CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI36538_t0 (11876)

Formula C₁₂H₉O₅

MW 233.2

InChIKey MWGXDZHCLRMDFE-NWAWSKNGNA-M

Entry_Date 2023-11-01

Net_Charge -1

Number_Atoms 27

Number_Heavy_Atoms 17

Number_Rings 1

Number_Bonds 27

Rotat_Bonds 7

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 5

HB_Donor 3

HB_Acceptor 5

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 1.34

logP 1.6576

PSA 94.83

MR 60.2831

ABS 0.56

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -195.19984

PM7_Total_Energy_ev -3072.96599

PM7_Electronic_Energy_ev -16694.81022

PM7_Dipole_Debye 18.8479

PM7_Point_Group C1

PM7_HOMO_Energy_ev -5.546

PM7_LUMO_Energy_ev 1.708

PM7_COSMO_Area_square_ang 253.3

PM7_COSMO_Volue_cubic_ang 262.12

PM7_Electron_Affinity_ev -1.708

PM7_Ionization_Energy_ev 5.546

PM7_Energy_Gap_ev 7.254

PM7_Global_Hardness_ev 3.627

PM7_Global_Softness_ev 0.27570995312930796

PM7_Chemical_Potential_ev -1.919

PM7_Electronigativity_ev 1.919

PM7_Back_Donation_Energy_ev -0.90675

PM7_Electrophilicity_ev 0.5076593603529087

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

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

Canonical_SMILES OC(=O)/C(=CC=C/C(=O)c1ccccc1O)/O

InChI 1/C12H10O5/c13-9-5-2-1-4-8(9)10(14)6-3-7-11(15)12(16)17/h1-7,13,15H,(H,16,17)/p-1/fC12H9O5/q-1

InChI_3D 1S/C12H10O5/c13-9-5-2-1-4-8(9)10(14)6-3-7-11(15)12(16)17/h1-7,13,15H,(H,16,17)/b6-3-,11-7+

AuxInfo 1/1/N:1,2,7,3,4,8,9,5,6,10,11,12,16,14,17,13,15/E:(16,17)/F:m/E:m/rA:26nCCCCCCCCCCCCO-OOOOHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;w7;s7;s5s8;w9;s11;s12;d10;d12;s6;s11;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;2.6054,3.4976,0;1.7379,3.0001,0;2.6084,4.4976,0;1.735,2.0001,0;3.4759,4.995,0;3.4788,5.995,0;2.6143,6.4976,0;2.5995,1.4976,0;4.3463,6.4925,0;0,3.0104,0;4.3404,4.4925,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;3.0377,3.2463,0;1.3057,3.2514,0;2.1761,4.7489,0;-.433,3.2604,0;4.7742,4.7412,0;

Duplicates ChEBI36538_t0

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000036500-0000036749/ChEBI36538_t0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000036500-0000036749/ChEBI36538_t0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000036500-0000036749/ChEBI36538_t0.sdf

Formula	C₁₂H₉O₅
MW	233.2
InChIKey	MWGXDZHCLRMDFE-NWAWSKNGNA-M
Entry_Date	2023-11-01
Net_Charge	-1
Number_Atoms	27
Number_Heavy_Atoms	17
Number_Rings	1
Number_Bonds	27
Rotat_Bonds	7
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	5
HB_Donor	3
HB_Acceptor	5
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	1.34
logP	1.6576
PSA	94.83
MR	60.2831
ABS	0.56
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-195.19984
PM7_Total_Energy_ev	-3072.96599
PM7_Electronic_Energy_ev	-16694.81022
PM7_Dipole_Debye	18.8479
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-5.546
PM7_LUMO_Energy_ev	1.708
PM7_COSMO_Area_square_ang	253.3
PM7_COSMO_Volue_cubic_ang	262.12
PM7_Electron_Affinity_ev	-1.708
PM7_Ionization_Energy_ev	5.546
PM7_Energy_Gap_ev	7.254
PM7_Global_Hardness_ev	3.627
PM7_Global_Softness_ev	0.27570995312930796
PM7_Chemical_Potential_ev	-1.919
PM7_Electronigativity_ev	1.919
PM7_Back_Donation_Energy_ev	-0.90675
PM7_Electrophilicity_ev	0.5076593603529087
OPENEYE_Name	(2~{E},4~{Z})-2-hydroxy-6-(2-hydroxyphenyl)-6-oxo-hexa-2,4-dienoate
SMILES	c1ccc(c(c1)C(=O)C=CC=C(C(=O)[O-])O)O
Canonical_SMILES	OC(=O)/C(=CC=C/C(=O)c1ccccc1O)/O
InChI	1/C12H10O5/c13-9-5-2-1-4-8(9)10(14)6-3-7-11(15)12(16)17/h1-7,13,15H,(H,16,17)/p-1/fC12H9O5/q-1
InChI_3D	1S/C12H10O5/c13-9-5-2-1-4-8(9)10(14)6-3-7-11(15)12(16)17/h1-7,13,15H,(H,16,17)/b6-3-,11-7+
AuxInfo	1/1/N:1,2,7,3,4,8,9,5,6,10,11,12,16,14,17,13,15/E:(16,17)/F:m/E:m/rA:26nCCCCCCCCCCCCO-OOOOHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;w7;s7;s5s8;w9;s11;s12;d10;d12;s6;s11;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;2.6054,3.4976,0;1.7379,3.0001,0;2.6084,4.4976,0;1.735,2.0001,0;3.4759,4.995,0;3.4788,5.995,0;2.6143,6.4976,0;2.5995,1.4976,0;4.3463,6.4925,0;0,3.0104,0;4.3404,4.4925,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;3.0377,3.2463,0;1.3057,3.2514,0;2.1761,4.7489,0;-.433,3.2604,0;4.7742,4.7412,0;
Duplicates	ChEBI36538_t0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000036500-0000036749/ChEBI36538_t0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000036500-0000036749/ChEBI36538_t0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000036500-0000036749/ChEBI36538_t0.sdf