| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | c1ccc2c(c1)CC(C2)[NH2+][C@H]3CCc4c(sc5c4c(=O)n(cn5)Cc6ccccc6F)C3 |
| Molar mass | 446.17024 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 11.01345 |
| Number of basis functions | 534 |
| Zero Point Vibrational Energy | 0.503879 |
| InChI | InChI=1/C26H25FN3OS/c27-22-8-4-3-7-18(22)14-30-15-28-25-24(26(30)31)21-10-9-19(13-23(21)32-25)29-20-11-16-5-1-2-6-17(16)12-20/h1-8,15,19-20H,9-14,29H2/t19-/m0/s1 |
| Number of occupied orbitals | 117 |
| Energy at 0K | -1733.63179 |
| Input SMILES | Fc1ccccc1Cn1cnc2c(c1=O)c1CC[C@@H](Cc1s2)[NH2+]C1Cc2c(C1)cccc2 |
| Number of orbitals | 534 |
| Number of virtual orbitals | 417 |
| Standard InChI | InChI=1S/C26H25FN3OS/c27-22-8-4-3-7-18(22)14-30-15-28-25-24(26(30)31)21-10-9-19(13-23(21)32-25)29-20-11-16-5-1-2-6-17(16)12-20/h1-8,15,19-20H,9-14,29H2/t19-/m0/s1 |
| Total Energy | -1733.607335 |
| Entropy | 2.805970D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -1733.606391 |
| Standard InChI Key | InChIKey=PUMFHAONWCEJQV-IBGZPJMESA-N |
| Final Isomeric SMILES | F[C]1[CH][CH][CH][CH][C]1CN2C=N[C]3SC4=C(CC[C@@H](C4)[NH2]C5C[C]6[CH][CH][CH][CH][C]6C5)[C]3C2=O |
| SMILES | F[C]1[CH][CH][CH][CH][C]1CN1C=[N][C]2[C]([C]3=C(S2)C[C@H](CC3)[NH2][C@@H]2C[C]3[C]([CH][CH][CH][CH]3)C2)C1=O |
| Gibbs energy | -1733.690051 |
| Thermal correction to Energy | 0.528334 |
| Thermal correction to Enthalpy | 0.529278 |
| Thermal correction to Gibbs energy | 0.445619 |
