CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI16281 (5521)

Formula C₉H₈O₆

MW 212.16

InChIKey WKDXBDTUVVLFQV-TUSFSZEUNA-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 2

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 -0.89

logP 0.279

PSA 111.9

MR 49.2704

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -212.3624

PM7_Total_Energy_ev -2984.64208

PM7_Electronic_Energy_ev -15542.2506

PM7_Dipole_Debye 2.7832

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.446

PM7_LUMO_Energy_ev -1.411

PM7_COSMO_Area_square_ang 222.9

PM7_COSMO_Volue_cubic_ang 236.04

PM7_Electron_Affinity_ev 1.411

PM7_Ionization_Energy_ev 10.446

PM7_Energy_Gap_ev 9.035

PM7_Global_Hardness_ev 4.5175

PM7_Global_Softness_ev 0.22136137244050913

PM7_Chemical_Potential_ev -5.9285

PM7_Electronigativity_ev 5.9285

PM7_Back_Donation_Energy_ev -1.129375

PM7_Electrophilicity_ev 3.8901065024903154

OPENEYE_Name (2~{Z},5~{Z})-4-(carboxymethylene)hepta-2,5-dienedioic acid

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

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

InChI 1/C9H8O6/c10-7(11)3-1-6(5-9(14)15)2-4-8(12)13/h1-5H,(H,10,11)(H,12,13)(H,14,15)/f/h10,12,14H

InChI_3D 1S/C9H8O6/c10-7(11)3-1-6(5-9(14)15)2-4-8(12)13/h1-5H,(H,10,11)(H,12,13)(H,14,15)/b3-1-,4-2-

AuxInfo 1/1/N:1,2,3,4,5,6,7,8,9,10,13,11,14,12,15/E:(1,2)(3,4)(7,8)(10,11,12,13)(14,15)/gE:(1,2)/F:1,2,3,4,5,6,7,8,9,13,10,14,11,15,12/E:(1,2)(3,4)(7,8)(10,12)(11,13)/rA:23nCCCCCCCCCOOOOOOHHHHHHHH/rB:;w1;w2;;s1s2d5;s3;s4;s5;d7;d8;d9;s7;s8;s9;s1;s2;s3;s4;s5;s13;s14;s15;/rC:;-1.5,.866,0;-.5,-.866,0;-2,1.7321,0;0,1.7321,0;-.5,.866,0;0,-1.7321,0;-3,1.7321,0;1,1.7321,0;1,-1.7321,0;-3.5,.866,0;1.5,.866,0;-.5,-2.5981,0;-3.5,2.5981,0;1.5,2.5981,0;.5,0,0;-1.75,.433,0;-1,-.866,0;-1.75,2.1651,0;-.25,2.1651,0;-.25,-3.0311,0;-4,2.5981,0;2,2.5981,0;

Duplicates ChEBI16281

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016250-0000016499/ChEBI16281.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016250-0000016499/ChEBI16281.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016250-0000016499/ChEBI16281.sdf

Formula	C₉H₈O₆
MW	212.16
InChIKey	WKDXBDTUVVLFQV-TUSFSZEUNA-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	2
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	-0.89
logP	0.279
PSA	111.9
MR	49.2704
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-212.3624
PM7_Total_Energy_ev	-2984.64208
PM7_Electronic_Energy_ev	-15542.2506
PM7_Dipole_Debye	2.7832
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.446
PM7_LUMO_Energy_ev	-1.411
PM7_COSMO_Area_square_ang	222.9
PM7_COSMO_Volue_cubic_ang	236.04
PM7_Electron_Affinity_ev	1.411
PM7_Ionization_Energy_ev	10.446
PM7_Energy_Gap_ev	9.035
PM7_Global_Hardness_ev	4.5175
PM7_Global_Softness_ev	0.22136137244050913
PM7_Chemical_Potential_ev	-5.9285
PM7_Electronigativity_ev	5.9285
PM7_Back_Donation_Energy_ev	-1.129375
PM7_Electrophilicity_ev	3.8901065024903154
OPENEYE_Name	(2~{Z},5~{Z})-4-(carboxymethylene)hepta-2,5-dienedioic acid
SMILES	C(=CC(=O)O)C(=CC(=O)O)C=CC(=O)O
Canonical_SMILES	OC(=O)/C=C(/C=CC(=O)O)C=C/C(=O)O
InChI	1/C9H8O6/c10-7(11)3-1-6(5-9(14)15)2-4-8(12)13/h1-5H,(H,10,11)(H,12,13)(H,14,15)/f/h10,12,14H
InChI_3D	1S/C9H8O6/c10-7(11)3-1-6(5-9(14)15)2-4-8(12)13/h1-5H,(H,10,11)(H,12,13)(H,14,15)/b3-1-,4-2-
AuxInfo	1/1/N:1,2,3,4,5,6,7,8,9,10,13,11,14,12,15/E:(1,2)(3,4)(7,8)(10,11,12,13)(14,15)/gE:(1,2)/F:1,2,3,4,5,6,7,8,9,13,10,14,11,15,12/E:(1,2)(3,4)(7,8)(10,12)(11,13)/rA:23nCCCCCCCCCOOOOOOHHHHHHHH/rB:;w1;w2;;s1s2d5;s3;s4;s5;d7;d8;d9;s7;s8;s9;s1;s2;s3;s4;s5;s13;s14;s15;/rC:;-1.5,.866,0;-.5,-.866,0;-2,1.7321,0;0,1.7321,0;-.5,.866,0;0,-1.7321,0;-3,1.7321,0;1,1.7321,0;1,-1.7321,0;-3.5,.866,0;1.5,.866,0;-.5,-2.5981,0;-3.5,2.5981,0;1.5,2.5981,0;.5,0,0;-1.75,.433,0;-1,-.866,0;-1.75,2.1651,0;-.25,2.1651,0;-.25,-3.0311,0;-4,2.5981,0;2,2.5981,0;
Duplicates	ChEBI16281
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016250-0000016499/ChEBI16281.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016250-0000016499/ChEBI16281.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016250-0000016499/ChEBI16281.sdf