CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI18301_t0 (6941)

Formula C₆H₆O₄

MW 142.11

InChIKey NJOJKLHNRGFVOS-BGGKNDAXNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 16

Number_Heavy_Atoms 10

Number_Rings 0

Number_Bonds 15

Rotat_Bonds 5

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 4

HB_Donor 2

HB_Acceptor 4

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP -0.25

logP 0.268

PSA 74.6

MR 33.5516

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -129.10123

PM7_Total_Energy_ev -1998.14486

PM7_Electronic_Energy_ev -8474.0582

PM7_Dipole_Debye 3.28555

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.253

PM7_LUMO_Energy_ev -1.438

PM7_COSMO_Area_square_ang 166.01

PM7_COSMO_Volue_cubic_ang 162.74

PM7_Electron_Affinity_ev 1.438

PM7_Ionization_Energy_ev 10.253

PM7_Energy_Gap_ev 8.815

PM7_Global_Hardness_ev 4.4075

PM7_Global_Softness_ev 0.22688598979013047

PM7_Chemical_Potential_ev -5.8455

PM7_Electronigativity_ev 5.8455

PM7_Back_Donation_Energy_ev -1.101875

PM7_Electrophilicity_ev 3.8763324163357913

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

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

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

InChI 1/C6H6O4/c7-4-3-5(8)1-2-6(9)10/h1-4,8H,(H,9,10)/f/h9H

InChI_3D 1S/C6H6O4/c7-4-3-5(8)1-2-6(9)10/h1-4,8H,(H,9,10)/b2-1-,5-3+

AuxInfo 1/1/N:1,2,3,4,5,6,7,9,8,10/E:(9,10)/F:1,2,3,4,5,6,7,9,10,8/rA:16nCCCCCCOOOOHHHHHH/rB:w1;;s3;s1w3;s2;d4;d6;s5;s6;s1;s2;s3;s4;s9;s10;/rC:;-.5,-.866,0;-1.5,.866,0;-2,1.7321,0;-.5,.866,0;0,-1.7321,0;-1.5,2.5981,0;1,-1.7321,0;0,1.7321,0;-.5,-2.5981,0;.5,0,0;-1,-.866,0;-1.75,.433,0;-2.5,1.7321,0;-.25,2.1651,0;-.25,-3.0311,0;

Duplicates ChEBI18301_t0;ChEBI67103_t0

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000018250-0000018499/ChEBI18301_t0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000018250-0000018499/ChEBI18301_t0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000018250-0000018499/ChEBI18301_t0.sdf

Formula	C₆H₆O₄
MW	142.11
InChIKey	NJOJKLHNRGFVOS-BGGKNDAXNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	16
Number_Heavy_Atoms	10
Number_Rings	0
Number_Bonds	15
Rotat_Bonds	5
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	4
HB_Donor	2
HB_Acceptor	4
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	-0.25
logP	0.268
PSA	74.6
MR	33.5516
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-129.10123
PM7_Total_Energy_ev	-1998.14486
PM7_Electronic_Energy_ev	-8474.0582
PM7_Dipole_Debye	3.28555
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.253
PM7_LUMO_Energy_ev	-1.438
PM7_COSMO_Area_square_ang	166.01
PM7_COSMO_Volue_cubic_ang	162.74
PM7_Electron_Affinity_ev	1.438
PM7_Ionization_Energy_ev	10.253
PM7_Energy_Gap_ev	8.815
PM7_Global_Hardness_ev	4.4075
PM7_Global_Softness_ev	0.22688598979013047
PM7_Chemical_Potential_ev	-5.8455
PM7_Electronigativity_ev	5.8455
PM7_Back_Donation_Energy_ev	-1.101875
PM7_Electrophilicity_ev	3.8763324163357913
OPENEYE_Name	(2~{Z},4~{E})-4-hydroxy-6-oxo-hexa-2,4-dienoic acid
SMILES	C(=CC(=O)O)C(=CC=O)O
Canonical_SMILES	O=C/C=C(C=C/C(=O)O)/O
InChI	1/C6H6O4/c7-4-3-5(8)1-2-6(9)10/h1-4,8H,(H,9,10)/f/h9H
InChI_3D	1S/C6H6O4/c7-4-3-5(8)1-2-6(9)10/h1-4,8H,(H,9,10)/b2-1-,5-3+
AuxInfo	1/1/N:1,2,3,4,5,6,7,9,8,10/E:(9,10)/F:1,2,3,4,5,6,7,9,10,8/rA:16nCCCCCCOOOOHHHHHH/rB:w1;;s3;s1w3;s2;d4;d6;s5;s6;s1;s2;s3;s4;s9;s10;/rC:;-.5,-.866,0;-1.5,.866,0;-2,1.7321,0;-.5,.866,0;0,-1.7321,0;-1.5,2.5981,0;1,-1.7321,0;0,1.7321,0;-.5,-2.5981,0;.5,0,0;-1,-.866,0;-1.75,.433,0;-2.5,1.7321,0;-.25,2.1651,0;-.25,-3.0311,0;
Duplicates	ChEBI18301_t0;ChEBI67103_t0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000018250-0000018499/ChEBI18301_t0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000018250-0000018499/ChEBI18301_t0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000018250-0000018499/ChEBI18301_t0.sdf