| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | c1cc(sc1)c2cc(n3c(n2)cc(n3)C(=O)Nc4ccn(n4)C56CC7CC(C5)CC(C7)C6)C(F)(F)F |
| Molar mass | 512.16062 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 9.53289 |
| Number of basis functions | 590 |
| Zero Point Vibrational Energy | 0.497234 |
| InChI | InChI=1/C25H27F3N6OS/c26-25(27,28)20-9-17(19-2-1-5-36-19)29-22-10-18(31-34(20)22)23(35)30-21-3-4-33(32-21)24-11-14-6-15(12-24)8-16(7-14)13-24/h1-5,9,14-16,18,22,31H,6-8,10-13H2,(H,30,32,35)/t14-,15+,16-,18-,22-,24-/m0/s1/f/h30H |
| Number of occupied orbitals | 133 |
| Energy at 0K | -2056.987469 |
| Input SMILES | O=C(c1nn2c(c1)nc(cc2C(F)(F)F)c1cccs1)Nc1ccn(n1)C12CC3CC(C2)CC(C1)C3 |
| Number of orbitals | 590 |
| Number of virtual orbitals | 457 |
| Standard InChI | InChI=1S/C25H27F3N6OS/c26-25(27,28)20-9-17(19-2-1-5-36-19)29-22-10-18(31-34(20)22)23(35)30-21-3-4-33(32-21)24-11-14-6-15(12-24)8-16(7-14)13-24/h1-5,9,14-16,18,22,31H,6-8,10-13H2,(H,30,32,35)/t14-,15+,16-,18-,22-,24-/m0/s1 |
| Total Energy | -2056.96106 |
| Entropy | 2.985075D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -2056.960116 |
| Standard InChI Key | InChIKey=DODQQRIIEMASOF-UKFVZVRYSA-N |
| Final Isomeric SMILES | FC(F)(F)C1=CC(=N[C@@H]2C[C@H](NN12)C(=O)Nc3ccn(n3)C45CC6CC(CC(C6)C4)C5)c7sccc7 |
| SMILES | O=C([C@@H]1C[C@@H]2N(N1)C(=CC(=N2)c1cccs1)C(F)(F)F)Nc1ccn(n1)[C@]12C[C@H]3C[C@@H](C2)C[C@@H](C1)C3 |
| Gibbs energy | -2057.049116 |
| Thermal correction to Energy | 0.523643 |
| Thermal correction to Enthalpy | 0.524588 |
| Thermal correction to Gibbs energy | 0.435587 |
