| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | Cc1ccc(c(c1)N([C@@H](c2ccc(o2)C)C(=O)NC[C@H]3CCCO3)C(=O)c4c(c(ns4)C(=O)N)N)C |
| Molar mass | 511.18894 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 10.15902 |
| Number of basis functions | 602 |
| Zero Point Vibrational Energy | 0.563313 |
| InChI | InChI=1/C25H33N5O5S/c1-13-6-7-14(2)17(11-13)30(25(33)22-19(26)20(23(27)31)29-36-22)21(18-9-8-15(3)35-18)24(32)28-12-16-5-4-10-34-16/h6-9,11,16,19-22,29H,4-5,10,12,26H2,1-3H3,(H2,27,31)(H,28,32)/t16-,19-,20+,21+,22-/m1/s1/f/h28H,27H2 |
| Number of occupied orbitals | 135 |
| Energy at 0K | -2007.117071 |
| Input SMILES | Cc1ccc(c(c1)N(C(=O)c1snc(c1N)C(=O)N)[C@@H](c1ccc(o1)C)C(=O)NC[C@H]1CCCO1)C |
| Number of orbitals | 602 |
| Number of virtual orbitals | 467 |
| Standard InChI | InChI=1S/C25H33N5O5S/c1-13-6-7-14(2)17(11-13)30(25(33)22-19(26)20(23(27)31)29-36-22)21(18-9-8-15(3)35-18)24(32)28-12-16-5-4-10-34-16/h6-9,11,16,19-22,29H,4-5,10,12,26H2,1-3H3,(H2,27,31)(H,28,32)/t16-,19-,20+,21+,22-/m1/s1 |
| Total Energy | -2007.083268 |
| Entropy | 3.577059D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -2007.082323 |
| Standard InChI Key | InChIKey=ZXOKLLUYXWOOHM-QAGBHRCTSA-N |
| Final Isomeric SMILES | Cc1oc(cc1)[C@H](N(C(=O)[C@@H]2SN[C@@H]([C@H]2N)C(N)=O)c3cc(C)ccc3C)C(=O)NC[C@H]4CCCO4 |
| SMILES | Cc1ccc(c(c1)N([C@@H](c1ccc(o1)C)C(=O)NC[C@H]1CCCO1)C(=O)[C@@H]1SN[C@@H]([C@H]1N)C(=O)N)C |
| Gibbs energy | -2007.188973 |
| Thermal correction to Energy | 0.597117 |
| Thermal correction to Enthalpy | 0.598061 |
| Thermal correction to Gibbs energy | 0.491411 |
