CompChem-Database: compound details

CompChem-Database: details for selected entry

DB05381_p0_t1 (5407)

Formula C₅H₁₀N₃

MW 112.15

InChIKey NTYJJOPFIAHURM-SYFWRABWNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 18

Number_Heavy_Atoms 8

Number_Rings 1

Number_Bonds 18

Rotat_Bonds 2

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 3

HB_Donor 2

HB_Acceptor 1

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP -0.87

logP -0.8059

PSA 56.32

MR 32.3258

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 181.88383

PM7_Total_Energy_ev -1300.53141

PM7_Electronic_Energy_ev -6228.87083

PM7_Dipole_Debye 11.42331

PM7_Point_Group C1

PM7_HOMO_Energy_ev -13.313

PM7_LUMO_Energy_ev -4.095

PM7_COSMO_Area_square_ang 151.62

PM7_COSMO_Volue_cubic_ang 147.59

PM7_Electron_Affinity_ev 4.095

PM7_Ionization_Energy_ev 13.313

PM7_Energy_Gap_ev 9.218

PM7_Global_Hardness_ev 4.609

PM7_Global_Softness_ev 0.21696680407897592

PM7_Chemical_Potential_ev -8.704

PM7_Electronigativity_ev 8.704

PM7_Back_Donation_Energy_ev -1.15225

PM7_Electrophilicity_ev 8.218660880885224

OPENEYE_Name 2-(1~{H}-imidazol-5-yl)ethylammonium

SMILES c1c([nH]cn1)CC[NH3+]

Canonical_SMILES C(c1cnc[nH]1)C[NH3+]

InChI 1/C5H9N3/c6-2-1-5-3-7-4-8-5/h3-4H,1-2,6H2,(H,7,8)/p+1/fC5H10N3/h6,8H/q+1

InChI_3D 1S/C5H9N3/c6-2-1-5-3-7-4-8-5/h3-4H,1-2,6H2,(H,7,8)/p+1

AuxInfo 1/1/N:4,5,1,2,3,8,6,7/F:m/rA:18nCCCCCNNN+HHHHHHHHHH/rB:;d1;s3;s4;s1d2;s2s3;s5;s1;s2;s4;s4;s5;s5;s7;s8;s8;s8;/rC:;1.3131,.9519,0;-.3065,.9519,0;-1.2577,1.2606,0;-2.2089,1.5692,0;1.0014,0,0;.5007,1.5426,0;-3.16,1.8779,0;-.2944,-.4041,0;1.7888,1.1058,0;-1.412,.785,0;-1.1034,1.7361,0;-2.3632,1.0936,0;-2.0545,2.0448,0;.4999,2.0426,0;-3.3144,1.4023,0;-3.0057,2.3534,0;-3.6356,2.0322,0;

Duplicates DB05381_p0_t1;DB05381_p7_t1

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000005250-0000005499/DB05381_p0_t1.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000005250-0000005499/DB05381_p0_t1.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000005250-0000005499/DB05381_p0_t1.sdf

Formula	C₅H₁₀N₃
MW	112.15
InChIKey	NTYJJOPFIAHURM-SYFWRABWNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	18
Number_Heavy_Atoms	8
Number_Rings	1
Number_Bonds	18
Rotat_Bonds	2
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	3
HB_Donor	2
HB_Acceptor	1
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	-0.87
logP	-0.8059
PSA	56.32
MR	32.3258
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	181.88383
PM7_Total_Energy_ev	-1300.53141
PM7_Electronic_Energy_ev	-6228.87083
PM7_Dipole_Debye	11.42331
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-13.313
PM7_LUMO_Energy_ev	-4.095
PM7_COSMO_Area_square_ang	151.62
PM7_COSMO_Volue_cubic_ang	147.59
PM7_Electron_Affinity_ev	4.095
PM7_Ionization_Energy_ev	13.313
PM7_Energy_Gap_ev	9.218
PM7_Global_Hardness_ev	4.609
PM7_Global_Softness_ev	0.21696680407897592
PM7_Chemical_Potential_ev	-8.704
PM7_Electronigativity_ev	8.704
PM7_Back_Donation_Energy_ev	-1.15225
PM7_Electrophilicity_ev	8.218660880885224
OPENEYE_Name	2-(1~{H}-imidazol-5-yl)ethylammonium
SMILES	c1c([nH]cn1)CC[NH3+]
Canonical_SMILES	C(c1cnc[nH]1)C[NH3+]
InChI	1/C5H9N3/c6-2-1-5-3-7-4-8-5/h3-4H,1-2,6H2,(H,7,8)/p+1/fC5H10N3/h6,8H/q+1
InChI_3D	1S/C5H9N3/c6-2-1-5-3-7-4-8-5/h3-4H,1-2,6H2,(H,7,8)/p+1
AuxInfo	1/1/N:4,5,1,2,3,8,6,7/F:m/rA:18nCCCCCNNN+HHHHHHHHHH/rB:;d1;s3;s4;s1d2;s2s3;s5;s1;s2;s4;s4;s5;s5;s7;s8;s8;s8;/rC:;1.3131,.9519,0;-.3065,.9519,0;-1.2577,1.2606,0;-2.2089,1.5692,0;1.0014,0,0;.5007,1.5426,0;-3.16,1.8779,0;-.2944,-.4041,0;1.7888,1.1058,0;-1.412,.785,0;-1.1034,1.7361,0;-2.3632,1.0936,0;-2.0545,2.0448,0;.4999,2.0426,0;-3.3144,1.4023,0;-3.0057,2.3534,0;-3.6356,2.0322,0;
Duplicates	DB05381_p0_t1;DB05381_p7_t1
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000005250-0000005499/DB05381_p0_t1.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000005250-0000005499/DB05381_p0_t1.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000005250-0000005499/DB05381_p0_t1.sdf