CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI35567_t0 (11562)

Formula C₂H₃N₃

MW 69.07

InChIKey AEJARLYXNFRVLK-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 1

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 0.81

logP -1.2552

PSA 37.08

MR 28.133

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 84.47078

PM7_Total_Energy_ev -842.2615

PM7_Electronic_Energy_ev -2764.15076

PM7_Dipole_Debye 5.20997

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -11.593

PM7_LUMO_Energy_ev -1.298

PM7_COSMO_Area_square_ang 96.23

PM7_COSMO_Volue_cubic_ang 81.12

PM7_Electron_Affinity_ev 1.298

PM7_Ionization_Energy_ev 11.593

PM7_Energy_Gap_ev 10.295

PM7_Global_Hardness_ev 5.1475

PM7_Global_Softness_ev 0.1942690626517727

PM7_Chemical_Potential_ev -6.4455

PM7_Electronigativity_ev 6.4455

PM7_Back_Donation_Energy_ev -1.286875

PM7_Electrophilicity_ev 4.035402646915979

OPENEYE_Name 4~{H}-triazole

SMILES C1=NN=NC1

Canonical_SMILES C1C=NN=N1

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

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

AuxInfo 1/0/N:1,2,3,4,5/rA:8nCCNNNHHH/rB:s1;d1;s2;s3d4;s1;s2;s2;/rC:;-.3065,.9518,0;1.0015,0,0;.5008,1.5426,0;1.3133,.9518,0;-.2944,-.4041,0;-.7634,.7487,0;-.5571,1.3845,0;

Duplicates ChEBI35567_t0

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000035500-0000035749/ChEBI35567_t0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000035500-0000035749/ChEBI35567_t0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000035500-0000035749/ChEBI35567_t0.sdf

Formula	C₂H₃N₃
MW	69.07
InChIKey	AEJARLYXNFRVLK-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	1
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	0.81
logP	-1.2552
PSA	37.08
MR	28.133
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	84.47078
PM7_Total_Energy_ev	-842.2615
PM7_Electronic_Energy_ev	-2764.15076
PM7_Dipole_Debye	5.20997
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-11.593
PM7_LUMO_Energy_ev	-1.298
PM7_COSMO_Area_square_ang	96.23
PM7_COSMO_Volue_cubic_ang	81.12
PM7_Electron_Affinity_ev	1.298
PM7_Ionization_Energy_ev	11.593
PM7_Energy_Gap_ev	10.295
PM7_Global_Hardness_ev	5.1475
PM7_Global_Softness_ev	0.1942690626517727
PM7_Chemical_Potential_ev	-6.4455
PM7_Electronigativity_ev	6.4455
PM7_Back_Donation_Energy_ev	-1.286875
PM7_Electrophilicity_ev	4.035402646915979
OPENEYE_Name	4~{H}-triazole
SMILES	C1=NN=NC1
Canonical_SMILES	C1C=NN=N1
InChI	1/C2H3N3/c1-2-4-5-3-1/h1H,2H2
InChI_3D	1S/C2H3N3/c1-2-4-5-3-1/h1H,2H2
AuxInfo	1/0/N:1,2,3,4,5/rA:8nCCNNNHHH/rB:s1;d1;s2;s3d4;s1;s2;s2;/rC:;-.3065,.9518,0;1.0015,0,0;.5008,1.5426,0;1.3133,.9518,0;-.2944,-.4041,0;-.7634,.7487,0;-.5571,1.3845,0;
Duplicates	ChEBI35567_t0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000035500-0000035749/ChEBI35567_t0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000035500-0000035749/ChEBI35567_t0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000035500-0000035749/ChEBI35567_t0.sdf