| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | CCC(C)(C)NC(=O)[C@@H](c1ccc2c(c1)cccn2)N(C3CCCC3)C(=O)c4c(c(ns4)C(=O)N)N |
| Molar mass | 508.22566 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 10.44882 |
| Number of basis functions | 608 |
| Zero Point Vibrational Energy | 0.604328 |
| InChI | InChI=1/C26H40N6O3S/c1-4-26(2,3)30-24(34)21(16-11-12-18-15(14-16)8-7-13-29-18)32(17-9-5-6-10-17)25(35)22-19(27)20(23(28)33)31-36-22/h7-8,11-12,14-15,17-22,29,31H,4-6,9-10,13,27H2,1-3H3,(H2,28,33)(H,30,34)/t15-,18-,19+,20-,21-,22+/m1/s1/f/h30H,28H2 |
| Number of occupied orbitals | 135 |
| Energy at 0K | -1951.431975 |
| Input SMILES | CCC(NC(=O)[C@H](N(C(=O)c1snc(c1N)C(=O)N)C1CCCC1)c1ccc2c(c1)cccn2)(C)C |
| Number of orbitals | 608 |
| Number of virtual orbitals | 473 |
| Standard InChI | InChI=1S/C26H40N6O3S/c1-4-26(2,3)30-24(34)21(16-11-12-18-15(14-16)8-7-13-29-18)32(17-9-5-6-10-17)25(35)22-19(27)20(23(28)33)31-36-22/h7-8,11-12,14-15,17-22,29,31H,4-6,9-10,13,27H2,1-3H3,(H2,28,33)(H,30,34)/t15-,18-,19+,20-,21-,22+/m1/s1 |
| Total Energy | -1951.399843 |
| Entropy | 3.354117D-04 |
| Number of imaginary frequencies | 1 |
| Enthalpy | -1951.398899 |
| Standard InChI Key | InChIKey=VBDVEMFAJORBHU-NBGCZEHBSA-N |
| Final Isomeric SMILES | CCC(C)(C)NC(=O)[C@H](N(C1CCCC1)C(=O)[C@H]2SN[C@H]([C@@H]2N)C(N)=O)C3=C[C@H]4C=CCN[C@@H]4C=C3 |
| SMILES | CCC(NC(=O)[C@H](N(C(=O)[C@H]1SN[C@H]([C@@H]1N)C(=O)N)C1CCCC1)C1=C[C@@H]2[C@@H](C=C1)NCC=C2)(C)C |
| Gibbs energy | -1951.498902 |
| Thermal correction to Energy | 0.636461 |
| Thermal correction to Enthalpy | 0.637405 |
| Thermal correction to Gibbs energy | 0.537401 |
