CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI33140_p0 (10507)

Formula C₃H₅N₂

MW 69.09

InChIKey WTKZEGDFNFYCGP-PCZFIIOWNA-O

Entry_Date 2023-11-01

Net_Charge 1

Number_Atoms 10

Number_Heavy_Atoms 5

Number_Rings 1

Number_Bonds 10

Rotat_Bonds 0

Unbranched_Chain 0

Chiral_Centers 0

ONatoms 2

HB_Donor 1

HB_Acceptor 0

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 0

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 2

Lipinski_Violations 0

XLogP3 0

XLogP 0.49

logP 0.6239

PSA 31.58

MR 19.5504

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 216.38866

PM7_Total_Energy_ev -799.71366

PM7_Electronic_Energy_ev -2847.61712

PM7_Dipole_Debye 2.8155

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -15.46

PM7_LUMO_Energy_ev -5.813

PM7_COSMO_Area_square_ang 104.37

PM7_COSMO_Volue_cubic_ang 88.67

PM7_Electron_Affinity_ev 5.813

PM7_Ionization_Energy_ev 15.46

PM7_Energy_Gap_ev 9.647

PM7_Global_Hardness_ev 4.8235

PM7_Global_Softness_ev 0.2073183373069348

PM7_Chemical_Potential_ev -10.6365

PM7_Electronigativity_ev 10.6365

PM7_Back_Donation_Energy_ev -1.205875

PM7_Electrophilicity_ev 11.72749375453509

OPENEYE_Name 1~{H}-pyrazol-2-ium

SMILES c1c[nH][nH+]c1

Canonical_SMILES c1c[nH][nH]c1

InChI 1/C3H4N2/c1-2-4-5-3-1/h1-3H,(H,4,5)/p+1/fC3H5N2/h4-5H/q+1

InChI_3D 1S/C3H5N2/c1-2-4-5-3-1/h1-5H

AuxInfo 1/1/N:1,2,3,4,5/E:(2,3)(4,5)/F:m/E:m/rA:10nCCCNN+HHHHH/rB:d1;s1;s2;d3s4;s1;s2;s3;s4;s5;/rC:;1.0015,0,0;-.3065,.9518,0;1.3133,.9518,0;.5008,1.5426,0;-.2944,-.4041,0;1.2949,-.4049,0;-.7821,1.1061,0;1.789,1.1056,0;.5,2.0426,0;

Duplicates ChEBI33140_p0

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000033000-0000033249/ChEBI33140_p0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000033000-0000033249/ChEBI33140_p0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000033000-0000033249/ChEBI33140_p0.sdf

Formula	C₃H₅N₂
MW	69.09
InChIKey	WTKZEGDFNFYCGP-PCZFIIOWNA-O
Entry_Date	2023-11-01
Net_Charge	1
Number_Atoms	10
Number_Heavy_Atoms	5
Number_Rings	1
Number_Bonds	10
Rotat_Bonds	0
Unbranched_Chain	0
Chiral_Centers	0
ONatoms	2
HB_Donor	1
HB_Acceptor	0
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	0
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	2
Lipinski_Violations	0
XLogP3	0
XLogP	0.49
logP	0.6239
PSA	31.58
MR	19.5504
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	216.38866
PM7_Total_Energy_ev	-799.71366
PM7_Electronic_Energy_ev	-2847.61712
PM7_Dipole_Debye	2.8155
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-15.46
PM7_LUMO_Energy_ev	-5.813
PM7_COSMO_Area_square_ang	104.37
PM7_COSMO_Volue_cubic_ang	88.67
PM7_Electron_Affinity_ev	5.813
PM7_Ionization_Energy_ev	15.46
PM7_Energy_Gap_ev	9.647
PM7_Global_Hardness_ev	4.8235
PM7_Global_Softness_ev	0.2073183373069348
PM7_Chemical_Potential_ev	-10.6365
PM7_Electronigativity_ev	10.6365
PM7_Back_Donation_Energy_ev	-1.205875
PM7_Electrophilicity_ev	11.72749375453509
OPENEYE_Name	1~{H}-pyrazol-2-ium
SMILES	c1c[nH][nH+]c1
Canonical_SMILES	c1c[nH][nH]c1
InChI	1/C3H4N2/c1-2-4-5-3-1/h1-3H,(H,4,5)/p+1/fC3H5N2/h4-5H/q+1
InChI_3D	1S/C3H5N2/c1-2-4-5-3-1/h1-5H
AuxInfo	1/1/N:1,2,3,4,5/E:(2,3)(4,5)/F:m/E:m/rA:10nCCCNN+HHHHH/rB:d1;s1;s2;d3s4;s1;s2;s3;s4;s5;/rC:;1.0015,0,0;-.3065,.9518,0;1.3133,.9518,0;.5008,1.5426,0;-.2944,-.4041,0;1.2949,-.4049,0;-.7821,1.1061,0;1.789,1.1056,0;.5,2.0426,0;
Duplicates	ChEBI33140_p0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000033000-0000033249/ChEBI33140_p0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000033000-0000033249/ChEBI33140_p0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000033000-0000033249/ChEBI33140_p0.sdf