CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI17365 (6335)

Formula C₆H₄Cl₂O₄

MW 211

InChIKey FHXOPKKNGKBBKG-FLKJISBTNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 16

Number_Heavy_Atoms 12

Number_Rings 0

Number_Bonds 15

Rotat_Bonds 5

Unbranched_Chain 1

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 0.92

logP 1.401

PSA 74.6

MR 43.1436

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -155.72516

PM7_Total_Energy_ev -2505.57963

PM7_Electronic_Energy_ev -11523.64521

PM7_Dipole_Debye 2.60826

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.704

PM7_LUMO_Energy_ev -1.687

PM7_COSMO_Area_square_ang 198.27

PM7_COSMO_Volue_cubic_ang 207.69

PM7_Electron_Affinity_ev 1.687

PM7_Ionization_Energy_ev 10.704

PM7_Energy_Gap_ev 9.017

PM7_Global_Hardness_ev 4.5085

PM7_Global_Softness_ev 0.22180326050792948

PM7_Chemical_Potential_ev -6.1955

PM7_Electronigativity_ev 6.1955

PM7_Back_Donation_Energy_ev -1.127125

PM7_Electrophilicity_ev 4.256872601752246

OPENEYE_Name (2~{E},4~{E})-2,4-dichlorohexa-2,4-dienedioic acid

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

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

InChI 1/C6H4Cl2O4/c7-3(2-5(9)10)1-4(8)6(11)12/h1-2H,(H,9,10)(H,11,12)/f/h9,11H

InChI_3D 1S/C6H4Cl2O4/c7-3(2-5(9)10)1-4(8)6(11)12/h1-2H,(H,9,10)(H,11,12)/b3-2+,4-1+

AuxInfo 1/1/N:1,2,4,3,5,6,12,11,7,9,8,10/E:(9,10)(11,12)/F:1,2,4,3,5,6,12,11,9,7,10,8/rA:16nCCCCCCOOOOClClHHHH/rB:;w1;s1w2;s2;s3;d5;d6;s5;s6;s3;s4;s1;s2;s9;s10;/rC:;0,1.7321,0;-.5,-.866,0;-.5,.866,0;-.5,2.5981,0;0,-1.7321,0;-1.5,2.5981,0;1,-1.7321,0;0,3.4641,0;-.5,-2.5981,0;-1.5,-.866,0;-1.5,.866,0;.5,0,0;.5,1.7321,0;-.25,3.8971,0;-.25,-3.0311,0;

Duplicates ChEBI17365;ChEBI38409;ChEBI38410

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000017250-0000017499/ChEBI17365.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000017250-0000017499/ChEBI17365.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000017250-0000017499/ChEBI17365.sdf

Formula	C₆H₄Cl₂O₄
MW	211
InChIKey	FHXOPKKNGKBBKG-FLKJISBTNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	16
Number_Heavy_Atoms	12
Number_Rings	0
Number_Bonds	15
Rotat_Bonds	5
Unbranched_Chain	1
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	0.92
logP	1.401
PSA	74.6
MR	43.1436
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-155.72516
PM7_Total_Energy_ev	-2505.57963
PM7_Electronic_Energy_ev	-11523.64521
PM7_Dipole_Debye	2.60826
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.704
PM7_LUMO_Energy_ev	-1.687
PM7_COSMO_Area_square_ang	198.27
PM7_COSMO_Volue_cubic_ang	207.69
PM7_Electron_Affinity_ev	1.687
PM7_Ionization_Energy_ev	10.704
PM7_Energy_Gap_ev	9.017
PM7_Global_Hardness_ev	4.5085
PM7_Global_Softness_ev	0.22180326050792948
PM7_Chemical_Potential_ev	-6.1955
PM7_Electronigativity_ev	6.1955
PM7_Back_Donation_Energy_ev	-1.127125
PM7_Electrophilicity_ev	4.256872601752246
OPENEYE_Name	(2~{E},4~{E})-2,4-dichlorohexa-2,4-dienedioic acid
SMILES	C(=C(C(=O)O)Cl)C(=CC(=O)O)Cl
Canonical_SMILES	OC(=O)/C=C(C=C(/C(=O)O)Cl)/Cl
InChI	1/C6H4Cl2O4/c7-3(2-5(9)10)1-4(8)6(11)12/h1-2H,(H,9,10)(H,11,12)/f/h9,11H
InChI_3D	1S/C6H4Cl2O4/c7-3(2-5(9)10)1-4(8)6(11)12/h1-2H,(H,9,10)(H,11,12)/b3-2+,4-1+
AuxInfo	1/1/N:1,2,4,3,5,6,12,11,7,9,8,10/E:(9,10)(11,12)/F:1,2,4,3,5,6,12,11,9,7,10,8/rA:16nCCCCCCOOOOClClHHHH/rB:;w1;s1w2;s2;s3;d5;d6;s5;s6;s3;s4;s1;s2;s9;s10;/rC:;0,1.7321,0;-.5,-.866,0;-.5,.866,0;-.5,2.5981,0;0,-1.7321,0;-1.5,2.5981,0;1,-1.7321,0;0,3.4641,0;-.5,-2.5981,0;-1.5,-.866,0;-1.5,.866,0;.5,0,0;.5,1.7321,0;-.25,3.8971,0;-.25,-3.0311,0;
Duplicates	ChEBI17365;ChEBI38409;ChEBI38410
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000017250-0000017499/ChEBI17365.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000017250-0000017499/ChEBI17365.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000017250-0000017499/ChEBI17365.sdf