CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI46077_t0 (13600)

Formula C₂H₃N₃

MW 69.07

InChIKey NSPMIYGKQJPBQR-TULZNQERNA-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 1

HB_Acceptor 2

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP -0.52

logP -0.1953

PSA 41.57

MR 16.3827

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 55.62504

PM7_Total_Energy_ev -843.51132

PM7_Electronic_Energy_ev -2785.96948

PM7_Dipole_Debye 6.28427

PM7_Point_Group C2v

PM7_HOMO_Energy_ev -10.955

PM7_LUMO_Energy_ev 0.206

PM7_COSMO_Area_square_ang 95.58

PM7_COSMO_Volue_cubic_ang 80.22

PM7_Electron_Affinity_ev -0.206

PM7_Ionization_Energy_ev 10.955

PM7_Energy_Gap_ev 11.161

PM7_Global_Hardness_ev 5.5805

PM7_Global_Softness_ev 0.17919541259743751

PM7_Chemical_Potential_ev -5.3745

PM7_Electronigativity_ev 5.3745

PM7_Back_Donation_Energy_ev -1.395125

PM7_Electrophilicity_ev 2.5880521682644924

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

SMILES c1nnc[nH]1

Canonical_SMILES [nH]1cnnc1

InChI 1/C2H3N3/c1-3-2-5-4-1/h1-2H,(H,3,4,5)/f/h3H

InChI_3D 1S/C2H3N3/c1-3-2-5-4-1/h1-2H,(H,3,4,5)

AuxInfo 1/1/N:1,2,5,3,4/E:(1,2)(4,5)/F:m/E:m/rA:8nCCNNNHHH/rB:;d1;d2s3;s1s2;s1;s2;s5;/rC:;-1.308,.9518,0;.3118,.9518,0;-.5007,1.5426,0;-1.0015,0,0;.2934,-.4049,0;-1.7836,1.1061,0;-1.2959,-.4041,0;

Duplicates ChEBI46077_t0

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000046000-0000046249/ChEBI46077_t0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000046000-0000046249/ChEBI46077_t0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000046000-0000046249/ChEBI46077_t0.sdf

Formula	C₂H₃N₃
MW	69.07
InChIKey	NSPMIYGKQJPBQR-TULZNQERNA-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	1
HB_Acceptor	2
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	-0.52
logP	-0.1953
PSA	41.57
MR	16.3827
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	55.62504
PM7_Total_Energy_ev	-843.51132
PM7_Electronic_Energy_ev	-2785.96948
PM7_Dipole_Debye	6.28427
PM7_Point_Group	C2v
PM7_HOMO_Energy_ev	-10.955
PM7_LUMO_Energy_ev	0.206
PM7_COSMO_Area_square_ang	95.58
PM7_COSMO_Volue_cubic_ang	80.22
PM7_Electron_Affinity_ev	-0.206
PM7_Ionization_Energy_ev	10.955
PM7_Energy_Gap_ev	11.161
PM7_Global_Hardness_ev	5.5805
PM7_Global_Softness_ev	0.17919541259743751
PM7_Chemical_Potential_ev	-5.3745
PM7_Electronigativity_ev	5.3745
PM7_Back_Donation_Energy_ev	-1.395125
PM7_Electrophilicity_ev	2.5880521682644924
OPENEYE_Name	4~{H}-1,2,4-triazole
SMILES	c1nnc[nH]1
Canonical_SMILES	[nH]1cnnc1
InChI	1/C2H3N3/c1-3-2-5-4-1/h1-2H,(H,3,4,5)/f/h3H
InChI_3D	1S/C2H3N3/c1-3-2-5-4-1/h1-2H,(H,3,4,5)
AuxInfo	1/1/N:1,2,5,3,4/E:(1,2)(4,5)/F:m/E:m/rA:8nCCNNNHHH/rB:;d1;d2s3;s1s2;s1;s2;s5;/rC:;-1.308,.9518,0;.3118,.9518,0;-.5007,1.5426,0;-1.0015,0,0;.2934,-.4049,0;-1.7836,1.1061,0;-1.2959,-.4041,0;
Duplicates	ChEBI46077_t0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000046000-0000046249/ChEBI46077_t0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000046000-0000046249/ChEBI46077_t0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000046000-0000046249/ChEBI46077_t0.sdf