CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI19375 (7130)

Formula C₆H₂Cl₂O₄

MW 208.99

InChIKey HECLTTZJJYETPR-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 2

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 -183.4286

PM7_Total_Energy_ev -2480.16951

PM7_Electronic_Energy_ev -10414.16062

PM7_Dipole_Debye 0.78135

PM7_Point_Group C2

PM7_HOMO_Energy_ev -2.667

PM7_LUMO_Energy_ev 6.183

PM7_COSMO_Area_square_ang 206.34

PM7_COSMO_Volue_cubic_ang 205.38

PM7_Electron_Affinity_ev -6.183

PM7_Ionization_Energy_ev 2.667

PM7_Energy_Gap_ev 8.85

PM7_Global_Hardness_ev 4.425

PM7_Global_Softness_ev 0.22598870056497175

PM7_Chemical_Potential_ev 1.758

PM7_Electronigativity_ev -1.758

PM7_Back_Donation_Energy_ev -1.10625

PM7_Electrophilicity_ev 0.34921627118644066

OPENEYE_Name (2~{E},4~{E})-2,5-dichlorohexa-2,4-dienedioate

SMILES C(=C(C(=O)[O-])Cl)C=C(C(=O)[O-])Cl

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

InChI 1/C6H4Cl2O4/c7-3(5(9)10)1-2-4(8)6(11)12/h1-2H,(H,9,10)(H,11,12)/p-2/fC6H2Cl2O4/q-2

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

AuxInfo 1/1/N:1,2,3,4,5,6,11,12,7,9,8,10/E:(1,2)(3,4)(5,6)(7,8)(9,10,11,12)/gE:(1,2)/F:m/E:m/rA:14nCCCCCCO-O-OOClClHH/rB:s1;w1;w2;s3;s4;s5;s6;d5;d6;s3;s4;s1;s2;/rC:;-.5,-.866,0;-.5,.866,0;0,-1.7321,0;0,1.7321,0;-.5,-2.5981,0;-.5,2.5981,0;0,-3.4641,0;1,1.7321,0;-1.5,-2.5981,0;-1.5,.866,0;1,-1.7321,0;.5,0,0;-1,-.866,0;

Duplicates ChEBI19375;ChEBI38425

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000019250-0000019499/ChEBI19375.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000019250-0000019499/ChEBI19375.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000019250-0000019499/ChEBI19375.sdf

Formula	C₆H₂Cl₂O₄
MW	208.99
InChIKey	HECLTTZJJYETPR-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	2
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	-183.4286
PM7_Total_Energy_ev	-2480.16951
PM7_Electronic_Energy_ev	-10414.16062
PM7_Dipole_Debye	0.78135
PM7_Point_Group	C2
PM7_HOMO_Energy_ev	-2.667
PM7_LUMO_Energy_ev	6.183
PM7_COSMO_Area_square_ang	206.34
PM7_COSMO_Volue_cubic_ang	205.38
PM7_Electron_Affinity_ev	-6.183
PM7_Ionization_Energy_ev	2.667
PM7_Energy_Gap_ev	8.85
PM7_Global_Hardness_ev	4.425
PM7_Global_Softness_ev	0.22598870056497175
PM7_Chemical_Potential_ev	1.758
PM7_Electronigativity_ev	-1.758
PM7_Back_Donation_Energy_ev	-1.10625
PM7_Electrophilicity_ev	0.34921627118644066
OPENEYE_Name	(2~{E},4~{E})-2,5-dichlorohexa-2,4-dienedioate
SMILES	C(=C(C(=O)[O-])Cl)C=C(C(=O)[O-])Cl
Canonical_SMILES	Cl/C(=C/C=C(C(=O)O)/Cl)/C(=O)O
InChI	1/C6H4Cl2O4/c7-3(5(9)10)1-2-4(8)6(11)12/h1-2H,(H,9,10)(H,11,12)/p-2/fC6H2Cl2O4/q-2
InChI_3D	1S/C6H4Cl2O4/c7-3(5(9)10)1-2-4(8)6(11)12/h1-2H,(H,9,10)(H,11,12)/b3-1+,4-2+
AuxInfo	1/1/N:1,2,3,4,5,6,11,12,7,9,8,10/E:(1,2)(3,4)(5,6)(7,8)(9,10,11,12)/gE:(1,2)/F:m/E:m/rA:14nCCCCCCO-O-OOClClHH/rB:s1;w1;w2;s3;s4;s5;s6;d5;d6;s3;s4;s1;s2;/rC:;-.5,-.866,0;-.5,.866,0;0,-1.7321,0;0,1.7321,0;-.5,-2.5981,0;-.5,2.5981,0;0,-3.4641,0;1,1.7321,0;-1.5,-2.5981,0;-1.5,.866,0;1,-1.7321,0;.5,0,0;-1,-.866,0;
Duplicates	ChEBI19375;ChEBI38425
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000019250-0000019499/ChEBI19375.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000019250-0000019499/ChEBI19375.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000019250-0000019499/ChEBI19375.sdf