| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | Cc1ccc(cc1C)C(=O)[C@H](C)n2c(=O)n3c4cc(ccc4c(=O)n(c3n2)C)C(=O)NC5CCCC5 |
| Molar mass | 493.2689 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 10.58161 |
| Number of basis functions | 610 |
| Zero Point Vibrational Energy | 0.646746 |
| InChI | InChI=1/C27H35N5O4/c1-15-9-10-18(13-16(15)2)23(33)17(3)32-27(36)31-22-14-19(24(34)28-20-7-5-6-8-20)11-12-21(22)25(35)30(4)26(31)29-32/h11-12,14-18,20H,5-10,13H2,1-4H3,(H,28,34)/t15-,16+,17-,18-/m0/s1/f/h28H |
| Number of occupied orbitals | 132 |
| Energy at 0K | -1613.961382 |
| Input SMILES | O=C(c1ccc2c(c1)n1c(=O)n(nc1n(c2=O)C)[C@H](C(=O)c1ccc(c(c1)C)C)C)NC1CCCC1 |
| Number of orbitals | 610 |
| Number of virtual orbitals | 478 |
| Standard InChI | InChI=1S/C27H35N5O4/c1-15-9-10-18(13-16(15)2)23(33)17(3)32-27(36)31-22-14-19(24(34)28-20-7-5-6-8-20)11-12-21(22)25(35)30(4)26(31)29-32/h11-12,14-18,20H,5-10,13H2,1-4H3,(H,28,34)/t15-,16+,17-,18-/m0/s1 |
| Total Energy | -1613.928946 |
| Entropy | 3.450411D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -1613.928002 |
| Standard InChI Key | InChIKey=SHNFPPLBMOOQFJ-MHORFTMASA-N |
| Final Isomeric SMILES | C[C@H]1CC[C@@H](C[C@H]1C)C(=O)[C@H](C)N2N=C3N(C)C(=O)c4ccc(cc4N3C2=O)C(=O)NC5CCCC5 |
| SMILES | O=C([C@@H](n1nc2n(c1=O)c1cc(ccc1c(=O)n2C)C(=O)NC1CCCC1)C)[C@H]1CC[C@@H]([C@@H](C1)C)C |
| Gibbs energy | -1614.030876 |
| Thermal correction to Energy | 0.679182 |
| Thermal correction to Enthalpy | 0.680127 |
| Thermal correction to Gibbs energy | 0.577252 |
