| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | c1ccc2c(c1)c(c[nH]2)[C@@H](C(=O)NC3CCCC3)N(Cc4ccco4)C(=O)c5c(c(ns5)C(=O)N)N |
| Molar mass | 506.17363 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 9.50921 |
| Number of basis functions | 596 |
| Zero Point Vibrational Energy | 0.532627 |
| InChI | InChI=1/C25H30N6O4S/c26-19-20(23(27)32)30-36-22(19)25(34)31(13-15-8-5-11-35-15)21(24(33)29-14-6-1-2-7-14)17-12-28-18-10-4-3-9-16(17)18/h3-5,8-12,14,19-22,28,30H,1-2,6-7,13,26H2,(H2,27,32)(H,29,33)/t19-,20+,21-,22-/m0/s1/f/h29H,27H2 |
| Number of occupied orbitals | 133 |
| Energy at 0K | -1984.979258 |
| Input SMILES | O=C([C@H](c1c[nH]c2c1cccc2)N(C(=O)c1snc(c1N)C(=O)N)Cc1ccco1)NC1CCCC1 |
| Number of orbitals | 596 |
| Number of virtual orbitals | 463 |
| Standard InChI | InChI=1S/C25H30N6O4S/c26-19-20(23(27)32)30-36-22(19)25(34)31(13-15-8-5-11-35-15)21(24(33)29-14-6-1-2-7-14)17-12-28-18-10-4-3-9-16(17)18/h3-5,8-12,14,19-22,28,30H,1-2,6-7,13,26H2,(H2,27,32)(H,29,33)/t19-,20+,21-,22-/m0/s1 |
| Total Energy | -1984.948301 |
| Entropy | 3.389167D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -1984.947357 |
| Standard InChI Key | InChIKey=YMJDGPQFOSECSI-LRSLUSHPSA-N |
| Final Isomeric SMILES | N[C@H]1[C@@H](NS[C@@H]1C(=O)N(Cc2occc2)[C@H](C(=O)NC3CCCC3)c4c[nH]c5ccccc45)C(N)=O |
| SMILES | O=C([C@H](c1c[nH]c2c1cccc2)N(C(=O)[C@H]1SN[C@H]([C@@H]1N)C(=O)N)Cc1ccco1)NC1CCCC1 |
| Gibbs energy | -1985.048405 |
| Thermal correction to Energy | 0.563585 |
| Thermal correction to Enthalpy | 0.564529 |
| Thermal correction to Gibbs energy | 0.46348 |
