CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI40036_t0 (12847)

Formula C₂H₄N₄

MW 84.08

InChIKey KLSJWNVTNUYHDU-YPUDGCQONA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 10

Number_Heavy_Atoms 6

Number_Rings 1

Number_Bonds 10

Rotat_Bonds 0

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 4

HB_Donor 2

HB_Acceptor 2

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP -0.84

logP -0.0319

PSA 67.59

MR 20.7871

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 64.65566

PM7_Total_Energy_ev -1043.01435

PM7_Electronic_Energy_ev -3838.58233

PM7_Dipole_Debye 1.29675

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -8.851

PM7_LUMO_Energy_ev 0.41

PM7_COSMO_Area_square_ang 108.99

PM7_COSMO_Volue_cubic_ang 93.71

PM7_Electron_Affinity_ev -0.41

PM7_Ionization_Energy_ev 8.851

PM7_Energy_Gap_ev 9.261

PM7_Global_Hardness_ev 4.6305

PM7_Global_Softness_ev 0.21595939963286903

PM7_Chemical_Potential_ev -4.2205

PM7_Electronigativity_ev 4.2205

PM7_Back_Donation_Energy_ev -1.157625

PM7_Electrophilicity_ev 1.9234013875391427

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

SMILES c1nc(n[nH]1)N

Canonical_SMILES Nc1n[nH]cn1

InChI 1/C2H4N4/c3-2-4-1-5-6-2/h1H,(H3,3,4,5,6)/f/h5H,3H2

InChI_3D 1S/C2H4N4/c3-2-4-1-5-6-2/h1H,(H3,3,4,5,6)

AuxInfo 1/1/N:1,2,6,3,5,4/F:m/rA:10nCCNNNNHHHH/rB:;d1s2;d2;s1s4;s2;s1;s5;s6;s6;/rC:;1.308,-.9518,0;.3065,-.9518,0;1.6198,0,0;.8073,.5908,0;1.8948,-1.7615,0;-.4756,.1543,0;.8065,1.0908,0;2.3921,-1.7099,0;1.6909,-2.2181,0;

Duplicates ChEBI40036_t0

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000040000-0000040249/ChEBI40036_t0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000040000-0000040249/ChEBI40036_t0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000040000-0000040249/ChEBI40036_t0.sdf

Formula	C₂H₄N₄
MW	84.08
InChIKey	KLSJWNVTNUYHDU-YPUDGCQONA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	10
Number_Heavy_Atoms	6
Number_Rings	1
Number_Bonds	10
Rotat_Bonds	0
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	4
HB_Donor	2
HB_Acceptor	2
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	-0.84
logP	-0.0319
PSA	67.59
MR	20.7871
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	64.65566
PM7_Total_Energy_ev	-1043.01435
PM7_Electronic_Energy_ev	-3838.58233
PM7_Dipole_Debye	1.29675
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-8.851
PM7_LUMO_Energy_ev	0.41
PM7_COSMO_Area_square_ang	108.99
PM7_COSMO_Volue_cubic_ang	93.71
PM7_Electron_Affinity_ev	-0.41
PM7_Ionization_Energy_ev	8.851
PM7_Energy_Gap_ev	9.261
PM7_Global_Hardness_ev	4.6305
PM7_Global_Softness_ev	0.21595939963286903
PM7_Chemical_Potential_ev	-4.2205
PM7_Electronigativity_ev	4.2205
PM7_Back_Donation_Energy_ev	-1.157625
PM7_Electrophilicity_ev	1.9234013875391427
OPENEYE_Name	1~{H}-1,2,4-triazol-3-amine
SMILES	c1nc(n[nH]1)N
Canonical_SMILES	Nc1n[nH]cn1
InChI	1/C2H4N4/c3-2-4-1-5-6-2/h1H,(H3,3,4,5,6)/f/h5H,3H2
InChI_3D	1S/C2H4N4/c3-2-4-1-5-6-2/h1H,(H3,3,4,5,6)
AuxInfo	1/1/N:1,2,6,3,5,4/F:m/rA:10nCCNNNNHHHH/rB:;d1s2;d2;s1s4;s2;s1;s5;s6;s6;/rC:;1.308,-.9518,0;.3065,-.9518,0;1.6198,0,0;.8073,.5908,0;1.8948,-1.7615,0;-.4756,.1543,0;.8065,1.0908,0;2.3921,-1.7099,0;1.6909,-2.2181,0;
Duplicates	ChEBI40036_t0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000040000-0000040249/ChEBI40036_t0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000040000-0000040249/ChEBI40036_t0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000040000-0000040249/ChEBI40036_t0.sdf