CompChem-Database: compound details

CompChem-Database: details for selected entry

DB03594 (3875)

Formula C₂H₃N₃

MW 69.07

InChIKey NSPMIYGKQJPBQR-JLSKMEETNA-N

Entry_Date 2023-09-01

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 56.40099

PM7_Total_Energy_ev -843.47757

PM7_Electronic_Energy_ev -2789.45497

PM7_Dipole_Debye 3.21289

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -10.849

PM7_LUMO_Energy_ev 0.053

PM7_COSMO_Area_square_ang 95.47

PM7_COSMO_Volue_cubic_ang 80.19

PM7_Electron_Affinity_ev -0.053

PM7_Ionization_Energy_ev 10.849

PM7_Energy_Gap_ev 10.902

PM7_Global_Hardness_ev 5.451

PM7_Global_Softness_ev 0.183452577508714

PM7_Chemical_Potential_ev -5.398

PM7_Electronigativity_ev 5.398

PM7_Back_Donation_Energy_ev -1.36275

PM7_Electrophilicity_ev 2.672757659145111

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

SMILES c1nc[nH]n1

Canonical_SMILES c1ncn[nH]1

InChI 1/C2H3N3/c1-3-2-5-4-1/h1-2H,(H,3,4,5)/f/h4H

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

AuxInfo 1/1/N:1,2,3,4,5/E:(1,2)(4,5)/F:2,1,3,5,4/rA:8nCCNNNHHH/rB:;s1d2;d1;s2s4;s1;s2;s5;/rC:;-1.308,.9518,0;-1.0015,0,0;.3118,.9518,0;-.5007,1.5426,0;.2934,-.4049,0;-1.7836,1.1061,0;-.5015,2.0426,0;

Duplicates DB03594

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003500-0000003749/DB03594.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003500-0000003749/DB03594.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003500-0000003749/DB03594.sdf

Formula	C₂H₃N₃
MW	69.07
InChIKey	NSPMIYGKQJPBQR-JLSKMEETNA-N
Entry_Date	2023-09-01
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	56.40099
PM7_Total_Energy_ev	-843.47757
PM7_Electronic_Energy_ev	-2789.45497
PM7_Dipole_Debye	3.21289
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-10.849
PM7_LUMO_Energy_ev	0.053
PM7_COSMO_Area_square_ang	95.47
PM7_COSMO_Volue_cubic_ang	80.19
PM7_Electron_Affinity_ev	-0.053
PM7_Ionization_Energy_ev	10.849
PM7_Energy_Gap_ev	10.902
PM7_Global_Hardness_ev	5.451
PM7_Global_Softness_ev	0.183452577508714
PM7_Chemical_Potential_ev	-5.398
PM7_Electronigativity_ev	5.398
PM7_Back_Donation_Energy_ev	-1.36275
PM7_Electrophilicity_ev	2.672757659145111
OPENEYE_Name	1~{H}-1,2,4-triazole
SMILES	c1nc[nH]n1
Canonical_SMILES	c1ncn[nH]1
InChI	1/C2H3N3/c1-3-2-5-4-1/h1-2H,(H,3,4,5)/f/h4H
InChI_3D	1S/C2H3N3/c1-3-2-5-4-1/h1-2H,(H,3,4,5)
AuxInfo	1/1/N:1,2,3,4,5/E:(1,2)(4,5)/F:2,1,3,5,4/rA:8nCCNNNHHH/rB:;s1d2;d1;s2s4;s1;s2;s5;/rC:;-1.308,.9518,0;-1.0015,0,0;.3118,.9518,0;-.5007,1.5426,0;.2934,-.4049,0;-1.7836,1.1061,0;-.5015,2.0426,0;
Duplicates	DB03594
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003500-0000003749/DB03594.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003500-0000003749/DB03594.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003500-0000003749/DB03594.sdf