CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI35565_t1 (11561)

Formula C₂H₃N₃

MW 69.07

InChIKey QWENRTYMTSOGBR-JSWHHWTPNA-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 -0.42

logP -0.1953

PSA 41.57

MR 16.3827

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 67.45958

PM7_Total_Energy_ev -842.99765

PM7_Electronic_Energy_ev -2781.96631

PM7_Dipole_Debye 0.09035

PM7_Point_Group C2v

PM7_HOMO_Energy_ev -10.681

PM7_LUMO_Energy_ev -0.034

PM7_COSMO_Area_square_ang 96.22

PM7_COSMO_Volue_cubic_ang 80.64

PM7_Electron_Affinity_ev 0.034

PM7_Ionization_Energy_ev 10.681

PM7_Energy_Gap_ev 10.647

PM7_Global_Hardness_ev 5.3235

PM7_Global_Softness_ev 0.18784634169249553

PM7_Chemical_Potential_ev -5.3575

PM7_Electronigativity_ev 5.3575

PM7_Back_Donation_Energy_ev -1.330875

PM7_Electrophilicity_ev 2.695858575185498

OPENEYE_Name 2~{H}-triazole

SMILES c1cn[nH]n1

Canonical_SMILES c1cn[nH]n1

InChI 1/C2H3N3/c1-2-4-5-3-1/h1-2H,(H,3,4,5)/f/h5H

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

AuxInfo 1/1/N:1,2,3,5,4/E:(1,2)(3,4)/F:m/E:m/rA:8nCCNNNHHH/rB:s1;d1;s3;d2s4;s1;s2;s4;/rC:;-.3065,.9518,0;1.0015,0,0;1.3133,.9518,0;.5008,1.5426,0;-.2944,-.4041,0;-.7821,1.1061,0;1.789,1.1056,0;

Duplicates ChEBI35565_t1;ChEBI35566;ChEBI35567_t1

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000035500-0000035749/ChEBI35565_t1.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000035500-0000035749/ChEBI35565_t1.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000035500-0000035749/ChEBI35565_t1.sdf

Formula	C₂H₃N₃
MW	69.07
InChIKey	QWENRTYMTSOGBR-JSWHHWTPNA-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	-0.42
logP	-0.1953
PSA	41.57
MR	16.3827
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	67.45958
PM7_Total_Energy_ev	-842.99765
PM7_Electronic_Energy_ev	-2781.96631
PM7_Dipole_Debye	0.09035
PM7_Point_Group	C2v
PM7_HOMO_Energy_ev	-10.681
PM7_LUMO_Energy_ev	-0.034
PM7_COSMO_Area_square_ang	96.22
PM7_COSMO_Volue_cubic_ang	80.64
PM7_Electron_Affinity_ev	0.034
PM7_Ionization_Energy_ev	10.681
PM7_Energy_Gap_ev	10.647
PM7_Global_Hardness_ev	5.3235
PM7_Global_Softness_ev	0.18784634169249553
PM7_Chemical_Potential_ev	-5.3575
PM7_Electronigativity_ev	5.3575
PM7_Back_Donation_Energy_ev	-1.330875
PM7_Electrophilicity_ev	2.695858575185498
OPENEYE_Name	2~{H}-triazole
SMILES	c1cn[nH]n1
Canonical_SMILES	c1cn[nH]n1
InChI	1/C2H3N3/c1-2-4-5-3-1/h1-2H,(H,3,4,5)/f/h5H
InChI_3D	1S/C2H3N3/c1-2-4-5-3-1/h1-2H,(H,3,4,5)
AuxInfo	1/1/N:1,2,3,5,4/E:(1,2)(3,4)/F:m/E:m/rA:8nCCNNNHHH/rB:s1;d1;s3;d2s4;s1;s2;s4;/rC:;-.3065,.9518,0;1.0015,0,0;1.3133,.9518,0;.5008,1.5426,0;-.2944,-.4041,0;-.7821,1.1061,0;1.789,1.1056,0;
Duplicates	ChEBI35565_t1;ChEBI35566;ChEBI35567_t1
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000035500-0000035749/ChEBI35565_t1.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000035500-0000035749/ChEBI35565_t1.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000035500-0000035749/ChEBI35565_t1.sdf