CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI17419 (6365)

Formula C₆H₆O₅

MW 158.11

InChIKey DLKZGMNZEDNHKO-PSPNOWEWNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 17

Number_Heavy_Atoms 11

Number_Rings 0

Number_Bonds 16

Rotat_Bonds 6

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 5

HB_Donor 3

HB_Acceptor 5

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP -0.91

logP 0.1537

PSA 94.83

MR 35.1234

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -189.76836

PM7_Total_Energy_ev -2294.28868

PM7_Electronic_Energy_ev -9978.53027

PM7_Dipole_Debye 1.16706

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.456

PM7_LUMO_Energy_ev -1.302

PM7_COSMO_Area_square_ang 176.53

PM7_COSMO_Volue_cubic_ang 172.98

PM7_Electron_Affinity_ev 1.302

PM7_Ionization_Energy_ev 10.456

PM7_Energy_Gap_ev 9.154

PM7_Global_Hardness_ev 4.577

PM7_Global_Softness_ev 0.2184837229626393

PM7_Chemical_Potential_ev -5.879

PM7_Electronigativity_ev 5.879

PM7_Back_Donation_Energy_ev -1.14425

PM7_Electrophilicity_ev 3.775687240550579

OPENEYE_Name (2~{E},4~{Z})-3-hydroxyhexa-2,4-dienedioic acid

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

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

InChI 1/C6H6O5/c7-4(3-6(10)11)1-2-5(8)9/h1-3,7H,(H,8,9)(H,10,11)/f/h8,10H

InChI_3D 1S/C6H6O5/c7-4(3-6(10)11)1-2-5(8)9/h1-3,7H,(H,8,9)(H,10,11)/b2-1-,4-3+

AuxInfo 1/1/N:1,2,3,4,5,6,9,7,10,8,11/E:(8,9)(10,11)/F:1,2,3,4,5,6,9,10,7,11,8/rA:17nCCCCCCOOOOOHHHHHH/rB:w1;;s1w3;s2;s3;d5;d6;s4;s5;s6;s1;s2;s3;s9;s10;s11;/rC:;-.5,-.866,0;0,1.7321,0;-.5,.866,0;0,-1.7321,0;1,1.7321,0;1,-1.7321,0;1.5,.866,0;-1.5,.866,0;-.5,-2.5981,0;1.5,2.5981,0;.5,0,0;-1,-.866,0;-.25,2.1651,0;-1.75,1.299,0;-.25,-3.0311,0;2,2.5981,0;

Duplicates ChEBI17419

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000017250-0000017499/ChEBI17419.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000017250-0000017499/ChEBI17419.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000017250-0000017499/ChEBI17419.sdf

Formula	C₆H₆O₅
MW	158.11
InChIKey	DLKZGMNZEDNHKO-PSPNOWEWNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	17
Number_Heavy_Atoms	11
Number_Rings	0
Number_Bonds	16
Rotat_Bonds	6
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	5
HB_Donor	3
HB_Acceptor	5
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	-0.91
logP	0.1537
PSA	94.83
MR	35.1234
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-189.76836
PM7_Total_Energy_ev	-2294.28868
PM7_Electronic_Energy_ev	-9978.53027
PM7_Dipole_Debye	1.16706
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.456
PM7_LUMO_Energy_ev	-1.302
PM7_COSMO_Area_square_ang	176.53
PM7_COSMO_Volue_cubic_ang	172.98
PM7_Electron_Affinity_ev	1.302
PM7_Ionization_Energy_ev	10.456
PM7_Energy_Gap_ev	9.154
PM7_Global_Hardness_ev	4.577
PM7_Global_Softness_ev	0.2184837229626393
PM7_Chemical_Potential_ev	-5.879
PM7_Electronigativity_ev	5.879
PM7_Back_Donation_Energy_ev	-1.14425
PM7_Electrophilicity_ev	3.775687240550579
OPENEYE_Name	(2~{E},4~{Z})-3-hydroxyhexa-2,4-dienedioic acid
SMILES	C(=CC(=O)O)C(=CC(=O)O)O
Canonical_SMILES	OC(=O)/C=CC(=C/C(=O)O)O
InChI	1/C6H6O5/c7-4(3-6(10)11)1-2-5(8)9/h1-3,7H,(H,8,9)(H,10,11)/f/h8,10H
InChI_3D	1S/C6H6O5/c7-4(3-6(10)11)1-2-5(8)9/h1-3,7H,(H,8,9)(H,10,11)/b2-1-,4-3+
AuxInfo	1/1/N:1,2,3,4,5,6,9,7,10,8,11/E:(8,9)(10,11)/F:1,2,3,4,5,6,9,10,7,11,8/rA:17nCCCCCCOOOOOHHHHHH/rB:w1;;s1w3;s2;s3;d5;d6;s4;s5;s6;s1;s2;s3;s9;s10;s11;/rC:;-.5,-.866,0;0,1.7321,0;-.5,.866,0;0,-1.7321,0;1,1.7321,0;1,-1.7321,0;1.5,.866,0;-1.5,.866,0;-.5,-2.5981,0;1.5,2.5981,0;.5,0,0;-1,-.866,0;-.25,2.1651,0;-1.75,1.299,0;-.25,-3.0311,0;2,2.5981,0;
Duplicates	ChEBI17419
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000017250-0000017499/ChEBI17419.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000017250-0000017499/ChEBI17419.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000017250-0000017499/ChEBI17419.sdf