| Formula | H4N |
| MW | 18.04 |
| InChIKey | QGZKDVFQNNGYKY-CHXIQRAQNA-O |
| Entry_Date | 2023-11-01 |
| 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 | ChEBI18219_m1_p0;ChEBI29240_p0;ChEBI29351_p0;ChEBI29352_p0;ChEBI30067_m2_p0;ChEBI30067_m3_p0;ChEBI30067_m4_p0;ChEBI30067_m5_p0;ChEBI30068_m2_p0;ChEBI30068_m3_p0;ChEBI30068_m4_p0;ChEBI31206_m1_p0;ChEBI50989_m2_p0;ChEBI59604_m2_p0;ChEBI59604_m3_p0;ChEBI60124_m2_p0;ChEBI60124_m3_p0;ChEBI60128_m2_p0;ChEBI60128_m3_p0;ChEBI60128_m4_p0;ChEBI60132_m2_p0;ChEBI60132_m3_p0;ChEBI60134_m2_p0;ChEBI60134_m3_p0;ChEBI60142_m2_p0;ChEBI60142_m3_p0;ChEBI60147_m2_p0;ChEBI60147_m3_p0;ChEBI60149_m2_p0;ChEBI60149_m3_p0;ChEBI62946_m1_p0;ChEBI62946_m3_p0;ChEBI62947_m1_p0;ChEBI62982_m1_p0;ChEBI63037_m2_p0;ChEBI63037_m3_p0;ChEBI63037_m4_p0;ChEBI63038_m2_p0;ChEBI63040_m1_p0;ChEBI63050_m1_p0;ChEBI63051_m2_p0;ChEBI63051_m3_p0;ChEBI63075_m2_p0;ChEBI63075_m3_p0;ChEBI63076_m2_p0;ChEBI63076_m3_p0;ChEBI66871_m1_p0;ChEBI74834_m2_p0;ChEBI74834_m3_p0;ChEBI76181_m1_p0;ChEBI76181_m3_p0;ChEBI76243_m1_p0;ChEBI76243_m3_p0;ChEBI81754_m2_p0;ChEBI81754_m3_p0;ChEBI81864_m2_p0;ChEBI81950_m2_p0;ChEBI85364_m2_p0;ChEBI86149_m1_p0;ChEBI86149_m3_p0;ChEBI86151_m1_p0;ChEBI86151_m3_p0;ChEBI86244_m2_p0;ChEBI86244_m3_p0;ChEBI86244_m4_p0;ChEBI86244_m5_p0;ChEBI86244_m6_p0;ChEBI86244_m7_p0;ChEBI87398_m1_p0;ChEBI87398_m3_p0;ChEBI87398_m4_p0;ChEBI91240_m2_p0;ChEBI91240_m4_p0;ChEBI91241_m2_p0;ChEBI91241_m3_p0;ChEBI91249_m2_p0;ChEBI91249_m3_p0;ChEBI124988_m1_p0;ChEBI124988_m2_p0;ChEBI131378_m10_p0;ChEBI131378_m12_p0;ChEBI133230_m1_p0;ChEBI133231_m1_p0;ChEBI138824_m2_p0;ChEBI138824_m3_p0;ChEBI139501_m2_p0;ChEBI139501_m3_p0;ChEBI142832_m2_p0;ChEBI142860_m2_p0;ChEBI147371_m2_p0;ChEBI147372_m2_p0;ChEBI147388_m2_p0;ChEBI147389_m2_p0;ChEBI147402_m1_p0;ChEBI147402_m3_p0;ChEBI147408_m2_p0;ChEBI147408_m3_p0;ChEBI147408_m4_p0;ChEBI147408_m5_p0;ChEBI147408_m6_p0;ChEBI147419_m1_p0;ChEBI147419_m2_p0;ChEBI149425_m3_p0;ChEBI149427_m3_p0;ChEBI149428_m3_p0;ChEBI156543_m2_p0;ChEBI156543_m3_p0;ChEBI156555_m2_p0;ChEBI176791_m2_p0;ChEBI183171_m2_p0;ChEBI184335_m2_p0;ChEBI185255_m16_p0;ChEBI186946_m2_p0;ChEBI186946_m3_p0;ChEBI188326_m1_p0;ChEBI189929_m2_p0 |
| mol2_Path | /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000018000-0000018249/ChEBI18219_m1_p0.mol2 |
| pdbqt_Path | /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000018000-0000018249/ChEBI18219_m1_p0.pdbqt |
| sdf_Path | /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000018000-0000018249/ChEBI18219_m1_p0.sdf |