CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI38441 (12328)

Formula C₆Cl₄O₄

MW 277.88

InChIKey OPEJMVTXTHBTBS-ACHOPYJINA-L

Entry_Date 2023-11-01

Net_Charge -2

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 0

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 3.66

logP 2.534

PSA 74.6

MR 52.7356

ABS 0.56

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -197.74234

PM7_Total_Energy_ev -2987.05595

PM7_Electronic_Energy_ev -14036.49689

PM7_Dipole_Debye 6.33201

PM7_Point_Group C2

PM7_HOMO_Energy_ev -2.884

PM7_LUMO_Energy_ev 5.813

PM7_COSMO_Area_square_ang 225.84

PM7_COSMO_Volue_cubic_ang 250.44

PM7_Electron_Affinity_ev -5.813

PM7_Ionization_Energy_ev 2.884

PM7_Energy_Gap_ev 8.697

PM7_Global_Hardness_ev 4.3485

PM7_Global_Softness_ev 0.22996435552489364

PM7_Chemical_Potential_ev 1.4645

PM7_Electronigativity_ev -1.4645

PM7_Back_Donation_Energy_ev -1.087125

PM7_Electrophilicity_ev 0.2466092043233299

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

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)/p-2/fC6Cl4O4/q-2

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:m/E:m/rA:14nCCCCCCO-O-OOClClClCl/rB:s1;w1;w2;s3;s4;s5;s6;d5;d6;s1;s2;s3;s4;/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;1,0,0;-1.5,-.866,0;-1.5,.866,0;1,-1.7321,0;

Duplicates ChEBI38441;ChEBI38442

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000038250-0000038499/ChEBI38441.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000038250-0000038499/ChEBI38441.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000038250-0000038499/ChEBI38441.sdf

Formula	C₆Cl₄O₄
MW	277.88
InChIKey	OPEJMVTXTHBTBS-ACHOPYJINA-L
Entry_Date	2023-11-01
Net_Charge	-2
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	0
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	3.66
logP	2.534
PSA	74.6
MR	52.7356
ABS	0.56
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-197.74234
PM7_Total_Energy_ev	-2987.05595
PM7_Electronic_Energy_ev	-14036.49689
PM7_Dipole_Debye	6.33201
PM7_Point_Group	C2
PM7_HOMO_Energy_ev	-2.884
PM7_LUMO_Energy_ev	5.813
PM7_COSMO_Area_square_ang	225.84
PM7_COSMO_Volue_cubic_ang	250.44
PM7_Electron_Affinity_ev	-5.813
PM7_Ionization_Energy_ev	2.884
PM7_Energy_Gap_ev	8.697
PM7_Global_Hardness_ev	4.3485
PM7_Global_Softness_ev	0.22996435552489364
PM7_Chemical_Potential_ev	1.4645
PM7_Electronigativity_ev	-1.4645
PM7_Back_Donation_Energy_ev	-1.087125
PM7_Electrophilicity_ev	0.2466092043233299
OPENEYE_Name	(2~{Z},4~{Z})-2,3,4,5-tetrachlorohexa-2,4-dienedioate
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)/p-2/fC6Cl4O4/q-2
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:m/E:m/rA:14nCCCCCCO-O-OOClClClCl/rB:s1;w1;w2;s3;s4;s5;s6;d5;d6;s1;s2;s3;s4;/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;1,0,0;-1.5,-.866,0;-1.5,.866,0;1,-1.7321,0;
Duplicates	ChEBI38441;ChEBI38442
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000038250-0000038499/ChEBI38441.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000038250-0000038499/ChEBI38441.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000038250-0000038499/ChEBI38441.sdf