential_ev	-2.0925
PM7_Electronigativity_ev	2.0925
PM7_Back_Donation_Energy_ev	-0.995625
PM7_Electrophilicity_ev	0.5497245762711864
OPENEYE_Name	(2~{E},4~{Z})-2-hydroxy-6-(2-hydroxyphenoxy)-6-oxo-hexa-2,4-dienoate
SMILES	c1ccc(c(c1)O)OC(=O)C=CC=C(C(=O)[O-])O
Canonical_SMILES	O=C(Oc1ccccc1O)/C=CC=C(/C(=O)O)O
InChI	1/C12H10O6/c13-8-4-1-2-6-10(8)18-11(15)7-3-5-9(14)12(16)17/h1-7,13-14H,(H,16,17)/p-1/fC12H9O6/q-1
InChI_3D	1S/C12H10O6/c13-8-4-1-2-6-10(8)18-11(15)7-3-5-9(14)12(16)17/h1-7,13-14H,(H,16,17)/b7-3-,9-5+
AuxInfo	1/1/N:1,2,7,3,9,4,8,5,10,6,12,11,16,17,15,13,14,18/E:(16,17)/F:m/E:m/rA:27nCCCCCCCCCCCCO-OOOOOHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;w7;s7;w9;s10;s8;s11;d11;d12;s5;s10;s6s12;s1;s2;s3;s4;s7;s8;s9;s16;s17;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;1.7321,5.0104,0;.866,4.5104,0;1.7321,6.0104,0;2.5981,6.5104,0;2.5981,7.5104,0;.866,3.5104,0;1.7321,8.0104,0;3.4641,8.0104,0;1.7321,3.0104,0;1.735,2.0001,0;3.4641,6.0104,0;0,3.0104,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;2.1651,4.7604,0;.433,4.7604,0;1.299,6.2604,0;2.1673,1.7489,0;3.8971,6.2604,0;
Duplicates	ChEBI19327_t0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000019250-0000019499/ChEBI19327_t0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000019250-0000019499/ChEBI19327_t0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000019250-0000019499/ChEBI19327_t0.sdf