| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | Cc1ccc(cc1)[C@H](C(=O)NC[C@@H]2CCCO2)N(c3ccc(cc3)F)C(=O)c4c(c(ns4)C(=O)N)N |
| Molar mass | 511.16895 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 10.13289 |
| Number of basis functions | 596 |
| Zero Point Vibrational Energy | 0.527505 |
| InChI | InChI=1/C25H30FN5O4S/c1-14-4-6-15(7-5-14)21(24(33)29-13-18-3-2-12-35-18)31(17-10-8-16(26)9-11-17)25(34)22-19(27)20(23(28)32)30-36-22/h4-11,18-22,30H,2-3,12-13,27H2,1H3,(H2,28,32)(H,29,33)/t18-,19+,20-,21+,22+/m0/s1/f/h29H,28H2 |
| Number of occupied orbitals | 134 |
| Energy at 0K | -2029.998508 |
| Input SMILES | Cc1ccc(cc1)[C@@H](N(C(=O)c1snc(c1N)C(=O)N)c1ccc(cc1)F)C(=O)NC[C@@H]1CCCO1 |
| Number of orbitals | 596 |
| Number of virtual orbitals | 462 |
| Standard InChI | InChI=1S/C25H30FN5O4S/c1-14-4-6-15(7-5-14)21(24(33)29-13-18-3-2-12-35-18)31(17-10-8-16(26)9-11-17)25(34)22-19(27)20(23(28)32)30-36-22/h4-11,18-22,30H,2-3,12-13,27H2,1H3,(H2,28,32)(H,29,33)/t18-,19+,20-,21+,22+/m0/s1 |
| Total Energy | -2029.966372 |
| Entropy | 3.488009D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -2029.965428 |
| Standard InChI Key | InChIKey=MTVSSSIODJTAFM-MLBCHFTJSA-N |
| Final Isomeric SMILES | Cc1ccc(cc1)[C@@H](N(C(=O)[C@@H]2SN[C@@H]([C@H]2N)C(N)=O)c3ccc(F)cc3)C(=O)NC[C@@H]4CCCO4 |
| SMILES | Cc1ccc(cc1)[C@@H](N(C(=O)[C@@H]1SN[C@@H]([C@H]1N)C(=O)N)c1ccc(cc1)F)C(=O)NC[C@@H]1CCCO1 |
| Gibbs energy | -2030.069423 |
| Thermal correction to Energy | 0.559641 |
| Thermal correction to Enthalpy | 0.560585 |
| Thermal correction to Gibbs energy | 0.45659 |
