CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI33189_t1 (10535)

Formula C₃H₂N₄

MW 94.08

InChIKey ODZHHEZNXOWEHD-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 9

Number_Heavy_Atoms 7

Number_Rings 0

Number_Bonds 8

Rotat_Bonds 1

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 4

HB_Donor 0

HB_Acceptor 2

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP -0.84

logP 0.53286

PSA 83.79

MR 20.7947

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 120.85511

PM7_Total_Energy_ev -1137.0097

PM7_Electronic_Energy_ev -3896.24371

PM7_Dipole_Debye 4.42464

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.711

PM7_LUMO_Energy_ev -1.438

PM7_COSMO_Area_square_ang 131.73

PM7_COSMO_Volue_cubic_ang 116.77

PM7_Electron_Affinity_ev 1.438

PM7_Ionization_Energy_ev 11.711

PM7_Energy_Gap_ev 10.273

PM7_Global_Hardness_ev 5.1365

PM7_Global_Softness_ev 0.19468509685583568

PM7_Chemical_Potential_ev -6.5745

PM7_Electronigativity_ev 6.5745

PM7_Back_Donation_Energy_ev -1.284125

PM7_Electrophilicity_ev 4.207539204711379

OPENEYE_Name 2-diazenylpropanedinitrile

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

Canonical_SMILES N=NC(C#N)C#N

InChI 1/C3H2N4/c4-1-3(2-5)7-6/h3,6H

InChI_3D 1S/C3H2N4/c4-1-3(2-5)7-6/h3,6H/b7-6-

AuxInfo 1/0/N:1,2,3,4,5,7,6/E:(1,2)(4,5)/rA:9nCCCNNNNHH/rB:;s1s2;t1;t2;s3;w6;s3;s7;/rC:;2,0,0;1,0,0;-1,0,0;3,0,0;1,1,0;.134,1.5,0;1,-.5,0;.134,2,0;

Duplicates ChEBI33189_t1

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000033000-0000033249/ChEBI33189_t1.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000033000-0000033249/ChEBI33189_t1.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000033000-0000033249/ChEBI33189_t1.sdf

Formula	C₃H₂N₄
MW	94.08
InChIKey	ODZHHEZNXOWEHD-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	9
Number_Heavy_Atoms	7
Number_Rings	0
Number_Bonds	8
Rotat_Bonds	1
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	4
HB_Donor	0
HB_Acceptor	2
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	-0.84
logP	0.53286
PSA	83.79
MR	20.7947
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	120.85511
PM7_Total_Energy_ev	-1137.0097
PM7_Electronic_Energy_ev	-3896.24371
PM7_Dipole_Debye	4.42464
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.711
PM7_LUMO_Energy_ev	-1.438
PM7_COSMO_Area_square_ang	131.73
PM7_COSMO_Volue_cubic_ang	116.77
PM7_Electron_Affinity_ev	1.438
PM7_Ionization_Energy_ev	11.711
PM7_Energy_Gap_ev	10.273
PM7_Global_Hardness_ev	5.1365
PM7_Global_Softness_ev	0.19468509685583568
PM7_Chemical_Potential_ev	-6.5745
PM7_Electronigativity_ev	6.5745
PM7_Back_Donation_Energy_ev	-1.284125
PM7_Electrophilicity_ev	4.207539204711379
OPENEYE_Name	2-diazenylpropanedinitrile
SMILES	C(#N)C(C#N)N=N
Canonical_SMILES	N=NC(C#N)C#N
InChI	1/C3H2N4/c4-1-3(2-5)7-6/h3,6H
InChI_3D	1S/C3H2N4/c4-1-3(2-5)7-6/h3,6H/b7-6-
AuxInfo	1/0/N:1,2,3,4,5,7,6/E:(1,2)(4,5)/rA:9nCCCNNNNHH/rB:;s1s2;t1;t2;s3;w6;s3;s7;/rC:;2,0,0;1,0,0;-1,0,0;3,0,0;1,1,0;.134,1.5,0;1,-.5,0;.134,2,0;
Duplicates	ChEBI33189_t1
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000033000-0000033249/ChEBI33189_t1.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000033000-0000033249/ChEBI33189_t1.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000033000-0000033249/ChEBI33189_t1.sdf