CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI50059_p0 (14289)

Formula C₃H₅N₂

MW 69.09

InChIKey RAXXELZNTBOGNW-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 0.14

logP 0.6239

PSA 31.58

MR 19.5504

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 185.65594

PM7_Total_Energy_ev -801.04751

PM7_Electronic_Energy_ev -2901.59014

PM7_Dipole_Debye 1.74355

PM7_Point_Group C2v

PM7_HOMO_Energy_ev -15.63

PM7_LUMO_Energy_ev -5.284

PM7_COSMO_Area_square_ang 101.76

PM7_COSMO_Volue_cubic_ang 86.29

PM7_Electron_Affinity_ev 5.284

PM7_Ionization_Energy_ev 15.63

PM7_Energy_Gap_ev 10.346

PM7_Global_Hardness_ev 5.173

PM7_Global_Softness_ev 0.19331142470520007

PM7_Chemical_Potential_ev -10.457

PM7_Electronigativity_ev 10.457

PM7_Back_Donation_Energy_ev -1.29325

PM7_Electrophilicity_ev 10.569190895031896

OPENEYE_Name 1~{H}-imidazol-3-ium

SMILES c1c[nH+]c[nH]1

Canonical_SMILES c1[nH]cc[nH]1

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

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

AuxInfo 1/1/N:1,2,3,4,5/E:(1,2)(4,5)/F:m/E:m/rA:10nCCCNN+HHHHH/rB:d1;;s1s3;s2d3;s1;s2;s3;s4;s5;/rC:;-.3065,.9519,0;1.3131,.9519,0;1.0014,0,0;.5007,1.5426,0;-.2944,-.4041,0;-.7821,1.1062,0;1.7888,1.1058,0;1.2948,-.4048,0;.4999,2.0426,0;

Duplicates ChEBI50059_p0

mol2_Path /CCDB/ChEBI/Database/Compound-0000050000-0000099999/Compound-0000050000-0000050249/ChEBI50059_p0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000050000-0000099999/Compound-0000050000-0000050249/ChEBI50059_p0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000050000-0000099999/Compound-0000050000-0000050249/ChEBI50059_p0.sdf

Formula	C₃H₅N₂
MW	69.09
InChIKey	RAXXELZNTBOGNW-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	0.14
logP	0.6239
PSA	31.58
MR	19.5504
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	185.65594
PM7_Total_Energy_ev	-801.04751
PM7_Electronic_Energy_ev	-2901.59014
PM7_Dipole_Debye	1.74355
PM7_Point_Group	C2v
PM7_HOMO_Energy_ev	-15.63
PM7_LUMO_Energy_ev	-5.284
PM7_COSMO_Area_square_ang	101.76
PM7_COSMO_Volue_cubic_ang	86.29
PM7_Electron_Affinity_ev	5.284
PM7_Ionization_Energy_ev	15.63
PM7_Energy_Gap_ev	10.346
PM7_Global_Hardness_ev	5.173
PM7_Global_Softness_ev	0.19331142470520007
PM7_Chemical_Potential_ev	-10.457
PM7_Electronigativity_ev	10.457
PM7_Back_Donation_Energy_ev	-1.29325
PM7_Electrophilicity_ev	10.569190895031896
OPENEYE_Name	1~{H}-imidazol-3-ium
SMILES	c1c[nH+]c[nH]1
Canonical_SMILES	c1[nH]cc[nH]1
InChI	1/C3H4N2/c1-2-5-3-4-1/h1-3H,(H,4,5)/p+1/fC3H5N2/h4-5H/q+1
InChI_3D	1S/C3H5N2/c1-2-5-3-4-1/h1-5H
AuxInfo	1/1/N:1,2,3,4,5/E:(1,2)(4,5)/F:m/E:m/rA:10nCCCNN+HHHHH/rB:d1;;s1s3;s2d3;s1;s2;s3;s4;s5;/rC:;-.3065,.9519,0;1.3131,.9519,0;1.0014,0,0;.5007,1.5426,0;-.2944,-.4041,0;-.7821,1.1062,0;1.7888,1.1058,0;1.2948,-.4048,0;.4999,2.0426,0;
Duplicates	ChEBI50059_p0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000050000-0000099999/Compound-0000050000-0000050249/ChEBI50059_p0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000050000-0000099999/Compound-0000050000-0000050249/ChEBI50059_p0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000050000-0000099999/Compound-0000050000-0000050249/ChEBI50059_p0.sdf