CompChem-Database: compound details

CompChem-Database: details for selected entry

DB03366 (3651)

Formula C₃H₄N₂

MW 68.08

InChIKey RAXXELZNTBOGNW-JLSKMEETNA-N

Entry_Date 2023-09-01

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 36.62818

PM7_Total_Energy_ev -794.18321

PM7_Electronic_Energy_ev -2735.46069

PM7_Dipole_Debye 4.29595

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -9.716

PM7_LUMO_Energy_ev 0.624

PM7_COSMO_Area_square_ang 99.54

PM7_COSMO_Volue_cubic_ang 84.87

PM7_Electron_Affinity_ev -0.624

PM7_Ionization_Energy_ev 9.716

PM7_Energy_Gap_ev 10.34

PM7_Global_Hardness_ev 5.17

PM7_Global_Softness_ev 0.19342359767891681

PM7_Chemical_Potential_ev -4.546

PM7_Electronigativity_ev 4.546

PM7_Back_Donation_Energy_ev -1.2925

PM7_Electrophilicity_ev 1.998657253384913

OPENEYE_Name imidazole

SMILES c1c[nH]cn1

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:2,1,3,5,4/rA:9nCCCNNHHHH/rB:d1;;s1d3;s2s3;s1;s2;s3;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;.4999,2.0426,0;

Duplicates DB03366;DB13860_m2

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003250-0000003499/DB03366.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003250-0000003499/DB03366.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003250-0000003499/DB03366.sdf

Formula	C₃H₄N₂
MW	68.08
InChIKey	RAXXELZNTBOGNW-JLSKMEETNA-N
Entry_Date	2023-09-01
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	36.62818
PM7_Total_Energy_ev	-794.18321
PM7_Electronic_Energy_ev	-2735.46069
PM7_Dipole_Debye	4.29595
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-9.716
PM7_LUMO_Energy_ev	0.624
PM7_COSMO_Area_square_ang	99.54
PM7_COSMO_Volue_cubic_ang	84.87
PM7_Electron_Affinity_ev	-0.624
PM7_Ionization_Energy_ev	9.716
PM7_Energy_Gap_ev	10.34
PM7_Global_Hardness_ev	5.17
PM7_Global_Softness_ev	0.19342359767891681
PM7_Chemical_Potential_ev	-4.546
PM7_Electronigativity_ev	4.546
PM7_Back_Donation_Energy_ev	-1.2925
PM7_Electrophilicity_ev	1.998657253384913
OPENEYE_Name	imidazole
SMILES	c1c[nH]cn1
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:2,1,3,5,4/rA:9nCCCNNHHHH/rB:d1;;s1d3;s2s3;s1;s2;s3;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;.4999,2.0426,0;
Duplicates	DB03366;DB13860_m2
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003250-0000003499/DB03366.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003250-0000003499/DB03366.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003250-0000003499/DB03366.sdf