| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | CC1(CC(CC([NH2+]1)(C)C)NC(=O)CSc2nnc(n2c3ccccc3)CNc4ccccc4OC)C |
| Molar mass | 509.26987 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 9.30459 |
| Number of basis functions | 618 |
| Zero Point Vibrational Energy | 0.668769 |
| InChI | InChI=1/C27H39N6O2S/c1-26(2)15-19(16-27(3,4)32-26)29-24(34)18-36-25-31-30-23(33(25)20-11-7-6-8-12-20)17-28-21-13-9-10-14-22(21)35-5/h6-14,19,25,28,31H,15-18,32H2,1-5H3,(H,29,34)/t25-/m0/s1/f/h29H |
| Number of occupied orbitals | 136 |
| Energy at 0K | -1917.038957 |
| Input SMILES | COc1ccccc1NCc1nnc(n1c1ccccc1)SCC(=O)NC1CC(C)(C)[NH2+]C(C1)(C)C |
| Number of orbitals | 618 |
| Number of virtual orbitals | 482 |
| Standard InChI | InChI=1S/C27H39N6O2S/c1-26(2)15-19(16-27(3,4)32-26)29-24(34)18-36-25-31-30-23(33(25)20-11-7-6-8-12-20)17-28-21-13-9-10-14-22(21)35-5/h6-14,19,25,28,31H,15-18,32H2,1-5H3,(H,29,34)/t25-/m0/s1 |
| Total Energy | -1917.00512 |
| Entropy | 3.590307D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -1917.004176 |
| Standard InChI Key | InChIKey=CMDWGWREGJHYSC-VWLOTQADSA-N |
| Final Isomeric SMILES | COc1ccccc1NCC2=NN[C@H](SCC(=O)NC3CC(C)(C)[NH2]C(C)(C)C3)N2c4ccccc4 |
| SMILES | COc1ccccc1NCC1=NN[C@@H](N1c1ccccc1)SCC(=O)NC1CC(C)(C)[NH2]C(C1)(C)C |
| Gibbs energy | -1917.111221 |
| Thermal correction to Energy | 0.702605 |
| Thermal correction to Enthalpy | 0.70355 |
| Thermal correction to Gibbs energy | 0.596504 |
