| ChEBI7396_p0_t1 (3294) |
| Formula | C18H21N4O6 |
| MW | 389.39 |
| InChIKey | KFMQXGKSRXQOOG-RBNRWUBDNA-O |
| Entry_Date | 2023-11-01 |
| Net_Charge | 1 |
| Number_Atoms | 49 |
| Number_Heavy_Atoms | 28 |
| Number_Rings | 2 |
| Number_Bonds | 50 |
| Rotat_Bonds | 8 |
| Unbranched_Chain | 3 |
| Chiral_Centers | 1 |
| ONatoms | 10 |
| HB_Donor | 1 |
| HB_Acceptor | 5 |
| OpenEye_HB_Donors | 3 |
| OpenEye_HB_Acceptors | 5 |
| Lipinski_HB_Donors | 1 |
| Lipinski_HB_Acceptors | 10 |
| Lipinski_Violations | 0 |
| XLogP3 | 0 |
| XLogP | 2.98 |
| logP | 3.2512 |
| PSA | 148.82 |
| MR | 107.816 |
| ABS | 0.55 |
| Solubility | highly |
| Aggregator | Pass |
| PM7_Heat_of_Formation_kcal_per_mol | 113.30201 |
| PM7_Total_Energy_ev | -4997.59897 |
| PM7_Electronic_Energy_ev | -39916.6939 |
| PM7_Dipole_Debye | 24.66376 |
| PM7_Point_Group | C1 |
| PM7_HOMO_Energy_ev | -11.579 |
| PM7_LUMO_Energy_ev | -4.478 |
| PM7_COSMO_Area_square_ang | 372.74 |
| PM7_COSMO_Volue_cubic_ang | 456.54 |
| PM7_Electron_Affinity_ev | 4.478 |
| PM7_Ionization_Energy_ev | 11.579 |
| PM7_Energy_Gap_ev | 7.101 |
| PM7_Global_Hardness_ev | 3.5505 |
| PM7_Global_Softness_ev | 0.2816504717645402 |
| PM7_Chemical_Potential_ev | -8.0285 |
| PM7_Electronigativity_ev | 8.0285 |
| PM7_Back_Donation_Energy_ev | -0.887625 |
| PM7_Electrophilicity_ev | 9.077145789325447 |
| OPENEYE_Name | [(1~{S})-1-methoxycarbonyl-4-(4-nitro-~{N}-(4-nitrophenyl)anilino)butyl]ammonium |
| SMILES | c1cc(ccc1N(c2ccc(cc2)N(=O)=O)CCCC(C(=O)OC)[NH3+])N(=O)=O |
| Canonical_SMILES | COC(=O)[C@H](CCCN(c1ccc(cc1)N(=O)=O)c1ccc(cc1)N(=O)=O)[NH3+] |
| InChI | 1/C18H20N4O6/c1-28-18(23)17(19)3-2-12-20(13-4-8-15(9-5-13)21(24)25)14-6-10-16(11-7-14)22(26)27/h4-11,17H,2-3,12,19H2,1H3/p+1/fC18H21N4O6/h19H/q+1 |
| InChI_3D | 1S/C18H20N4O6/c1-28-18(23)17(19)3-2-12-20(13-4-8-15(9-5-13)21(24)25)14-6-10-16(11-7-14)22(26)27/h4-11,17H,2-3,12,19H2,1H3/p+1/t17-/m0/s1 |
| AuxInfo | 1/1/N:14,15,16,1,2,3,4,5,6,7,8,17,9,10,11,12,18,13,22,19,20,21,23,24,25,26,27,28/E:(4,5,6,7)(8,9,10,11)(13,14)(15,16)(21,22)(24,25,26,27)/F:m/E:m/CRV:21.5,22.5/rA:49cCCCCCCCCCCCCCCCCCCNNNN+OOOOOOHHHHHHHHHHHHHHHHHHHHH/rB:;;;d1;s2;d3;s4;s1d2;s3d4;s5d6;s7d8;;;;s15;s15;s13s16;s9s10s17;s11;s12;s18;d13;d20;d20;d21;d21;s13s14;s1;s2;s3;s4;s5;s6;s7;s8;s14;s14;s14;s15;s15;s16;s16;s17;s17;s18;s22;s22;s22;/rC:-.8675,.4975,0;.8675,.4975,0;-1.7306,-1.7475,0;-.8631,-3.25,0;-.8675,1.5027,0;.8675,1.5027,0;-2.6012,-2.2501,0;-1.7337,-3.7526,0;;-.866,-2.25,0;0,2.0104,0;-2.6071,-3.2552,0;3.9641,-2.884,0;5.4641,-2.0179,0;1.7321,-2.75,0;2.5981,-3.25,0;.866,-2.25,0;3.4641,-3.75,0;0,-1.75,0;0,3.0104,0;-3.4731,-3.7552,0;4.3301,-4.25,0;3.4641,-2.0179,0;-.866,3.5104,0;.866,3.5104,0;-4.3391,-3.2552,0;-3.4731,-4.7552,0;4.9641,-2.884,0;-1.3001,.2469,0;1.3001,.2469,0;-1.7299,-1.2475,0;-.4297,-3.4994,0;-1.3012,1.7514,0;1.3012,1.7514,0;-3.0334,-1.9988,0;-1.7322,-4.2526,0;5.8971,-2.2679,0;5.0311,-1.7679,0;5.7141,-1.5849,0;1.9821,-2.317,0;1.4821,-3.183,0;2.3481,-3.683,0;2.8481,-2.817,0;1.116,-1.817,0;.616,-2.683,0;3.2141,-4.183,0;4.0801,-4.683,0;4.5801,-3.817,0;4.7631,-4.5,0; |
| Duplicates | ChEBI7396_p0_t1;ChEBI7396_p7_t0;ChEBI7396_p7_t1 |
| mol2_Path | /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000007250-0000007499/ChEBI7396_p0_t1.mol2 |
| pdbqt_Path | /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000007250-0000007499/ChEBI7396_p0_t1.pdbqt |
| sdf_Path | /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000007250-0000007499/ChEBI7396_p0_t1.sdf |