CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI189360 (103604)

Formula C₈H₁₂N₄

MW 164.21

InChIKey OZAIFHULBGXAKX-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 24

Number_Heavy_Atoms 12

Number_Rings 0

Number_Bonds 23

Rotat_Bonds 2

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 4

HB_Donor 0

HB_Acceptor 2

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 1.02

logP 2.04296

PSA 72.3

MR 45

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 79.43302

PM7_Total_Energy_ev -1887.48141

PM7_Electronic_Energy_ev -10459.22942

PM7_Dipole_Debye 0.00182

PM7_Point_Group C2h

PM7_HOMO_Energy_ev -10.184

PM7_LUMO_Energy_ev -0.781

PM7_COSMO_Area_square_ang 219.12

PM7_COSMO_Volue_cubic_ang 228.23

PM7_Electron_Affinity_ev 0.781

PM7_Ionization_Energy_ev 10.184

PM7_Energy_Gap_ev 9.403

PM7_Global_Hardness_ev 4.7015

PM7_Global_Softness_ev 0.2126980750824205

PM7_Chemical_Potential_ev -5.4825

PM7_Electronigativity_ev 5.4825

PM7_Back_Donation_Energy_ev -1.175375

PM7_Electrophilicity_ev 3.196618765287674

OPENEYE_Name 2-[(~{E})-(1-cyano-1-methyl-ethyl)azo]-2-methyl-propanenitrile

SMILES C(#N)C(C)(C)N=NC(C#N)(C)C

Canonical_SMILES N#CC(/N=N/C(C#N)(C)C)(C)C

InChI 1/C8H12N4/c1-7(2,5-9)11-12-8(3,4)6-10/h1-4H3

InChI_3D 1S/C8H12N4/c1-7(2,5-9)11-12-8(3,4)6-10/h1-4H3/b12-11+

AuxInfo 1/0/N:3,4,5,6,1,2,7,8,9,10,11,12/E:(1,2,3,4)(5,6)(7,8)(9,10)(11,12)/rA:24nCCCCCCCCNNNNHHHHHHHHHHHH/rB:;;;;;s1s3s4;s2s5s6;t1;t2;s7;s8w11;s3;s3;s3;s4;s4;s4;s5;s5;s5;s6;s6;s6;/rC:;4.5,-.866,0;1,1,0;1,-1,0;3.5,.134,0;3.5,-1.866,0;1,0,0;3.5,-.866,0;-1,0,0;5.5,-.866,0;2,0,0;2.5,-.866,0;1.5,1,0;.5,1,0;1,1.5,0;.5,-1,0;1.5,-1,0;1,-1.5,0;4,.134,0;3.5,.634,0;3,.134,0;3,-1.866,0;4,-1.866,0;3.5,-2.366,0;

Duplicates ChEBI189360

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189250-0000189499/ChEBI189360.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189250-0000189499/ChEBI189360.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189250-0000189499/ChEBI189360.sdf

Formula	C₈H₁₂N₄
MW	164.21
InChIKey	OZAIFHULBGXAKX-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	24
Number_Heavy_Atoms	12
Number_Rings	0
Number_Bonds	23
Rotat_Bonds	2
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	4
HB_Donor	0
HB_Acceptor	2
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	1.02
logP	2.04296
PSA	72.3
MR	45
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	79.43302
PM7_Total_Energy_ev	-1887.48141
PM7_Electronic_Energy_ev	-10459.22942
PM7_Dipole_Debye	0.00182
PM7_Point_Group	C2h
PM7_HOMO_Energy_ev	-10.184
PM7_LUMO_Energy_ev	-0.781
PM7_COSMO_Area_square_ang	219.12
PM7_COSMO_Volue_cubic_ang	228.23
PM7_Electron_Affinity_ev	0.781
PM7_Ionization_Energy_ev	10.184
PM7_Energy_Gap_ev	9.403
PM7_Global_Hardness_ev	4.7015
PM7_Global_Softness_ev	0.2126980750824205
PM7_Chemical_Potential_ev	-5.4825
PM7_Electronigativity_ev	5.4825
PM7_Back_Donation_Energy_ev	-1.175375
PM7_Electrophilicity_ev	3.196618765287674
OPENEYE_Name	2-[(~{E})-(1-cyano-1-methyl-ethyl)azo]-2-methyl-propanenitrile
SMILES	C(#N)C(C)(C)N=NC(C#N)(C)C
Canonical_SMILES	N#CC(/N=N/C(C#N)(C)C)(C)C
InChI	1/C8H12N4/c1-7(2,5-9)11-12-8(3,4)6-10/h1-4H3
InChI_3D	1S/C8H12N4/c1-7(2,5-9)11-12-8(3,4)6-10/h1-4H3/b12-11+
AuxInfo	1/0/N:3,4,5,6,1,2,7,8,9,10,11,12/E:(1,2,3,4)(5,6)(7,8)(9,10)(11,12)/rA:24nCCCCCCCCNNNNHHHHHHHHHHHH/rB:;;;;;s1s3s4;s2s5s6;t1;t2;s7;s8w11;s3;s3;s3;s4;s4;s4;s5;s5;s5;s6;s6;s6;/rC:;4.5,-.866,0;1,1,0;1,-1,0;3.5,.134,0;3.5,-1.866,0;1,0,0;3.5,-.866,0;-1,0,0;5.5,-.866,0;2,0,0;2.5,-.866,0;1.5,1,0;.5,1,0;1,1.5,0;.5,-1,0;1.5,-1,0;1,-1.5,0;4,.134,0;3.5,.634,0;3,.134,0;3,-1.866,0;4,-1.866,0;3.5,-2.366,0;
Duplicates	ChEBI189360
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189250-0000189499/ChEBI189360.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189250-0000189499/ChEBI189360.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189250-0000189499/ChEBI189360.sdf