CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI28558 (8278)

Formula C₆H₄Cl₂O₄

MW 211

InChIKey HECLTTZJJYETPR-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 2

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 -153.30988

PM7_Total_Energy_ev -2505.50771

PM7_Electronic_Energy_ev -11001.88503

PM7_Dipole_Debye 0.00351

PM7_Point_Group C2h

PM7_HOMO_Energy_ev -10.253

PM7_LUMO_Energy_ev -2.139

PM7_COSMO_Area_square_ang 205.59

PM7_COSMO_Volue_cubic_ang 204.2

PM7_Electron_Affinity_ev 2.139

PM7_Ionization_Energy_ev 10.253

PM7_Energy_Gap_ev 8.114

PM7_Global_Hardness_ev 4.057

PM7_Global_Softness_ev 0.24648755237860487

PM7_Chemical_Potential_ev -6.196

PM7_Electronigativity_ev 6.196

PM7_Back_Donation_Energy_ev -1.01425

PM7_Electrophilicity_ev 4.731379837318215

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

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)/f/h9,11H

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:1,2,3,4,5,6,11,12,9,7,10,8/E:(1,2)(3,4)(5,6)(7,8)(9,11)(10,12)/rA:16nCCCCCCOOOOClClHHHH/rB:s1;w1;w2;s3;s4;d5;d6;s5;s6;s3;s4;s1;s2;s9;s10;/rC:;-.5,-.866,0;-.5,.866,0;0,-1.7321,0;0,1.7321,0;-.5,-2.5981,0;1,1.7321,0;-1.5,-2.5981,0;-.5,2.5981,0;0,-3.4641,0;-1.5,.866,0;1,-1.7321,0;.5,0,0;-1,-.866,0;-.25,3.0311,0;-.25,-3.8971,0;

Duplicates ChEBI28558;ChEBI38421;ChEBI38423

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000028500-0000028749/ChEBI28558.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000028500-0000028749/ChEBI28558.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000028500-0000028749/ChEBI28558.sdf

Formula	C₆H₄Cl₂O₄
MW	211
InChIKey	HECLTTZJJYETPR-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	2
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	-153.30988
PM7_Total_Energy_ev	-2505.50771
PM7_Electronic_Energy_ev	-11001.88503
PM7_Dipole_Debye	0.00351
PM7_Point_Group	C2h
PM7_HOMO_Energy_ev	-10.253
PM7_LUMO_Energy_ev	-2.139
PM7_COSMO_Area_square_ang	205.59
PM7_COSMO_Volue_cubic_ang	204.2
PM7_Electron_Affinity_ev	2.139
PM7_Ionization_Energy_ev	10.253
PM7_Energy_Gap_ev	8.114
PM7_Global_Hardness_ev	4.057
PM7_Global_Softness_ev	0.24648755237860487
PM7_Chemical_Potential_ev	-6.196
PM7_Electronigativity_ev	6.196
PM7_Back_Donation_Energy_ev	-1.01425
PM7_Electrophilicity_ev	4.731379837318215
OPENEYE_Name	(2~{E},4~{E})-2,5-dichlorohexa-2,4-dienedioic acid
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)/f/h9,11H
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:1,2,3,4,5,6,11,12,9,7,10,8/E:(1,2)(3,4)(5,6)(7,8)(9,11)(10,12)/rA:16nCCCCCCOOOOClClHHHH/rB:s1;w1;w2;s3;s4;d5;d6;s5;s6;s3;s4;s1;s2;s9;s10;/rC:;-.5,-.866,0;-.5,.866,0;0,-1.7321,0;0,1.7321,0;-.5,-2.5981,0;1,1.7321,0;-1.5,-2.5981,0;-.5,2.5981,0;0,-3.4641,0;-1.5,.866,0;1,-1.7321,0;.5,0,0;-1,-.866,0;-.25,3.0311,0;-.25,-3.8971,0;
Duplicates	ChEBI28558;ChEBI38421;ChEBI38423
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000028500-0000028749/ChEBI28558.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000028500-0000028749/ChEBI28558.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000028500-0000028749/ChEBI28558.sdf