CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI29450_p7 (8665)

Formula H₂N₆

MW 86.06

InChIKey MPSZFWACCKIVQC-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 8

Number_Heavy_Atoms 6

Number_Rings 0

Number_Bonds 7

Rotat_Bonds 2

Unbranched_Chain 6

Chiral_Centers 0

ONatoms 6

HB_Donor 0

HB_Acceptor 0

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP -1.32

logP 1.53

PSA 97.14

MR 16.4934

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 163.58493

PM7_Total_Energy_ev -1139.0217

PM7_Electronic_Energy_ev -3668.20044

PM7_Dipole_Debye 0.00154

PM7_Point_Group C2h

PM7_HOMO_Energy_ev -10.739

PM7_LUMO_Energy_ev -2.711

PM7_COSMO_Area_square_ang 113.8

PM7_COSMO_Volue_cubic_ang 94.38

PM7_Electron_Affinity_ev 2.711

PM7_Ionization_Energy_ev 10.739

PM7_Energy_Gap_ev 8.028

PM7_Global_Hardness_ev 4.014

PM7_Global_Softness_ev 0.2491280518186348

PM7_Chemical_Potential_ev -6.725

PM7_Electronigativity_ev 6.725

PM7_Back_Donation_Energy_ev -1.0035

PM7_Electrophilicity_ev 5.633485924265072

OPENEYE_Name (~{E})-didiazenyldiazene

SMILES N=NN=NN=N

Canonical_SMILES N=N/N=N/N=N

InChI 1/H2N6/c1-3-5-6-4-2/h1-2H

InChI_3D 1S/H2N6/c1-3-5-6-4-2/h1-2H/b3-1-,4-2-,6-5+

AuxInfo 1/0/N:1,2,3,4,5,6/E:(1,2)(3,4)(5,6)/rA:8nNNNNNNHH/rB:;w1;w2;s3;s4w5;s1;s2;/rC:;4,1.7321,0;1,0,0;3,1.7321,0;1.5,.866,0;2.5,.866,0;-.25,-.433,0;4.25,2.1651,0;

Duplicates ChEBI29450_p7

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000029250-0000029499/ChEBI29450_p7.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000029250-0000029499/ChEBI29450_p7.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000029250-0000029499/ChEBI29450_p7.sdf

Formula	H₂N₆
MW	86.06
InChIKey	MPSZFWACCKIVQC-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	8
Number_Heavy_Atoms	6
Number_Rings	0
Number_Bonds	7
Rotat_Bonds	2
Unbranched_Chain	6
Chiral_Centers	0
ONatoms	6
HB_Donor	0
HB_Acceptor	0
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	-1.32
logP	1.53
PSA	97.14
MR	16.4934
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	163.58493
PM7_Total_Energy_ev	-1139.0217
PM7_Electronic_Energy_ev	-3668.20044
PM7_Dipole_Debye	0.00154
PM7_Point_Group	C2h
PM7_HOMO_Energy_ev	-10.739
PM7_LUMO_Energy_ev	-2.711
PM7_COSMO_Area_square_ang	113.8
PM7_COSMO_Volue_cubic_ang	94.38
PM7_Electron_Affinity_ev	2.711
PM7_Ionization_Energy_ev	10.739
PM7_Energy_Gap_ev	8.028
PM7_Global_Hardness_ev	4.014
PM7_Global_Softness_ev	0.2491280518186348
PM7_Chemical_Potential_ev	-6.725
PM7_Electronigativity_ev	6.725
PM7_Back_Donation_Energy_ev	-1.0035
PM7_Electrophilicity_ev	5.633485924265072
OPENEYE_Name	(~{E})-didiazenyldiazene
SMILES	N=NN=NN=N
Canonical_SMILES	N=N/N=N/N=N
InChI	1/H2N6/c1-3-5-6-4-2/h1-2H
InChI_3D	1S/H2N6/c1-3-5-6-4-2/h1-2H/b3-1-,4-2-,6-5+
AuxInfo	1/0/N:1,2,3,4,5,6/E:(1,2)(3,4)(5,6)/rA:8nNNNNNNHH/rB:;w1;w2;s3;s4w5;s1;s2;/rC:;4,1.7321,0;1,0,0;3,1.7321,0;1.5,.866,0;2.5,.866,0;-.25,-.433,0;4.25,2.1651,0;
Duplicates	ChEBI29450_p7
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000029250-0000029499/ChEBI29450_p7.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000029250-0000029499/ChEBI29450_p7.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000029250-0000029499/ChEBI29450_p7.sdf