CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI35561_p0_t0 (11558)

Formula C₂H₃N₃

MW 69.07

InChIKey FFGRBWANQMLTQI-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 8

Number_Heavy_Atoms 5

Number_Rings 1

Number_Bonds 8

Rotat_Bonds 0

Unbranched_Chain 0

Chiral_Centers 0

ONatoms 3

HB_Donor 0

HB_Acceptor 0

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP -0.14

logP -1.2552

PSA 37.08

MR 28.133

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 81.42018

PM7_Total_Energy_ev -842.39368

PM7_Electronic_Energy_ev -2771.8995

PM7_Dipole_Debye 1.52095

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -11.942

PM7_LUMO_Energy_ev -1.55

PM7_COSMO_Area_square_ang 96.15

PM7_COSMO_Volue_cubic_ang 80.97

PM7_Electron_Affinity_ev 1.55

PM7_Ionization_Energy_ev 11.942

PM7_Energy_Gap_ev 10.392

PM7_Global_Hardness_ev 5.196

PM7_Global_Softness_ev 0.1924557351809084

PM7_Chemical_Potential_ev -6.746

PM7_Electronigativity_ev 6.746

PM7_Back_Donation_Energy_ev -1.299

PM7_Electrophilicity_ev 4.379187451886066

OPENEYE_Name 3~{H}-1,2,4-triazole

SMILES C1=NCN=N1

Canonical_SMILES C1N=NC=N1

InChI 1/C2H3N3/c1-3-2-5-4-1/h1H,2H2

InChI_3D 1S/C2H3N3/c1-3-2-5-4-1/h1H,2H2

AuxInfo 1/0/N:1,2,3,4,5/rA:8nCCNNNHHH/rB:;d1s2;s1;s2d4;s1;s2;s2;/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;

Duplicates ChEBI35561_p0_t0

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000035500-0000035749/ChEBI35561_p0_t0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000035500-0000035749/ChEBI35561_p0_t0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000035500-0000035749/ChEBI35561_p0_t0.sdf

Formula	C₂H₃N₃
MW	69.07
InChIKey	FFGRBWANQMLTQI-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	8
Number_Heavy_Atoms	5
Number_Rings	1
Number_Bonds	8
Rotat_Bonds	0
Unbranched_Chain	0
Chiral_Centers	0
ONatoms	3
HB_Donor	0
HB_Acceptor	0
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	-0.14
logP	-1.2552
PSA	37.08
MR	28.133
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	81.42018
PM7_Total_Energy_ev	-842.39368
PM7_Electronic_Energy_ev	-2771.8995
PM7_Dipole_Debye	1.52095
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-11.942
PM7_LUMO_Energy_ev	-1.55
PM7_COSMO_Area_square_ang	96.15
PM7_COSMO_Volue_cubic_ang	80.97
PM7_Electron_Affinity_ev	1.55
PM7_Ionization_Energy_ev	11.942
PM7_Energy_Gap_ev	10.392
PM7_Global_Hardness_ev	5.196
PM7_Global_Softness_ev	0.1924557351809084
PM7_Chemical_Potential_ev	-6.746
PM7_Electronigativity_ev	6.746
PM7_Back_Donation_Energy_ev	-1.299
PM7_Electrophilicity_ev	4.379187451886066
OPENEYE_Name	3~{H}-1,2,4-triazole
SMILES	C1=NCN=N1
Canonical_SMILES	C1N=NC=N1
InChI	1/C2H3N3/c1-3-2-5-4-1/h1H,2H2
InChI_3D	1S/C2H3N3/c1-3-2-5-4-1/h1H,2H2
AuxInfo	1/0/N:1,2,3,4,5/rA:8nCCNNNHHH/rB:;d1s2;s1;s2d4;s1;s2;s2;/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;
Duplicates	ChEBI35561_p0_t0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000035500-0000035749/ChEBI35561_p0_t0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000035500-0000035749/ChEBI35561_p0_t0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000035500-0000035749/ChEBI35561_p0_t0.sdf