CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI28990_t0 (8533)

Formula C₁₂H₁₀O₆

MW 250.21

InChIKey CULGWEQEASHZHP-WYUMXYHSNA-N

Entry_Date 2023-11-01

Net_Charge 0

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 3

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 0.69

logP 1.3803

PSA 104.06

MR 61.5876

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -186.49987

PM7_Total_Energy_ev -3379.45144

PM7_Electronic_Energy_ev -18969.50498

PM7_Dipole_Debye 0.80523

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.339

PM7_LUMO_Energy_ev -1.377

PM7_COSMO_Area_square_ang 267.23

PM7_COSMO_Volue_cubic_ang 277.73

PM7_Electron_Affinity_ev 1.377

PM7_Ionization_Energy_ev 9.339

PM7_Energy_Gap_ev 7.962

PM7_Global_Hardness_ev 3.981

PM7_Global_Softness_ev 0.25119316754584275

PM7_Chemical_Potential_ev -5.358

PM7_Electronigativity_ev 5.358

PM7_Back_Donation_Energy_ev -0.99525

PM7_Electrophilicity_ev 3.605647324792766

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

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)/f/h16H

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:1,2,7,3,9,4,8,5,10,6,11,12,15,16,13,14,17,18/E:(16,17)/F:1,2,7,3,9,4,8,5,10,6,11,12,15,16,13,17,14,18/rA:28nCCCCCCCCCCCCOOOOOOHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;w7;s7;w9;s8;s10;d11;d12;s5;s10;s12;s6s11;s1;s2;s3;s4;s7;s8;s9;s15;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;.866,3.5104,0;2.5981,7.5104,0;1.7321,3.0104,0;3.4641,8.0104,0;1.735,2.0001,0;3.4641,6.0104,0;1.7321,8.0104,0;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;1.7321,8.5104,0;

Duplicates ChEBI28990_t0

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000028750-0000028999/ChEBI28990_t0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000028750-0000028999/ChEBI28990_t0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000028750-0000028999/ChEBI28990_t0.sdf

Formula	C₁₂H₁₀O₆
MW	250.21
InChIKey	CULGWEQEASHZHP-WYUMXYHSNA-N
Entry_Date	2023-11-01
Net_Charge	0
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	3
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	0.69
logP	1.3803
PSA	104.06
MR	61.5876
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-186.49987
PM7_Total_Energy_ev	-3379.45144
PM7_Electronic_Energy_ev	-18969.50498
PM7_Dipole_Debye	0.80523
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.339
PM7_LUMO_Energy_ev	-1.377
PM7_COSMO_Area_square_ang	267.23
PM7_COSMO_Volue_cubic_ang	277.73
PM7_Electron_Affinity_ev	1.377
PM7_Ionization_Energy_ev	9.339
PM7_Energy_Gap_ev	7.962
PM7_Global_Hardness_ev	3.981
PM7_Global_Softness_ev	0.25119316754584275
PM7_Chemical_Potential_ev	-5.358
PM7_Electronigativity_ev	5.358
PM7_Back_Donation_Energy_ev	-0.99525
PM7_Electrophilicity_ev	3.605647324792766
OPENEYE_Name	(2~{E},4~{Z})-2-hydroxy-6-(2-hydroxyphenoxy)-6-oxo-hexa-2,4-dienoic acid
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)/f/h16H
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:1,2,7,3,9,4,8,5,10,6,11,12,15,16,13,14,17,18/E:(16,17)/F:1,2,7,3,9,4,8,5,10,6,11,12,15,16,13,17,14,18/rA:28nCCCCCCCCCCCCOOOOOOHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;w7;s7;w9;s8;s10;d11;d12;s5;s10;s12;s6s11;s1;s2;s3;s4;s7;s8;s9;s15;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;.866,3.5104,0;2.5981,7.5104,0;1.7321,3.0104,0;3.4641,8.0104,0;1.735,2.0001,0;3.4641,6.0104,0;1.7321,8.0104,0;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;1.7321,8.5104,0;
Duplicates	ChEBI28990_t0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000028750-0000028999/ChEBI28990_t0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000028750-0000028999/ChEBI28990_t0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000028750-0000028999/ChEBI28990_t0.sdf