CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI3639 (1412)

Formula C₈Cl₄N₂

MW 265.91

InChIKey CRQQGFGUEAVUIL-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 14

Number_Heavy_Atoms 14

Number_Rings 1

Number_Bonds 14

Rotat_Bonds 0

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 2

HB_Donor 0

HB_Acceptor 2

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 2

Lipinski_Violations 0

XLogP3 0

XLogP 3.96

logP 4.04356

PSA 47.58

MR 55.912

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 66.27689

PM7_Total_Energy_ev -2420.90414

PM7_Electronic_Energy_ev -11828.08246

PM7_Dipole_Debye 2.33275

PM7_Point_Group C2v

PM7_HOMO_Energy_ev -10.733

PM7_LUMO_Energy_ev -2.432

PM7_COSMO_Area_square_ang 231.61

PM7_COSMO_Volue_cubic_ang 249.33

PM7_Electron_Affinity_ev 2.432

PM7_Ionization_Energy_ev 10.733

PM7_Energy_Gap_ev 8.301

PM7_Global_Hardness_ev 4.1505

PM7_Global_Softness_ev 0.24093482712926154

PM7_Chemical_Potential_ev -6.5825

PM7_Electronigativity_ev 6.5825

PM7_Back_Donation_Energy_ev -1.037625

PM7_Electrophilicity_ev 5.219769455487291

OPENEYE_Name 2,4,5,6-tetrachlorobenzene-1,3-dicarbonitrile

SMILES C(#N)c1c(c(c(c(c1Cl)Cl)Cl)C#N)Cl

Canonical_SMILES N#Cc1c(Cl)c(C#N)c(c(c1Cl)Cl)Cl

InChI 1/C8Cl4N2/c9-5-3(1-13)6(10)8(12)7(11)4(5)2-14

InChI_3D 1S/C8Cl4N2/c9-5-3(1-13)6(10)8(12)7(11)4(5)2-14

AuxInfo 1/0/N:1,2,3,4,5,6,7,8,11,12,13,14,9,10/E:(1,2)(3,4)(6,7)(10,11)(13,14)/rA:14nCCCCCCCCNNClClClCl/rB:;s1;s2;d3s4;s3;d4;d6s7;t1;t2;s5;s6;s7;s8;/rC:-1.7328,-.0038,0;1.7328,-.0038,0;-.8675,.4975,0;.8675,.4975,0;;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;-2.5981,-.505,0;2.5981,-.505,0;0,-1,0;-1.735,2.0001,0;1.735,2.0001,0;0,3.0104,0;

Duplicates ChEBI3639

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003500-0000003749/ChEBI3639.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003500-0000003749/ChEBI3639.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003500-0000003749/ChEBI3639.sdf

Formula	C₈Cl₄N₂
MW	265.91
InChIKey	CRQQGFGUEAVUIL-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	14
Number_Heavy_Atoms	14
Number_Rings	1
Number_Bonds	14
Rotat_Bonds	0
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	2
HB_Donor	0
HB_Acceptor	2
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	2
Lipinski_Violations	0
XLogP3	0
XLogP	3.96
logP	4.04356
PSA	47.58
MR	55.912
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	66.27689
PM7_Total_Energy_ev	-2420.90414
PM7_Electronic_Energy_ev	-11828.08246
PM7_Dipole_Debye	2.33275
PM7_Point_Group	C2v
PM7_HOMO_Energy_ev	-10.733
PM7_LUMO_Energy_ev	-2.432
PM7_COSMO_Area_square_ang	231.61
PM7_COSMO_Volue_cubic_ang	249.33
PM7_Electron_Affinity_ev	2.432
PM7_Ionization_Energy_ev	10.733
PM7_Energy_Gap_ev	8.301
PM7_Global_Hardness_ev	4.1505
PM7_Global_Softness_ev	0.24093482712926154
PM7_Chemical_Potential_ev	-6.5825
PM7_Electronigativity_ev	6.5825
PM7_Back_Donation_Energy_ev	-1.037625
PM7_Electrophilicity_ev	5.219769455487291
OPENEYE_Name	2,4,5,6-tetrachlorobenzene-1,3-dicarbonitrile
SMILES	C(#N)c1c(c(c(c(c1Cl)Cl)Cl)C#N)Cl
Canonical_SMILES	N#Cc1c(Cl)c(C#N)c(c(c1Cl)Cl)Cl
InChI	1/C8Cl4N2/c9-5-3(1-13)6(10)8(12)7(11)4(5)2-14
InChI_3D	1S/C8Cl4N2/c9-5-3(1-13)6(10)8(12)7(11)4(5)2-14
AuxInfo	1/0/N:1,2,3,4,5,6,7,8,11,12,13,14,9,10/E:(1,2)(3,4)(6,7)(10,11)(13,14)/rA:14nCCCCCCCCNNClClClCl/rB:;s1;s2;d3s4;s3;d4;d6s7;t1;t2;s5;s6;s7;s8;/rC:-1.7328,-.0038,0;1.7328,-.0038,0;-.8675,.4975,0;.8675,.4975,0;;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;-2.5981,-.505,0;2.5981,-.505,0;0,-1,0;-1.735,2.0001,0;1.735,2.0001,0;0,3.0104,0;
Duplicates	ChEBI3639
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003500-0000003749/ChEBI3639.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003500-0000003749/ChEBI3639.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003500-0000003749/ChEBI3639.sdf