CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI26887 (7545)

Formula C₆H₂Cl₄O₄

MW 279.89

InChIKey OPEJMVTXTHBTBS-KZZMUEETNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 16

Number_Heavy_Atoms 14

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 2.23

logP 2.534

PSA 74.6

MR 52.7356

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -165.27908

PM7_Total_Energy_ev -3012.27202

PM7_Electronic_Energy_ev -14947.79559

PM7_Dipole_Debye 2.17275

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.653

PM7_LUMO_Energy_ev -1.84

PM7_COSMO_Area_square_ang 225.36

PM7_COSMO_Volue_cubic_ang 252.08

PM7_Electron_Affinity_ev 1.84

PM7_Ionization_Energy_ev 10.653

PM7_Energy_Gap_ev 8.813

PM7_Global_Hardness_ev 4.4065

PM7_Global_Softness_ev 0.22693747872461137

PM7_Chemical_Potential_ev -6.2465

PM7_Electronigativity_ev 6.2465

PM7_Back_Donation_Energy_ev -1.101625

PM7_Electrophilicity_ev 4.427409763985022

OPENEYE_Name (2~{Z},4~{Z})-2,3,4,5-tetrachlorohexa-2,4-dienedioic acid

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

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

InChI 1/C6H2Cl4O4/c7-1(3(9)5(11)12)2(8)4(10)6(13)14/h(H,11,12)(H,13,14)/f/h11,13H

InChI_3D 1S/C6H2Cl4O4/c7-1(3(9)5(11)12)2(8)4(10)6(13)14/h(H,11,12)(H,13,14)/b3-1-,4-2-

AuxInfo 1/1/N:1,2,3,4,5,6,11,12,13,14,7,9,8,10/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12,13,14)/gE:(1,2)/F:1,2,3,4,5,6,11,12,13,14,9,7,10,8/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,13)(12,14)/rA:16nCCCCCCOOOOClClClClHH/rB:s1;w1;w2;s3;s4;d5;d6;s5;s6;s1;s2;s3;s4;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;1,0,0;-1.5,-.866,0;-1.5,.866,0;1,-1.7321,0;-.25,3.0311,0;-.25,-3.8971,0;

Duplicates ChEBI26887;ChEBI38437;ChEBI38447

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000026750-0000026999/ChEBI26887.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000026750-0000026999/ChEBI26887.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000026750-0000026999/ChEBI26887.sdf

Formula	C₆H₂Cl₄O₄
MW	279.89
InChIKey	OPEJMVTXTHBTBS-KZZMUEETNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	16
Number_Heavy_Atoms	14
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	2.23
logP	2.534
PSA	74.6
MR	52.7356
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-165.27908
PM7_Total_Energy_ev	-3012.27202
PM7_Electronic_Energy_ev	-14947.79559
PM7_Dipole_Debye	2.17275
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.653
PM7_LUMO_Energy_ev	-1.84
PM7_COSMO_Area_square_ang	225.36
PM7_COSMO_Volue_cubic_ang	252.08
PM7_Electron_Affinity_ev	1.84
PM7_Ionization_Energy_ev	10.653
PM7_Energy_Gap_ev	8.813
PM7_Global_Hardness_ev	4.4065
PM7_Global_Softness_ev	0.22693747872461137
PM7_Chemical_Potential_ev	-6.2465
PM7_Electronigativity_ev	6.2465
PM7_Back_Donation_Energy_ev	-1.101625
PM7_Electrophilicity_ev	4.427409763985022
OPENEYE_Name	(2~{Z},4~{Z})-2,3,4,5-tetrachlorohexa-2,4-dienedioic acid
SMILES	C(=C(C(=O)O)Cl)(C(=C(C(=O)O)Cl)Cl)Cl
Canonical_SMILES	Cl/C(=C(/C(=O)O)Cl)/C(=C(C(=O)O)/Cl)/Cl
InChI	1/C6H2Cl4O4/c7-1(3(9)5(11)12)2(8)4(10)6(13)14/h(H,11,12)(H,13,14)/f/h11,13H
InChI_3D	1S/C6H2Cl4O4/c7-1(3(9)5(11)12)2(8)4(10)6(13)14/h(H,11,12)(H,13,14)/b3-1-,4-2-
AuxInfo	1/1/N:1,2,3,4,5,6,11,12,13,14,7,9,8,10/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12,13,14)/gE:(1,2)/F:1,2,3,4,5,6,11,12,13,14,9,7,10,8/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,13)(12,14)/rA:16nCCCCCCOOOOClClClClHH/rB:s1;w1;w2;s3;s4;d5;d6;s5;s6;s1;s2;s3;s4;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;1,0,0;-1.5,-.866,0;-1.5,.866,0;1,-1.7321,0;-.25,3.0311,0;-.25,-3.8971,0;
Duplicates	ChEBI26887;ChEBI38437;ChEBI38447
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000026750-0000026999/ChEBI26887.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000026750-0000026999/ChEBI26887.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000026750-0000026999/ChEBI26887.sdf