CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI35561_p7_t0 (11559)

Formula C₂H₄N₃

MW 70.07

InChIKey FFGRBWANQMLTQI-OOTPYXIQNA-O

Entry_Date 2023-11-01

Net_Charge 1

Number_Atoms 9

Number_Heavy_Atoms 5

Number_Rings 1

Number_Bonds 9

Rotat_Bonds 0

Unbranched_Chain 0

Chiral_Centers 0

ONatoms 3

HB_Donor 0

HB_Acceptor 0

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP -0.14

logP -1.041

PSA 48.57

MR 29.0957

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 262.41347

PM7_Total_Energy_ev -847.87242

PM7_Electronic_Energy_ev -2941.54792

PM7_Dipole_Debye 6.58222

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -17.605

PM7_LUMO_Energy_ev -7.717

PM7_COSMO_Area_square_ang 98.13

PM7_COSMO_Volue_cubic_ang 82.5

PM7_Electron_Affinity_ev 7.717

PM7_Ionization_Energy_ev 17.605

PM7_Energy_Gap_ev 9.888

PM7_Global_Hardness_ev 4.944

PM7_Global_Softness_ev 0.2022653721682848

PM7_Chemical_Potential_ev -12.661

PM7_Electronigativity_ev 12.661

PM7_Back_Donation_Energy_ev -1.236

PM7_Electrophilicity_ev 16.21166272249191

OPENEYE_Name 3~{H}-1,2,4-triazol-4-ium

SMILES C1=[NH+]CN=N1

Canonical_SMILES C1N=NC=[NH]1

InChI 1/C2H3N3/c1-3-2-5-4-1/h1H,2H2/p+1/fC2H4N3/h3H/q+1

InChI_3D 1S/C2H4N3/c1-3-2-5-4-1/h1,3H,2H2

AuxInfo 1/1/N:1,2,3,4,5/F:m/rA:9nCCN+NNHHHH/rB:;d1s2;s1;s2d4;s1;s2;s2;s3;/rC:;-1.308,.9518,0;-1.0015,0,0;.3118,.9518,0;-.5007,1.5426,0;.2934,-.4049,0;-1.7649,.7487,0;-1.5586,1.3845,0;-1.2959,-.4041,0;

Duplicates ChEBI35561_p7_t0

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000035500-0000035749/ChEBI35561_p7_t0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000035500-0000035749/ChEBI35561_p7_t0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000035500-0000035749/ChEBI35561_p7_t0.sdf

Formula	C₂H₄N₃
MW	70.07
InChIKey	FFGRBWANQMLTQI-OOTPYXIQNA-O
Entry_Date	2023-11-01
Net_Charge	1
Number_Atoms	9
Number_Heavy_Atoms	5
Number_Rings	1
Number_Bonds	9
Rotat_Bonds	0
Unbranched_Chain	0
Chiral_Centers	0
ONatoms	3
HB_Donor	0
HB_Acceptor	0
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	-0.14
logP	-1.041
PSA	48.57
MR	29.0957
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	262.41347
PM7_Total_Energy_ev	-847.87242
PM7_Electronic_Energy_ev	-2941.54792
PM7_Dipole_Debye	6.58222
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-17.605
PM7_LUMO_Energy_ev	-7.717
PM7_COSMO_Area_square_ang	98.13
PM7_COSMO_Volue_cubic_ang	82.5
PM7_Electron_Affinity_ev	7.717
PM7_Ionization_Energy_ev	17.605
PM7_Energy_Gap_ev	9.888
PM7_Global_Hardness_ev	4.944
PM7_Global_Softness_ev	0.2022653721682848
PM7_Chemical_Potential_ev	-12.661
PM7_Electronigativity_ev	12.661
PM7_Back_Donation_Energy_ev	-1.236
PM7_Electrophilicity_ev	16.21166272249191
OPENEYE_Name	3~{H}-1,2,4-triazol-4-ium
SMILES	C1=[NH+]CN=N1
Canonical_SMILES	C1N=NC=[NH]1
InChI	1/C2H3N3/c1-3-2-5-4-1/h1H,2H2/p+1/fC2H4N3/h3H/q+1
InChI_3D	1S/C2H4N3/c1-3-2-5-4-1/h1,3H,2H2
AuxInfo	1/1/N:1,2,3,4,5/F:m/rA:9nCCN+NNHHHH/rB:;d1s2;s1;s2d4;s1;s2;s2;s3;/rC:;-1.308,.9518,0;-1.0015,0,0;.3118,.9518,0;-.5007,1.5426,0;.2934,-.4049,0;-1.7649,.7487,0;-1.5586,1.3845,0;-1.2959,-.4041,0;
Duplicates	ChEBI35561_p7_t0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000035500-0000035749/ChEBI35561_p7_t0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000035500-0000035749/ChEBI35561_p7_t0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000035500-0000035749/ChEBI35561_p7_t0.sdf