CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI33189_t0 (10534)

Formula C₃H₂N₄

MW 94.08

InChIKey NYVGCXQGEYONIC-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 0

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 4

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 0.46

logP 0.04856

PSA 85.96

MR 22.4254

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 113.2857

PM7_Total_Energy_ev -1137.33544

PM7_Electronic_Energy_ev -3882.29586

PM7_Dipole_Debye 3.79908

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.513

PM7_LUMO_Energy_ev -1.816

PM7_COSMO_Area_square_ang 131.93

PM7_COSMO_Volue_cubic_ang 115.35

PM7_Electron_Affinity_ev 1.816

PM7_Ionization_Energy_ev 10.513

PM7_Energy_Gap_ev 8.697

PM7_Global_Hardness_ev 4.3485

PM7_Global_Softness_ev 0.22996435552489364

PM7_Chemical_Potential_ev -6.1645

PM7_Electronigativity_ev 6.1645

PM7_Back_Donation_Energy_ev -1.087125

PM7_Electrophilicity_ev 4.369444664826952

OPENEYE_Name 2-hydrazinylidenepropanedinitrile

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

Canonical_SMILES NN=C(C#N)C#N

InChI 1/C3H2N4/c4-1-3(2-5)7-6/h6H2

InChI_3D 1S/C3H2N4/c4-1-3(2-5)7-6/h6H2

AuxInfo 1/0/N:1,2,3,4,5,7,6/E:(1,2)(4,5)/rA:9nCCCNNNNHH/rB:;s1s2;t1;t2;d3;s6;s7;s7;/rC:;1.5,.866,0;1,0,0;-1,0,0;2,1.7321,0;1.5,-.866,0;2.5,-.866,0;2.75,-.433,0;2.75,-1.299,0;

Duplicates ChEBI33189_t0

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000033000-0000033249/ChEBI33189_t0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000033000-0000033249/ChEBI33189_t0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000033000-0000033249/ChEBI33189_t0.sdf

Formula	C₃H₂N₄
MW	94.08
InChIKey	NYVGCXQGEYONIC-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	0
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	4
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	0.46
logP	0.04856
PSA	85.96
MR	22.4254
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	113.2857
PM7_Total_Energy_ev	-1137.33544
PM7_Electronic_Energy_ev	-3882.29586
PM7_Dipole_Debye	3.79908
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.513
PM7_LUMO_Energy_ev	-1.816
PM7_COSMO_Area_square_ang	131.93
PM7_COSMO_Volue_cubic_ang	115.35
PM7_Electron_Affinity_ev	1.816
PM7_Ionization_Energy_ev	10.513
PM7_Energy_Gap_ev	8.697
PM7_Global_Hardness_ev	4.3485
PM7_Global_Softness_ev	0.22996435552489364
PM7_Chemical_Potential_ev	-6.1645
PM7_Electronigativity_ev	6.1645
PM7_Back_Donation_Energy_ev	-1.087125
PM7_Electrophilicity_ev	4.369444664826952
OPENEYE_Name	2-hydrazinylidenepropanedinitrile
SMILES	C(#N)C(=NN)C#N
Canonical_SMILES	NN=C(C#N)C#N
InChI	1/C3H2N4/c4-1-3(2-5)7-6/h6H2
InChI_3D	1S/C3H2N4/c4-1-3(2-5)7-6/h6H2
AuxInfo	1/0/N:1,2,3,4,5,7,6/E:(1,2)(4,5)/rA:9nCCCNNNNHH/rB:;s1s2;t1;t2;d3;s6;s7;s7;/rC:;1.5,.866,0;1,0,0;-1,0,0;2,1.7321,0;1.5,-.866,0;2.5,-.866,0;2.75,-.433,0;2.75,-1.299,0;
Duplicates	ChEBI33189_t0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000033000-0000033249/ChEBI33189_t0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000033000-0000033249/ChEBI33189_t0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000033000-0000033249/ChEBI33189_t0.sdf