CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI11438 (4805)

Formula C₆H₂Cl₂O₄

MW 208.99

InChIKey FHXOPKKNGKBBKG-JUOAOSRJNA-L

Entry_Date 2023-11-01

Net_Charge -2

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 0

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 2.34

logP 1.401

PSA 74.6

MR 43.1436

ABS 0.56

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -181.54662

PM7_Total_Energy_ev -2480.0829

PM7_Electronic_Energy_ev -10518.70052

PM7_Dipole_Debye 2.85661

PM7_Point_Group C1

PM7_HOMO_Energy_ev -2.636

PM7_LUMO_Energy_ev 6.078

PM7_COSMO_Area_square_ang 200.65

PM7_COSMO_Volue_cubic_ang 203.87

PM7_Electron_Affinity_ev -6.078

PM7_Ionization_Energy_ev 2.636

PM7_Energy_Gap_ev 8.714

PM7_Global_Hardness_ev 4.357

PM7_Global_Softness_ev 0.22951572182694516

PM7_Chemical_Potential_ev 1.721

PM7_Electronigativity_ev -1.721

PM7_Back_Donation_Energy_ev -1.08925

PM7_Electrophilicity_ev 0.3398945375258205

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

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)/p-2/fC6H2Cl2O4/q-2

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:m/E:m/rA:14nCCCCCCO-O-OOClClHH/rB:;w1;s1w2;s2;s3;s5;s6;d5;d6;s3;s4;s1;s2;/rC:;0,1.7321,0;-.5,-.866,0;-.5,.866,0;-.5,2.5981,0;0,-1.7321,0;0,3.4641,0;-.5,-2.5981,0;-1.5,2.5981,0;1,-1.7321,0;-1.5,-.866,0;-1.5,.866,0;.5,0,0;.5,1.7321,0;

Duplicates ChEBI11438;ChEBI38412

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000011250-0000011499/ChEBI11438.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000011250-0000011499/ChEBI11438.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000011250-0000011499/ChEBI11438.sdf

Formula	C₆H₂Cl₂O₄
MW	208.99
InChIKey	FHXOPKKNGKBBKG-JUOAOSRJNA-L
Entry_Date	2023-11-01
Net_Charge	-2
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	0
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	2.34
logP	1.401
PSA	74.6
MR	43.1436
ABS	0.56
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-181.54662
PM7_Total_Energy_ev	-2480.0829
PM7_Electronic_Energy_ev	-10518.70052
PM7_Dipole_Debye	2.85661
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-2.636
PM7_LUMO_Energy_ev	6.078
PM7_COSMO_Area_square_ang	200.65
PM7_COSMO_Volue_cubic_ang	203.87
PM7_Electron_Affinity_ev	-6.078
PM7_Ionization_Energy_ev	2.636
PM7_Energy_Gap_ev	8.714
PM7_Global_Hardness_ev	4.357
PM7_Global_Softness_ev	0.22951572182694516
PM7_Chemical_Potential_ev	1.721
PM7_Electronigativity_ev	-1.721
PM7_Back_Donation_Energy_ev	-1.08925
PM7_Electrophilicity_ev	0.3398945375258205
OPENEYE_Name	(2~{E},4~{E})-2,4-dichlorohexa-2,4-dienedioate
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)/p-2/fC6H2Cl2O4/q-2
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:m/E:m/rA:14nCCCCCCO-O-OOClClHH/rB:;w1;s1w2;s2;s3;s5;s6;d5;d6;s3;s4;s1;s2;/rC:;0,1.7321,0;-.5,-.866,0;-.5,.866,0;-.5,2.5981,0;0,-1.7321,0;0,3.4641,0;-.5,-2.5981,0;-1.5,2.5981,0;1,-1.7321,0;-1.5,-.866,0;-1.5,.866,0;.5,0,0;.5,1.7321,0;
Duplicates	ChEBI11438;ChEBI38412
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000011250-0000011499/ChEBI11438.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000011250-0000011499/ChEBI11438.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000011250-0000011499/ChEBI11438.sdf