CompChem-Database: compound details

CompChem-Database: details for selected entry

DB05381_p7_t0 (5408)

Formula C₅H₁₀N₃

MW 112.15

InChIKey NTYJJOPFIAHURM-RLMNINPONA-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 177.96031

PM7_Total_Energy_ev -1300.75318

PM7_Electronic_Energy_ev -6100.14962

PM7_Dipole_Debye 10.3614

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -12.674

PM7_LUMO_Energy_ev -3.752

PM7_COSMO_Area_square_ang 154.54

PM7_COSMO_Volue_cubic_ang 144.76

PM7_Electron_Affinity_ev 3.752

PM7_Ionization_Energy_ev 12.674

PM7_Energy_Gap_ev 8.922

PM7_Global_Hardness_ev 4.461

PM7_Global_Softness_ev 0.22416498542927596

PM7_Chemical_Potential_ev -8.213

PM7_Electronigativity_ev 8.213

PM7_Back_Donation_Energy_ev -1.11525

PM7_Electrophilicity_ev 7.560341739520287

OPENEYE_Name 2-(1~{H}-imidazol-4-yl)ethylammonium

SMILES c1c(nc[nH]1)CC[NH3+]

Canonical_SMILES C(c1c[nH]cn1)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/h6-7H/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:4,5,1,2,3,8,7,6/F:m/rA:18nCCCCCNNN+HHHHHHHHHH/rB:;d1;s3;s4;d2s3;s1s2;s5;s1;s2;s4;s4;s5;s5;s7;s8;s8;s8;/rC:;1.6196,0,0;.3065,-.9519,0;-.2824,-1.7601,0;-.8712,-2.5684,0;1.3079,-.9519,0;.8072,.5907,0;-1.4601,-3.3766,0;-.4756,.1543,0;2.0953,.1539,0;.1218,-2.0546,0;-.6865,-1.4657,0;-.4671,-2.8628,0;-1.2753,-2.2739,0;.8064,1.0907,0;-1.056,-3.671,0;-1.8642,-3.0822,0;-1.7545,-3.7807,0;

Duplicates DB05381_p7_t0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000005250-0000005499/DB05381_p7_t0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000005250-0000005499/DB05381_p7_t0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000005250-0000005499/DB05381_p7_t0.sdf

Formula	C₅H₁₀N₃
MW	112.15
InChIKey	NTYJJOPFIAHURM-RLMNINPONA-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	177.96031
PM7_Total_Energy_ev	-1300.75318
PM7_Electronic_Energy_ev	-6100.14962
PM7_Dipole_Debye	10.3614
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-12.674
PM7_LUMO_Energy_ev	-3.752
PM7_COSMO_Area_square_ang	154.54
PM7_COSMO_Volue_cubic_ang	144.76
PM7_Electron_Affinity_ev	3.752
PM7_Ionization_Energy_ev	12.674
PM7_Energy_Gap_ev	8.922
PM7_Global_Hardness_ev	4.461
PM7_Global_Softness_ev	0.22416498542927596
PM7_Chemical_Potential_ev	-8.213
PM7_Electronigativity_ev	8.213
PM7_Back_Donation_Energy_ev	-1.11525
PM7_Electrophilicity_ev	7.560341739520287
OPENEYE_Name	2-(1~{H}-imidazol-4-yl)ethylammonium
SMILES	c1c(nc[nH]1)CC[NH3+]
Canonical_SMILES	C(c1c[nH]cn1)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/h6-7H/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:4,5,1,2,3,8,7,6/F:m/rA:18nCCCCCNNN+HHHHHHHHHH/rB:;d1;s3;s4;d2s3;s1s2;s5;s1;s2;s4;s4;s5;s5;s7;s8;s8;s8;/rC:;1.6196,0,0;.3065,-.9519,0;-.2824,-1.7601,0;-.8712,-2.5684,0;1.3079,-.9519,0;.8072,.5907,0;-1.4601,-3.3766,0;-.4756,.1543,0;2.0953,.1539,0;.1218,-2.0546,0;-.6865,-1.4657,0;-.4671,-2.8628,0;-1.2753,-2.2739,0;.8064,1.0907,0;-1.056,-3.671,0;-1.8642,-3.0822,0;-1.7545,-3.7807,0;
Duplicates	DB05381_p7_t0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000005250-0000005499/DB05381_p7_t0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000005250-0000005499/DB05381_p7_t0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000005250-0000005499/DB05381_p7_t0.sdf