CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI33194 (10538)

Formula CH₂N₄

MW 70.05

InChIKey KJUGUADJHNHALS-JLSKMEETNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 7

Number_Heavy_Atoms 5

Number_Rings 1

Number_Bonds 7

Rotat_Bonds 0

Unbranched_Chain 0

Chiral_Centers 0

ONatoms 4

HB_Donor 1

HB_Acceptor 3

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP -0.76

logP -0.8003

PSA 54.46

MR 14.1777

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 81.53802

PM7_Total_Energy_ev -892.53894

PM7_Electronic_Energy_ev -2830.44332

PM7_Dipole_Debye 2.46109

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -11.784

PM7_LUMO_Energy_ev -0.759

PM7_COSMO_Area_square_ang 91.92

PM7_COSMO_Volue_cubic_ang 76.23

PM7_Electron_Affinity_ev 0.759

PM7_Ionization_Energy_ev 11.784

PM7_Energy_Gap_ev 11.025

PM7_Global_Hardness_ev 5.5125

PM7_Global_Softness_ev 0.18140589569160998

PM7_Chemical_Potential_ev -6.2715

PM7_Electronigativity_ev 6.2715

PM7_Back_Donation_Energy_ev -1.378125

PM7_Electrophilicity_ev 3.567502244897959

OPENEYE_Name 2~{H}-tetrazole

SMILES c1nn[nH]n1

Canonical_SMILES n1ncn[nH]1

InChI 1/CH2N4/c1-2-4-5-3-1/h1H,(H,2,3,4,5)/f/h4H

InChI_3D 1S/CH2N4/c1-2-4-5-3-1/h1H,(H,2,3,4,5)

AuxInfo 1/1/N:1,2,3,4,5/E:(2,3)(4,5)/F:1,3,2,5,4/rA:7nCNNNNHH/rB:s1;d1;d2;s3s4;s1;s5;/rC:;.3065,-.9519,0;.8073,.5909,0;1.308,-.9519,0;1.6198,0,0;-.4756,.1543,0;2.0955,.1538,0;

Duplicates ChEBI33194

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000033000-0000033249/ChEBI33194.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000033000-0000033249/ChEBI33194.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000033000-0000033249/ChEBI33194.sdf

Formula	CH₂N₄
MW	70.05
InChIKey	KJUGUADJHNHALS-JLSKMEETNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	7
Number_Heavy_Atoms	5
Number_Rings	1
Number_Bonds	7
Rotat_Bonds	0
Unbranched_Chain	0
Chiral_Centers	0
ONatoms	4
HB_Donor	1
HB_Acceptor	3
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	-0.76
logP	-0.8003
PSA	54.46
MR	14.1777
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	81.53802
PM7_Total_Energy_ev	-892.53894
PM7_Electronic_Energy_ev	-2830.44332
PM7_Dipole_Debye	2.46109
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-11.784
PM7_LUMO_Energy_ev	-0.759
PM7_COSMO_Area_square_ang	91.92
PM7_COSMO_Volue_cubic_ang	76.23
PM7_Electron_Affinity_ev	0.759
PM7_Ionization_Energy_ev	11.784
PM7_Energy_Gap_ev	11.025
PM7_Global_Hardness_ev	5.5125
PM7_Global_Softness_ev	0.18140589569160998
PM7_Chemical_Potential_ev	-6.2715
PM7_Electronigativity_ev	6.2715
PM7_Back_Donation_Energy_ev	-1.378125
PM7_Electrophilicity_ev	3.567502244897959
OPENEYE_Name	2~{H}-tetrazole
SMILES	c1nn[nH]n1
Canonical_SMILES	n1ncn[nH]1
InChI	1/CH2N4/c1-2-4-5-3-1/h1H,(H,2,3,4,5)/f/h4H
InChI_3D	1S/CH2N4/c1-2-4-5-3-1/h1H,(H,2,3,4,5)
AuxInfo	1/1/N:1,2,3,4,5/E:(2,3)(4,5)/F:1,3,2,5,4/rA:7nCNNNNHH/rB:s1;d1;d2;s3s4;s1;s5;/rC:;.3065,-.9519,0;.8073,.5909,0;1.308,-.9519,0;1.6198,0,0;-.4756,.1543,0;2.0955,.1538,0;
Duplicates	ChEBI33194
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000033000-0000033249/ChEBI33194.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000033000-0000033249/ChEBI33194.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000033000-0000033249/ChEBI33194.sdf