CompChem-Database: compound details

CompChem-Database: details for selected entry

DB04874_m5_p0 (5229)

Formula H₄N

MW 18.04

InChIKey QGZKDVFQNNGYKY-CHXIQRAQNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 5

Number_Heavy_Atoms 1

Number_Rings 0

Number_Bonds 4

Rotat_Bonds 0

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 1

HB_Donor 1

HB_Acceptor 0

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 0

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 1

Lipinski_Violations 0

XLogP3 0

XLogP -0.13

logP 0.3762

PSA 0

MR 5.9848

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 154.81435

PM7_Total_Energy_ev -233.18405

PM7_Electronic_Energy_ev -493.66342

PM7_Dipole_Debye 0.00121

PM7_Point_Group Td

PM7_HOMO_Energy_ev -24.68

PM7_LUMO_Energy_ev -4.352

PM7_COSMO_Area_square_ang 50.42

PM7_COSMO_Volue_cubic_ang 31.91

PM7_Electron_Affinity_ev 4.352

PM7_Ionization_Energy_ev 24.68

PM7_Energy_Gap_ev 20.328

PM7_Global_Hardness_ev 10.164

PM7_Global_Softness_ev 0.09838646202282567

PM7_Chemical_Potential_ev -14.516

PM7_Electronigativity_ev 14.516

PM7_Back_Donation_Energy_ev -2.541

PM7_Electrophilicity_ev 10.365715072805981

OPENEYE_Name ammonium

SMILES [NH4+]

Canonical_SMILES [NH4+]

InChI 1/H3N/h1H3/p+1/fH4N/h1H/q+1

InChI_3D 1S/H3N/h1H3/p+1

AuxInfo 1/1/N:1/F:m/rA:5nN+HHHH/rB:s1;s1;s1;s1;/rC:;.5,0,0;0,-.5,0;0,.5,0;-.5,0,0;

Duplicates DB04874_m5_p0;DB04996_m7_p0;DB06767_m2_p0;DB06768_m2_p0;DB08858_m3_p0;DB08858_m4_p0;DB09326_p0;DB09501_m1_p0;DB11128_m1_p0;DB11128_m2_p0;DB11128_m3_p0;DB11128_m4_p0;DB11128_m5_p0;DB11128_m6_p0;DB11525_m2_p0;DB13344_m1_p0;DB15925_m2_p0;DB15926_m2_p0;DB15926_m3_p0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004750-0000004999/DB04874_m5_p0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004750-0000004999/DB04874_m5_p0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004750-0000004999/DB04874_m5_p0.sdf

Formula	H₄N
MW	18.04
InChIKey	QGZKDVFQNNGYKY-CHXIQRAQNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	5
Number_Heavy_Atoms	1
Number_Rings	0
Number_Bonds	4
Rotat_Bonds	0
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	1
HB_Donor	1
HB_Acceptor	0
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	0
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	1
Lipinski_Violations	0
XLogP3	0
XLogP	-0.13
logP	0.3762
PSA	0
MR	5.9848
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	154.81435
PM7_Total_Energy_ev	-233.18405
PM7_Electronic_Energy_ev	-493.66342
PM7_Dipole_Debye	0.00121
PM7_Point_Group	Td
PM7_HOMO_Energy_ev	-24.68
PM7_LUMO_Energy_ev	-4.352
PM7_COSMO_Area_square_ang	50.42
PM7_COSMO_Volue_cubic_ang	31.91
PM7_Electron_Affinity_ev	4.352
PM7_Ionization_Energy_ev	24.68
PM7_Energy_Gap_ev	20.328
PM7_Global_Hardness_ev	10.164
PM7_Global_Softness_ev	0.09838646202282567
PM7_Chemical_Potential_ev	-14.516
PM7_Electronigativity_ev	14.516
PM7_Back_Donation_Energy_ev	-2.541
PM7_Electrophilicity_ev	10.365715072805981
OPENEYE_Name	ammonium
SMILES	[NH4+]
Canonical_SMILES	[NH4+]
InChI	1/H3N/h1H3/p+1/fH4N/h1H/q+1
InChI_3D	1S/H3N/h1H3/p+1
AuxInfo	1/1/N:1/F:m/rA:5nN+HHHH/rB:s1;s1;s1;s1;/rC:;.5,0,0;0,-.5,0;0,.5,0;-.5,0,0;
Duplicates	DB04874_m5_p0;DB04996_m7_p0;DB06767_m2_p0;DB06768_m2_p0;DB08858_m3_p0;DB08858_m4_p0;DB09326_p0;DB09501_m1_p0;DB11128_m1_p0;DB11128_m2_p0;DB11128_m3_p0;DB11128_m4_p0;DB11128_m5_p0;DB11128_m6_p0;DB11525_m2_p0;DB13344_m1_p0;DB15925_m2_p0;DB15926_m2_p0;DB15926_m3_p0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004750-0000004999/DB04874_m5_p0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004750-0000004999/DB04874_m5_p0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004750-0000004999/DB04874_m5_p0.sdf