CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI17142_t0 (6171)

Formula C₈H₈O₆

MW 200.15

InChIKey NLXIEJRQAIHYPN-KZZMUEETNA-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 -1.51

logP 0.1129

PSA 111.9

MR 44.9374

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -216.46512

PM7_Total_Energy_ev -2861.7632

PM7_Electronic_Energy_ev -13863.8685

PM7_Dipole_Debye 2.99786

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.022

PM7_LUMO_Energy_ev -1.727

PM7_COSMO_Area_square_ang 219.98

PM7_COSMO_Volue_cubic_ang 221.15

PM7_Electron_Affinity_ev 1.727

PM7_Ionization_Energy_ev 10.022

PM7_Energy_Gap_ev 8.295

PM7_Global_Hardness_ev 4.1475

PM7_Global_Softness_ev 0.24110910186859555

PM7_Chemical_Potential_ev -5.8745

PM7_Electronigativity_ev 5.8745

PM7_Back_Donation_Energy_ev -1.036875

PM7_Electrophilicity_ev 4.160307444243521

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

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

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

InChI 1/C8H8O6/c9-4-5(3-7(11)12)1-2-6(10)8(13)14/h1-2,4,10H,3H2,(H,11,12)(H,13,14)/f/h11,13H

InChI_3D 1S/C8H8O6/c9-4-5(3-7(11)12)1-2-6(10)8(13)14/h1-2,4,10H,3H2,(H,11,12)(H,13,14)/b5-1-,6-2-

AuxInfo 1/1/N:1,2,8,3,4,5,7,6,9,12,11,14,10,13/E:(11,12)(13,14)/F:1,2,8,3,4,5,7,6,9,12,14,11,13,10/rA:22nCCCCCCCCOOOOOOHHHHHHHH/rB:s1;;w1s3;w2;s5;;s4s7;d3;d6;d7;s5;s6;s7;s1;s2;s3;s8;s8;s12;s13;s14;/rC:;-.5,-.866,0;-1.5,.866,0;-.5,.866,0;0,-1.7321,0;1,-1.7321,0;.5,2.5981,0;0,1.7321,0;-2,1.7321,0;1.5,-2.5981,0;1.5,2.5981,0;-.5,-2.5981,0;1.5,-.866,0;0,3.4641,0;.5,0,0;-1,-.866,0;-1.75,.433,0;-.433,1.9821,0;.433,1.4821,0;-.25,-3.0311,0;2,-.866,0;.25,3.8971,0;

Duplicates ChEBI17142_t0

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000017000-0000017249/ChEBI17142_t0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000017000-0000017249/ChEBI17142_t0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000017000-0000017249/ChEBI17142_t0.sdf

Formula	C₈H₈O₆
MW	200.15
InChIKey	NLXIEJRQAIHYPN-KZZMUEETNA-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	-1.51
logP	0.1129
PSA	111.9
MR	44.9374
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-216.46512
PM7_Total_Energy_ev	-2861.7632
PM7_Electronic_Energy_ev	-13863.8685
PM7_Dipole_Debye	2.99786
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.022
PM7_LUMO_Energy_ev	-1.727
PM7_COSMO_Area_square_ang	219.98
PM7_COSMO_Volue_cubic_ang	221.15
PM7_Electron_Affinity_ev	1.727
PM7_Ionization_Energy_ev	10.022
PM7_Energy_Gap_ev	8.295
PM7_Global_Hardness_ev	4.1475
PM7_Global_Softness_ev	0.24110910186859555
PM7_Chemical_Potential_ev	-5.8745
PM7_Electronigativity_ev	5.8745
PM7_Back_Donation_Energy_ev	-1.036875
PM7_Electrophilicity_ev	4.160307444243521
OPENEYE_Name	(2~{Z},4~{Z})-5-formyl-2-hydroxy-hepta-2,4-dienedioic acid
SMILES	C(=C(C=O)CC(=O)O)C=C(C(=O)O)O
Canonical_SMILES	O=C/C(=CC=C(C(=O)O)/O)/CC(=O)O
InChI	1/C8H8O6/c9-4-5(3-7(11)12)1-2-6(10)8(13)14/h1-2,4,10H,3H2,(H,11,12)(H,13,14)/f/h11,13H
InChI_3D	1S/C8H8O6/c9-4-5(3-7(11)12)1-2-6(10)8(13)14/h1-2,4,10H,3H2,(H,11,12)(H,13,14)/b5-1-,6-2-
AuxInfo	1/1/N:1,2,8,3,4,5,7,6,9,12,11,14,10,13/E:(11,12)(13,14)/F:1,2,8,3,4,5,7,6,9,12,14,11,13,10/rA:22nCCCCCCCCOOOOOOHHHHHHHH/rB:s1;;w1s3;w2;s5;;s4s7;d3;d6;d7;s5;s6;s7;s1;s2;s3;s8;s8;s12;s13;s14;/rC:;-.5,-.866,0;-1.5,.866,0;-.5,.866,0;0,-1.7321,0;1,-1.7321,0;.5,2.5981,0;0,1.7321,0;-2,1.7321,0;1.5,-2.5981,0;1.5,2.5981,0;-.5,-2.5981,0;1.5,-.866,0;0,3.4641,0;.5,0,0;-1,-.866,0;-1.75,.433,0;-.433,1.9821,0;.433,1.4821,0;-.25,-3.0311,0;2,-.866,0;.25,3.8971,0;
Duplicates	ChEBI17142_t0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000017000-0000017249/ChEBI17142_t0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000017000-0000017249/ChEBI17142_t0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000017000-0000017249/ChEBI17142_t0.sdf