CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI50059_p7 (14290)

Formula C₃H₄N₂

MW 68.08

InChIKey RAXXELZNTBOGNW-JLSKMEETNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 9

Number_Heavy_Atoms 5

Number_Rings 1

Number_Bonds 9

Rotat_Bonds 0

Unbranched_Chain 0

Chiral_Centers 0

ONatoms 2

HB_Donor 1

HB_Acceptor 1

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 2

Lipinski_Violations 0

XLogP3 0

XLogP -0.18

logP 0.4097

PSA 28.68

MR 18.5877

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 36.6323

PM7_Total_Energy_ev -794.18303

PM7_Electronic_Energy_ev -2735.44007

PM7_Dipole_Debye 4.29583

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -9.716

PM7_LUMO_Energy_ev 0.625

PM7_COSMO_Area_square_ang 99.52

PM7_COSMO_Volue_cubic_ang 84.29

PM7_Electron_Affinity_ev -0.625

PM7_Ionization_Energy_ev 9.716

PM7_Energy_Gap_ev 10.341

PM7_Global_Hardness_ev 5.1705

PM7_Global_Softness_ev 0.19340489314379652

PM7_Chemical_Potential_ev -4.5455

PM7_Electronigativity_ev 4.5455

PM7_Back_Donation_Energy_ev -1.292625

PM7_Electrophilicity_ev 1.9980243931921478

OPENEYE_Name imidazole

SMILES c1cnc[nH]1

Canonical_SMILES c1ncc[nH]1

InChI 1/C3H4N2/c1-2-5-3-4-1/h1-3H,(H,4,5)/f/h4H

InChI_3D 1S/C3H4N2/c1-2-5-3-4-1/h1-3H,(H,4,5)

AuxInfo 1/1/N:1,2,3,4,5/E:(1,2)(4,5)/F:m/rA:9nCCCNNHHHH/rB:d1;;s1s3;s2d3;s1;s2;s3;s4;/rC:;.3065,-.9519,0;1.6196,0,0;.8072,.5907,0;1.3079,-.9519,0;-.4756,.1543,0;.0121,-1.356,0;2.0953,.1539,0;.8064,1.0907,0;

Duplicates ChEBI50059_p7;ChEBI51802_p0_t1;ChEBI51802_p7_t1

mol2_Path /CCDB/ChEBI/Database/Compound-0000050000-0000099999/Compound-0000050000-0000050249/ChEBI50059_p7.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000050000-0000099999/Compound-0000050000-0000050249/ChEBI50059_p7.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000050000-0000099999/Compound-0000050000-0000050249/ChEBI50059_p7.sdf

Formula	C₃H₄N₂
MW	68.08
InChIKey	RAXXELZNTBOGNW-JLSKMEETNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	9
Number_Heavy_Atoms	5
Number_Rings	1
Number_Bonds	9
Rotat_Bonds	0
Unbranched_Chain	0
Chiral_Centers	0
ONatoms	2
HB_Donor	1
HB_Acceptor	1
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	2
Lipinski_Violations	0
XLogP3	0
XLogP	-0.18
logP	0.4097
PSA	28.68
MR	18.5877
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	36.6323
PM7_Total_Energy_ev	-794.18303
PM7_Electronic_Energy_ev	-2735.44007
PM7_Dipole_Debye	4.29583
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-9.716
PM7_LUMO_Energy_ev	0.625
PM7_COSMO_Area_square_ang	99.52
PM7_COSMO_Volue_cubic_ang	84.29
PM7_Electron_Affinity_ev	-0.625
PM7_Ionization_Energy_ev	9.716
PM7_Energy_Gap_ev	10.341
PM7_Global_Hardness_ev	5.1705
PM7_Global_Softness_ev	0.19340489314379652
PM7_Chemical_Potential_ev	-4.5455
PM7_Electronigativity_ev	4.5455
PM7_Back_Donation_Energy_ev	-1.292625
PM7_Electrophilicity_ev	1.9980243931921478
OPENEYE_Name	imidazole
SMILES	c1cnc[nH]1
Canonical_SMILES	c1ncc[nH]1
InChI	1/C3H4N2/c1-2-5-3-4-1/h1-3H,(H,4,5)/f/h4H
InChI_3D	1S/C3H4N2/c1-2-5-3-4-1/h1-3H,(H,4,5)
AuxInfo	1/1/N:1,2,3,4,5/E:(1,2)(4,5)/F:m/rA:9nCCCNNHHHH/rB:d1;;s1s3;s2d3;s1;s2;s3;s4;/rC:;.3065,-.9519,0;1.6196,0,0;.8072,.5907,0;1.3079,-.9519,0;-.4756,.1543,0;.0121,-1.356,0;2.0953,.1539,0;.8064,1.0907,0;
Duplicates	ChEBI50059_p7;ChEBI51802_p0_t1;ChEBI51802_p7_t1
mol2_Path	/CCDB/ChEBI/Database/Compound-0000050000-0000099999/Compound-0000050000-0000050249/ChEBI50059_p7.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000050000-0000099999/Compound-0000050000-0000050249/ChEBI50059_p7.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000050000-0000099999/Compound-0000050000-0000050249/ChEBI50059_p7.sdf