CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI31082_t0 (9109)

Formula C₉H₈O₆

MW 212.16

InChIKey WCJYZUFKKTYNLB-ROUYVKNBNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 23

Number_Heavy_Atoms 15

Number_Rings 0

Number_Bonds 22

Rotat_Bonds 8

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 6

HB_Donor 3

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 -0.72

logP 0.279

PSA 111.9

MR 49.2704

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -200.86738

PM7_Total_Energy_ev -2984.19494

PM7_Electronic_Energy_ev -14203.24698

PM7_Dipole_Debye 2.99029

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -9.929

PM7_LUMO_Energy_ev -1.743

PM7_COSMO_Area_square_ang 240.37

PM7_COSMO_Volue_cubic_ang 234.79

PM7_Electron_Affinity_ev 1.743

PM7_Ionization_Energy_ev 9.929

PM7_Energy_Gap_ev 8.186

PM7_Global_Hardness_ev 4.093

PM7_Global_Softness_ev 0.2443195699975568

PM7_Chemical_Potential_ev -5.836

PM7_Electronigativity_ev 5.836

PM7_Back_Donation_Energy_ev -1.02325

PM7_Electrophilicity_ev 4.160627412655754

OPENEYE_Name (2~{Z},4~{E},7~{E})-2-hydroxy-6-oxo-nona-2,4,7-trienedioic acid

SMILES C(=CC(=O)C=CC(=O)O)C=C(C(=O)O)O

Canonical_SMILES O=C(/C=C/C(=O)O)/C=C/C=C(/C(=O)O)O

InChI 1/C9H8O6/c10-6(4-5-8(12)13)2-1-3-7(11)9(14)15/h1-5,11H,(H,12,13)(H,14,15)/f/h12,14H

InChI_3D 1S/C9H8O6/c10-6(4-5-8(12)13)2-1-3-7(11)9(14)15/h1-5,11H,(H,12,13)(H,14,15)/b2-1+,5-4+,7-3-

AuxInfo 1/1/N:1,2,5,3,4,7,6,8,9,10,13,11,14,12,15/E:(12,13)(14,15)/F:1,2,5,3,4,7,6,8,9,10,13,14,11,15,12/rA:23nCCCCCCCCCOOOOOOHHHHHHHH/rB:w1;;w3;s1;w5;s2s3;s4;s6;d7;d8;d9;s6;s8;s9;s1;s2;s3;s4;s5;s13;s14;s15;/rC:;-.5,-.866,0;-.5,-2.5981,0;0,-3.4641,0;-.5,.866,0;0,1.7321,0;0,-1.7321,0;-.5,-4.3301,0;-.5,2.5981,0;1,-1.7321,0;-1.5,-4.3301,0;0,3.4641,0;1,1.7321,0;0,-5.1962,0;-1.5,2.5981,0;.5,0,0;-1,-.866,0;-1,-2.5981,0;.5,-3.4641,0;-1,.866,0;1.25,2.1651,0;-.25,-5.6292,0;-1.75,3.0311,0;

Duplicates ChEBI31082_t0;ChEBI61467_t0;ChEBI66939_t0

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000031000-0000031249/ChEBI31082_t0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000031000-0000031249/ChEBI31082_t0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000031000-0000031249/ChEBI31082_t0.sdf

Formula	C₉H₈O₆
MW	212.16
InChIKey	WCJYZUFKKTYNLB-ROUYVKNBNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	23
Number_Heavy_Atoms	15
Number_Rings	0
Number_Bonds	22
Rotat_Bonds	8
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	6
HB_Donor	3
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	-0.72
logP	0.279
PSA	111.9
MR	49.2704
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-200.86738
PM7_Total_Energy_ev	-2984.19494
PM7_Electronic_Energy_ev	-14203.24698
PM7_Dipole_Debye	2.99029
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-9.929
PM7_LUMO_Energy_ev	-1.743
PM7_COSMO_Area_square_ang	240.37
PM7_COSMO_Volue_cubic_ang	234.79
PM7_Electron_Affinity_ev	1.743
PM7_Ionization_Energy_ev	9.929
PM7_Energy_Gap_ev	8.186
PM7_Global_Hardness_ev	4.093
PM7_Global_Softness_ev	0.2443195699975568
PM7_Chemical_Potential_ev	-5.836
PM7_Electronigativity_ev	5.836
PM7_Back_Donation_Energy_ev	-1.02325
PM7_Electrophilicity_ev	4.160627412655754
OPENEYE_Name	(2~{Z},4~{E},7~{E})-2-hydroxy-6-oxo-nona-2,4,7-trienedioic acid
SMILES	C(=CC(=O)C=CC(=O)O)C=C(C(=O)O)O
Canonical_SMILES	O=C(/C=C/C(=O)O)/C=C/C=C(/C(=O)O)O
InChI	1/C9H8O6/c10-6(4-5-8(12)13)2-1-3-7(11)9(14)15/h1-5,11H,(H,12,13)(H,14,15)/f/h12,14H
InChI_3D	1S/C9H8O6/c10-6(4-5-8(12)13)2-1-3-7(11)9(14)15/h1-5,11H,(H,12,13)(H,14,15)/b2-1+,5-4+,7-3-
AuxInfo	1/1/N:1,2,5,3,4,7,6,8,9,10,13,11,14,12,15/E:(12,13)(14,15)/F:1,2,5,3,4,7,6,8,9,10,13,14,11,15,12/rA:23nCCCCCCCCCOOOOOOHHHHHHHH/rB:w1;;w3;s1;w5;s2s3;s4;s6;d7;d8;d9;s6;s8;s9;s1;s2;s3;s4;s5;s13;s14;s15;/rC:;-.5,-.866,0;-.5,-2.5981,0;0,-3.4641,0;-.5,.866,0;0,1.7321,0;0,-1.7321,0;-.5,-4.3301,0;-.5,2.5981,0;1,-1.7321,0;-1.5,-4.3301,0;0,3.4641,0;1,1.7321,0;0,-5.1962,0;-1.5,2.5981,0;.5,0,0;-1,-.866,0;-1,-2.5981,0;.5,-3.4641,0;-1,.866,0;1.25,2.1651,0;-.25,-5.6292,0;-1.75,3.0311,0;
Duplicates	ChEBI31082_t0;ChEBI61467_t0;ChEBI66939_t0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000031000-0000031249/ChEBI31082_t0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000031000-0000031249/ChEBI31082_t0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000031000-0000031249/ChEBI31082_t0.sdf