CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI38218 (12280)

Formula C₈H₄N₂

MW 128.13

InChIKey LAQPNDIUHRHNCV-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 14

Number_Heavy_Atoms 10

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 1.49

logP 1.42996

PSA 47.58

MR 35.872

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 86.56846

PM7_Total_Energy_ev -1407.46032

PM7_Electronic_Energy_ev -6144.4016

PM7_Dipole_Debye 4.03694

PM7_Point_Group C2v

PM7_HOMO_Energy_ev -10.828

PM7_LUMO_Energy_ev -1.465

PM7_COSMO_Area_square_ang 169.09

PM7_COSMO_Volue_cubic_ang 162.37

PM7_Electron_Affinity_ev 1.465

PM7_Ionization_Energy_ev 10.828

PM7_Energy_Gap_ev 9.363

PM7_Global_Hardness_ev 4.6815

PM7_Global_Softness_ev 0.21360674997329915

PM7_Chemical_Potential_ev -6.1465

PM7_Electronigativity_ev 6.1465

PM7_Back_Donation_Energy_ev -1.170375

PM7_Electrophilicity_ev 4.034974073480722

OPENEYE_Name benzene-1,3-dicarbonitrile

SMILES C(#N)c1cccc(c1)C#N

Canonical_SMILES N#Cc1cccc(c1)C#N

InChI 1/C8H4N2/c9-5-7-2-1-3-8(4-7)6-10/h1-4H

InChI_3D 1S/C8H4N2/c9-5-7-2-1-3-8(4-7)6-10/h1-4H

AuxInfo 1/0/N:3,4,5,6,1,2,7,8,9,10/E:(2,3)(5,6)(7,8)(9,10)/rA:14nCCCCCCCCNNHHHH/rB:;;d3;s3;;s1s4d6;s2d5s6;t1;t2;s3;s4;s5;s6;/rC:1.7328,-.0038,0;0,3.0104,0;-.8675,.4975,0;;-.8675,1.5027,0;.8675,1.5027,0;.8675,.4975,0;0,2.0104,0;2.5981,-.505,0;0,4.0104,0;-1.3001,.2469,0;0,-.5,0;-1.3012,1.7514,0;1.3012,1.7514,0;

Duplicates ChEBI38218

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000038000-0000038249/ChEBI38218.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000038000-0000038249/ChEBI38218.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000038000-0000038249/ChEBI38218.sdf

Formula	C₈H₄N₂
MW	128.13
InChIKey	LAQPNDIUHRHNCV-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	14
Number_Heavy_Atoms	10
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	1.49
logP	1.42996
PSA	47.58
MR	35.872
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	86.56846
PM7_Total_Energy_ev	-1407.46032
PM7_Electronic_Energy_ev	-6144.4016
PM7_Dipole_Debye	4.03694
PM7_Point_Group	C2v
PM7_HOMO_Energy_ev	-10.828
PM7_LUMO_Energy_ev	-1.465
PM7_COSMO_Area_square_ang	169.09
PM7_COSMO_Volue_cubic_ang	162.37
PM7_Electron_Affinity_ev	1.465
PM7_Ionization_Energy_ev	10.828
PM7_Energy_Gap_ev	9.363
PM7_Global_Hardness_ev	4.6815
PM7_Global_Softness_ev	0.21360674997329915
PM7_Chemical_Potential_ev	-6.1465
PM7_Electronigativity_ev	6.1465
PM7_Back_Donation_Energy_ev	-1.170375
PM7_Electrophilicity_ev	4.034974073480722
OPENEYE_Name	benzene-1,3-dicarbonitrile
SMILES	C(#N)c1cccc(c1)C#N
Canonical_SMILES	N#Cc1cccc(c1)C#N
InChI	1/C8H4N2/c9-5-7-2-1-3-8(4-7)6-10/h1-4H
InChI_3D	1S/C8H4N2/c9-5-7-2-1-3-8(4-7)6-10/h1-4H
AuxInfo	1/0/N:3,4,5,6,1,2,7,8,9,10/E:(2,3)(5,6)(7,8)(9,10)/rA:14nCCCCCCCCNNHHHH/rB:;;d3;s3;;s1s4d6;s2d5s6;t1;t2;s3;s4;s5;s6;/rC:1.7328,-.0038,0;0,3.0104,0;-.8675,.4975,0;;-.8675,1.5027,0;.8675,1.5027,0;.8675,.4975,0;0,2.0104,0;2.5981,-.505,0;0,4.0104,0;-1.3001,.2469,0;0,-.5,0;-1.3012,1.7514,0;1.3012,1.7514,0;
Duplicates	ChEBI38218
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000038000-0000038249/ChEBI38218.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000038000-0000038249/ChEBI38218.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000038000-0000038249/ChEBI38218.sdf