CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI28251 (8111)

Formula C₈H₈O₆

MW 200.15

InChIKey YISIGATXJQLDCC-KPFGWCCYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 22

Number_Heavy_Atoms 14

Number_Rings 0

Number_Bonds 21

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 -1.55

logP 0.1129

PSA 111.9

MR 44.9374

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -237.47758

PM7_Total_Energy_ev -2862.6741

PM7_Electronic_Energy_ev -14086.06662

PM7_Dipole_Debye 1.87692

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.69

PM7_LUMO_Energy_ev -1.776

PM7_COSMO_Area_square_ang 216.96

PM7_COSMO_Volue_cubic_ang 222.34

PM7_Electron_Affinity_ev 1.776

PM7_Ionization_Energy_ev 10.69

PM7_Energy_Gap_ev 8.914

PM7_Global_Hardness_ev 4.457

PM7_Global_Softness_ev 0.2243661655822302

PM7_Chemical_Potential_ev -6.233

PM7_Electronigativity_ev 6.233

PM7_Back_Donation_Energy_ev -1.11425

PM7_Electrophilicity_ev 4.358345187345749

OPENEYE_Name (2~{E},4~{E})-3-(carboxymethyl)hexa-2,4-dienedioic acid

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

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

InChI 1/C8H8O6/c9-6(10)2-1-5(3-7(11)12)4-8(13)14/h1-3H,4H2,(H,9,10)(H,11,12)(H,13,14)/f/h9,11,13H

InChI_3D 1S/C8H8O6/c9-6(10)2-1-5(3-7(11)12)4-8(13)14/h1-3H,4H2,(H,9,10)(H,11,12)(H,13,14)/b2-1+,5-3-

AuxInfo 1/1/N:1,2,3,8,4,5,6,7,9,12,10,13,11,14/E:(9,10)(11,12)(13,14)/F:1,2,3,8,4,5,6,7,12,9,13,10,14,11/rA:22nCCCCCCCCOOOOOOHHHHHHHH/rB:w1;;s1w3;s2;s3;;s4s7;d5;d6;d7;s5;s6;s7;s1;s2;s3;s8;s8;s12;s13;s14;/rC:;-.5,-.866,0;0,1.7321,0;-.5,.866,0;0,-1.7321,0;1,1.7321,0;-2.5,.866,0;-1.5,.866,0;1,-1.7321,0;1.5,.866,0;-3,0,0;-.5,-2.5981,0;1.5,2.5981,0;-3,1.7321,0;.5,0,0;-1,-.866,0;-.25,2.1651,0;-1.5,1.366,0;-1.5,.366,0;-.25,-3.0311,0;2,2.5981,0;-3.5,1.7321,0;

Duplicates ChEBI28251

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000028250-0000028499/ChEBI28251.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000028250-0000028499/ChEBI28251.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000028250-0000028499/ChEBI28251.sdf

Formula	C₈H₈O₆
MW	200.15
InChIKey	YISIGATXJQLDCC-KPFGWCCYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	22
Number_Heavy_Atoms	14
Number_Rings	0
Number_Bonds	21
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	-1.55
logP	0.1129
PSA	111.9
MR	44.9374
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-237.47758
PM7_Total_Energy_ev	-2862.6741
PM7_Electronic_Energy_ev	-14086.06662
PM7_Dipole_Debye	1.87692
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.69
PM7_LUMO_Energy_ev	-1.776
PM7_COSMO_Area_square_ang	216.96
PM7_COSMO_Volue_cubic_ang	222.34
PM7_Electron_Affinity_ev	1.776
PM7_Ionization_Energy_ev	10.69
PM7_Energy_Gap_ev	8.914
PM7_Global_Hardness_ev	4.457
PM7_Global_Softness_ev	0.2243661655822302
PM7_Chemical_Potential_ev	-6.233
PM7_Electronigativity_ev	6.233
PM7_Back_Donation_Energy_ev	-1.11425
PM7_Electrophilicity_ev	4.358345187345749
OPENEYE_Name	(2~{E},4~{E})-3-(carboxymethyl)hexa-2,4-dienedioic acid
SMILES	C(=CC(=O)O)C(=CC(=O)O)CC(=O)O
Canonical_SMILES	OC(=O)/C=C/C(=C/C(=O)O)/CC(=O)O
InChI	1/C8H8O6/c9-6(10)2-1-5(3-7(11)12)4-8(13)14/h1-3H,4H2,(H,9,10)(H,11,12)(H,13,14)/f/h9,11,13H
InChI_3D	1S/C8H8O6/c9-6(10)2-1-5(3-7(11)12)4-8(13)14/h1-3H,4H2,(H,9,10)(H,11,12)(H,13,14)/b2-1+,5-3-
AuxInfo	1/1/N:1,2,3,8,4,5,6,7,9,12,10,13,11,14/E:(9,10)(11,12)(13,14)/F:1,2,3,8,4,5,6,7,12,9,13,10,14,11/rA:22nCCCCCCCCOOOOOOHHHHHHHH/rB:w1;;s1w3;s2;s3;;s4s7;d5;d6;d7;s5;s6;s7;s1;s2;s3;s8;s8;s12;s13;s14;/rC:;-.5,-.866,0;0,1.7321,0;-.5,.866,0;0,-1.7321,0;1,1.7321,0;-2.5,.866,0;-1.5,.866,0;1,-1.7321,0;1.5,.866,0;-3,0,0;-.5,-2.5981,0;1.5,2.5981,0;-3,1.7321,0;.5,0,0;-1,-.866,0;-.25,2.1651,0;-1.5,1.366,0;-1.5,.366,0;-.25,-3.0311,0;2,2.5981,0;-3.5,1.7321,0;
Duplicates	ChEBI28251
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000028250-0000028499/ChEBI28251.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000028250-0000028499/ChEBI28251.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000028250-0000028499/ChEBI28251.sdf