CompChem-Database: compound details

CompChem-Database: details for selected entry

DB15684 (12590)

Formula C₈Cl₂N₂O₂

MW 227.01

InChIKey HZNVUJQVZSTENZ-UHFFFAOYNA-N

Entry_Date 2023-09-01

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 4

HB_Donor 0

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 0.86

logP 1.17116

PSA 81.72

MR 46.998

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 39.25707

PM7_Total_Energy_ev -2476.14494

PM7_Electronic_Energy_ev -11751.58778

PM7_Dipole_Debye 3.28803

PM7_Point_Group C2v

PM7_HOMO_Energy_ev -11.072

PM7_LUMO_Energy_ev -3.504

PM7_COSMO_Area_square_ang 212.86

PM7_COSMO_Volue_cubic_ang 222.37

PM7_Electron_Affinity_ev 3.504

PM7_Ionization_Energy_ev 11.072

PM7_Energy_Gap_ev 7.568

PM7_Global_Hardness_ev 3.784

PM7_Global_Softness_ev 0.2642706131078224

PM7_Chemical_Potential_ev -7.288

PM7_Electronigativity_ev 7.288

PM7_Back_Donation_Energy_ev -0.946

PM7_Electrophilicity_ev 7.0183594080338265

OPENEYE_Name 4,5-dichloro-3,6-dioxo-cyclohexa-1,4-diene-1,2-dicarbonitrile

SMILES C(#N)C1=C(C(=O)C(=C(C1=O)Cl)Cl)C#N

Canonical_SMILES N#CC1=C(C#N)C(=O)C(=C(C1=O)Cl)Cl

InChI 1/C8Cl2N2O2/c9-5-6(10)8(14)4(2-12)3(1-11)7(5)13

InChI_3D 1S/C8Cl2N2O2/c9-5-6(10)8(14)4(2-12)3(1-11)7(5)13

AuxInfo 1/0/N:1,2,3,4,5,6,7,8,13,14,9,10,11,12/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)/rA:14nCCCCCCCCNNOOClCl/rB:;s1;s2d3;;d5;s3s5;s4s6;t1;t2;d7;d8;s5;s6;/rC:-1.7328,-.0038,0;-1.735,2.0001,0;-.8675,.4975,0;-.8675,1.5027,0;.8675,.4975,0;.8675,1.5027,0;;0,2.0104,0;-2.5981,-.505,0;-2.6025,2.4976,0;0,-1,0;0,3.0104,0;1.7328,-.0038,0;1.735,2.0001,0;

Duplicates DB15684

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000015500-0000015749/DB15684.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000015500-0000015749/DB15684.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000015500-0000015749/DB15684.sdf

Formula	C₈Cl₂N₂O₂
MW	227.01
InChIKey	HZNVUJQVZSTENZ-UHFFFAOYNA-N
Entry_Date	2023-09-01
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	4
HB_Donor	0
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	0.86
logP	1.17116
PSA	81.72
MR	46.998
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	39.25707
PM7_Total_Energy_ev	-2476.14494
PM7_Electronic_Energy_ev	-11751.58778
PM7_Dipole_Debye	3.28803
PM7_Point_Group	C2v
PM7_HOMO_Energy_ev	-11.072
PM7_LUMO_Energy_ev	-3.504
PM7_COSMO_Area_square_ang	212.86
PM7_COSMO_Volue_cubic_ang	222.37
PM7_Electron_Affinity_ev	3.504
PM7_Ionization_Energy_ev	11.072
PM7_Energy_Gap_ev	7.568
PM7_Global_Hardness_ev	3.784
PM7_Global_Softness_ev	0.2642706131078224
PM7_Chemical_Potential_ev	-7.288
PM7_Electronigativity_ev	7.288
PM7_Back_Donation_Energy_ev	-0.946
PM7_Electrophilicity_ev	7.0183594080338265
OPENEYE_Name	4,5-dichloro-3,6-dioxo-cyclohexa-1,4-diene-1,2-dicarbonitrile
SMILES	C(#N)C1=C(C(=O)C(=C(C1=O)Cl)Cl)C#N
Canonical_SMILES	N#CC1=C(C#N)C(=O)C(=C(C1=O)Cl)Cl
InChI	1/C8Cl2N2O2/c9-5-6(10)8(14)4(2-12)3(1-11)7(5)13
InChI_3D	1S/C8Cl2N2O2/c9-5-6(10)8(14)4(2-12)3(1-11)7(5)13
AuxInfo	1/0/N:1,2,3,4,5,6,7,8,13,14,9,10,11,12/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)/rA:14nCCCCCCCCNNOOClCl/rB:;s1;s2d3;;d5;s3s5;s4s6;t1;t2;d7;d8;s5;s6;/rC:-1.7328,-.0038,0;-1.735,2.0001,0;-.8675,.4975,0;-.8675,1.5027,0;.8675,.4975,0;.8675,1.5027,0;;0,2.0104,0;-2.5981,-.505,0;-2.6025,2.4976,0;0,-1,0;0,3.0104,0;1.7328,-.0038,0;1.735,2.0001,0;
Duplicates	DB15684
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000015500-0000015749/DB15684.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000015500-0000015749/DB15684.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000015500-0000015749/DB15684.sdf