| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | C[C@H]1CN(C[C@@H](O1)C)c2nc3c(n2C[C@@H](C)CSc4nnnn4c5ccccc5)c(=O)[nH]c(=O)n3C |
| Molar mass | 511.21141 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 11.50434 |
| Number of basis functions | 602 |
| Zero Point Vibrational Energy | 0.569092 |
| InChI | InChI=1/C23H37N9O3S/c1-14(13-36-23-26-27-28-32(23)17-8-6-5-7-9-17)10-31-18-19(29(4)22(34)25-20(18)33)24-21(31)30-11-15(2)35-16(3)12-30/h5-9,14-16,18-19,21,23-24,26-28H,10-13H2,1-4H3,(H,25,33,34)/t14-,15+,16+,18-,19-,21+,23-/m1/s1/f/h25H |
| Number of occupied orbitals | 135 |
| Energy at 0K | -1999.426552 |
| Input SMILES | C[C@H](Cn1c(nc2c1c(=O)[nH]c(=O)n2C)N1C[C@H](C)O[C@H](C1)C)CSc1nnnn1c1ccccc1 |
| Number of orbitals | 602 |
| Number of virtual orbitals | 467 |
| Standard InChI | InChI=1S/C23H37N9O3S/c1-14(13-36-23-26-27-28-32(23)17-8-6-5-7-9-17)10-31-18-19(29(4)22(34)25-20(18)33)24-21(31)30-11-15(2)35-16(3)12-30/h5-9,14-16,18-19,21,23-24,26-28H,10-13H2,1-4H3,(H,25,33,34)/t14-,15+,16+,18-,19-,21+,23-/m1/s1 |
| Total Energy | -1999.394774 |
| Entropy | 3.417978D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -1999.39383 |
| Standard InChI Key | InChIKey=MXFXOBLWYLBNGB-NNIZNCSESA-N |
| Final Isomeric SMILES | C[C@@H](CS[C@@H]1NNNN1c2ccccc2)CN3[C@@H](N[C@H]4[C@@H]3C(=O)NC(=O)N4C)N5C[C@H](C)O[C@@H](C)C5 |
| SMILES | C[C@H](CN1[C@@H](N[C@H]2[C@@H]1C(=O)NC(=O)N2C)N1C[C@H](C)O[C@H](C1)C)CS[C@@H]1NNNN1c1ccccc1 |
| Gibbs energy | -1999.495737 |
| Thermal correction to Energy | 0.60087 |
| Thermal correction to Enthalpy | 0.601814 |
| Thermal correction to Gibbs energy | 0.499907 |
