| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | c1ccc(c(c1)C(=O)Nc2ccc(cc2)N3CCC(CC3)[NH2+]C[C@@H]4CCCN(C4)c5ncccn5)F |
| Molar mass | 489.27781 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 11.12256 |
| Number of basis functions | 608 |
| Zero Point Vibrational Energy | 0.642538 |
| InChI | InChI=1/C28H34FN6O/c29-26-7-2-1-6-25(26)27(36)33-23-8-10-24(11-9-23)34-17-12-22(13-18-34)32-19-21-5-3-16-35(20-21)28-30-14-4-15-31-28/h1-2,4,6-11,14-15,21-22H,3,5,12-13,16-20,32H2,(H,33,36)/t21-/m0/s1/f/h33H |
| Number of occupied orbitals | 130 |
| Energy at 0K | -1580.293296 |
| Input SMILES | O=C(c1ccccc1F)Nc1ccc(cc1)N1CCC(CC1)[NH2+]C[C@@H]1CCCN(C1)c1ncccn1 |
| Number of orbitals | 608 |
| Number of virtual orbitals | 478 |
| Standard InChI | InChI=1S/C28H34FN6O/c29-26-7-2-1-6-25(26)27(36)33-23-8-10-24(11-9-23)34-17-12-22(13-18-34)32-19-21-5-3-16-35(20-21)28-30-14-4-15-31-28/h1-2,4,6-11,14-15,21-22H,3,5,12-13,16-20,32H2,(H,33,36)/t21-/m0/s1 |
| Total Energy | -1580.263473 |
| Entropy | 3.346034D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -1580.262529 |
| Standard InChI Key | InChIKey=SWTNELNQIOCPRL-NRFANRHFSA-N |
| Final Isomeric SMILES | F[C]1[CH][CH][CH][CH][C]1C(=O)N[C]2[CH][CH][C]([CH][CH]2)N3CCC(CC3)[NH2]C[C@@H]4CCCN(C4)[C]5[N][CH][CH][CH][N]5 |
| SMILES | O=C([C]1[CH][CH][CH][CH][C]1F)N[C]1[CH][CH][C]([CH][CH]1)[N@@]1CC[C@H](CC1)[NH2]C[C@@H]1CCC[N@@](C1)[C]1[N][CH][CH][CH][N]1 |
| Gibbs energy | -1580.362291 |
| Thermal correction to Energy | 0.67236 |
| Thermal correction to Enthalpy | 0.673305 |
| Thermal correction to Gibbs energy | 0.573542 |
