| Formula | H3N |
| MW | 17.03 |
| InChIKey | QGZKDVFQNNGYKY-UHFFFAOYNA-N |
| Entry_Date | 2023-11-01 |
| Net_Charge | 0 |
| Number_Atoms | 4 |
| Number_Heavy_Atoms | 1 |
| Number_Rings | 0 |
| Number_Bonds | 3 |
| Rotat_Bonds | 0 |
| Unbranched_Chain | 1 |
| Chiral_Centers | 0 |
| ONatoms | 1 |
| HB_Donor | 1 |
| HB_Acceptor | 0 |
| OpenEye_HB_Donors | 3 |
| OpenEye_HB_Acceptors | 1 |
| Lipinski_HB_Donors | 1 |
| Lipinski_HB_Acceptors | 1 |
| Lipinski_Violations | 0 |
| XLogP3 | 0 |
| XLogP | -0.13 |
| logP | 0.3239 |
| PSA | 3.24 |
| MR | 4.7271 |
| ABS | 0.55 |
| Solubility | highly |
| Aggregator | Pass |
| PM7_Heat_of_Formation_kcal_per_mol | -3.35853 |
| PM7_Total_Energy_ev | -226.7138 |
| PM7_Electronic_Energy_ev | -412.21843 |
| PM7_Dipole_Debye | 2.45826 |
| PM7_Point_Group | C3v |
| PM7_HOMO_Energy_ev | -10.501 |
| PM7_LUMO_Energy_ev | 4.518 |
| PM7_COSMO_Area_square_ang | 47.87 |
| PM7_COSMO_Volue_cubic_ang | 30.06 |
| PM7_Electron_Affinity_ev | -4.518 |
| PM7_Ionization_Energy_ev | 10.501 |
| PM7_Energy_Gap_ev | 15.019 |
| PM7_Global_Hardness_ev | 7.5095 |
| PM7_Global_Softness_ev | 0.13316465809974032 |
| PM7_Chemical_Potential_ev | -2.9915 |
| PM7_Electronigativity_ev | 2.9915 |
| PM7_Back_Donation_Energy_ev | -1.877375 |
| PM7_Electrophilicity_ev | 0.5958500732405619 |
| OPENEYE_Name | ammonia |
| SMILES | N |
| Canonical_SMILES | N |
| InChI | 1/H3N/h1H3 |
| InChI_3D | 1S/H3N/h1H3 |
| AuxInfo | 1/0/N:1/rA:4nNHHH/rB:s1;s1;s1;/rC:;.5,0,0;-.25,-.433,0;-.25,.433,0; |
| Duplicates | ChEBI18219_m1_p7;ChEBI29240_p7;ChEBI29340_s0;ChEBI29351_p7;ChEBI29352_p7;ChEBI29421_s0;ChEBI29422_s0;ChEBI30067_m2_p7;ChEBI30067_m3_p7;ChEBI30067_m4_p7;ChEBI30067_m5_p7;ChEBI30068_m2_p7;ChEBI30068_m3_p7;ChEBI30068_m4_p7;ChEBI31206_m1_p7;ChEBI50989_m2_p7;ChEBI59604_m2_p7;ChEBI59604_m3_p7;ChEBI60124_m2_p7;ChEBI60124_m3_p7;ChEBI60128_m2_p7;ChEBI60128_m3_p7;ChEBI60128_m4_p7;ChEBI60132_m2_p7;ChEBI60132_m3_p7;ChEBI60134_m2_p7;ChEBI60134_m3_p7;ChEBI60142_m2_p7;ChEBI60142_m3_p7;ChEBI60147_m2_p7;ChEBI60147_m3_p7;ChEBI60149_m2_p7;ChEBI60149_m3_p7;ChEBI62946_m1_p7;ChEBI62946_m3_p7;ChEBI62947_m1_p7;ChEBI62982_m1_p7;ChEBI63037_m2_p7;ChEBI63037_m3_p7;ChEBI63037_m4_p7;ChEBI63038_m2_p7;ChEBI63040_m1_p7;ChEBI63050_m1_p7;ChEBI63051_m2_p7;ChEBI63051_m3_p7;ChEBI63075_m2_p7;ChEBI63075_m3_p7;ChEBI63076_m2_p7;ChEBI63076_m3_p7;ChEBI66871_m1_p7;ChEBI74834_m2_p7;ChEBI74834_m3_p7;ChEBI76181_m1_p7;ChEBI76181_m3_p7;ChEBI76243_m1_p7;ChEBI76243_m3_p7;ChEBI81754_m2_p7;ChEBI81754_m3_p7;ChEBI81835_m2;ChEBI81864_m2_p7;ChEBI81950_m2_p7;ChEBI85364_m2_p7;ChEBI86149_m1_p7;ChEBI86149_m3_p7;ChEBI86151_m1_p7;ChEBI86151_m3_p7;ChEBI86244_m2_p7;ChEBI86244_m3_p7;ChEBI86244_m4_p7;ChEBI86244_m5_p7;ChEBI86244_m6_p7;ChEBI86244_m7_p7;ChEBI87398_m1_p7;ChEBI87398_m3_p7;ChEBI87398_m4_p7;ChEBI91240_m2_p7;ChEBI91240_m4_p7;ChEBI91241_m2_p7;ChEBI91241_m3_p7;ChEBI91249_m2_p7;ChEBI91249_m3_p7;ChEBI124988_m1_p7;ChEBI124988_m2_p7;ChEBI131378_m10_p7;ChEBI131378_m12_p7;ChEBI133230_m1_p7;ChEBI133231_m1_p7;ChEBI135980;ChEBI138824_m2_p7;ChEBI138824_m3_p7;ChEBI139501_m2_p7;ChEBI139501_m3_p7;ChEBI142832_m2_p7;ChEBI142860_m2_p7;ChEBI147371_m2_p7;ChEBI147372_m2_p7;ChEBI147388_m2_p7;ChEBI147389_m2_p7;ChEBI147402_m1_p7;ChEBI147402_m3_p7;ChEBI147408_m2_p7;ChEBI147408_m3_p7;ChEBI147408_m4_p7;ChEBI147408_m5_p7;ChEBI147408_m6_p7;ChEBI147419_m1_p7;ChEBI147419_m2_p7;ChEBI149425_m3_p7;ChEBI149427_m3_p7;ChEBI149428_m3_p7;ChEBI156543_m2_p7;ChEBI156543_m3_p7;ChEBI156555_m2_p7;ChEBI176791_m2_p7;ChEBI183171_m2_p7;ChEBI184335_m2_p7;ChEBI185255_m16_p7;ChEBI186946_m2_p7;ChEBI186946_m3_p7;ChEBI188326_m1_p7;ChEBI189929_m2_p7 |
| mol2_Path | /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000018000-0000018249/ChEBI18219_m1_p7.mol2 |
| pdbqt_Path | /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000018000-0000018249/ChEBI18219_m1_p7.pdbqt |
| sdf_Path | /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000018000-0000018249/ChEBI18219_m1_p7.sdf |