| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | C[C@@H](c1ccncc1)NC(=O)[C@H]2CN(CC23CC[NH2+]CC3)C(=O)c4cccnc4Sc5ccccc5 |
| Molar mass | 502.22767 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 11.15767 |
| Number of basis functions | 608 |
| Zero Point Vibrational Energy | 0.614118 |
| InChI | InChI=1/C28H32N5O2S/c1-20(21-9-14-29-15-10-21)32-25(34)24-18-33(19-28(24)11-16-30-17-12-28)27(35)23-8-5-13-31-26(23)36-22-6-3-2-4-7-22/h2-10,13-15,20,24H,11-12,16-19,30H2,1H3,(H,32,34)/t20-,24+/m0/s1/f/h32H |
| Number of occupied orbitals | 133 |
| Energy at 0K | -1897.642076 |
| Input SMILES | C[C@@H](c1ccncc1)NC(=O)[C@H]1CN(CC21CC[NH2+]CC2)C(=O)c1cccnc1Sc1ccccc1 |
| Number of orbitals | 608 |
| Number of virtual orbitals | 475 |
| Standard InChI | InChI=1S/C28H32N5O2S/c1-20(21-9-14-29-15-10-21)32-25(34)24-18-33(19-28(24)11-16-30-17-12-28)27(35)23-8-5-13-31-26(23)36-22-6-3-2-4-7-22/h2-10,13-15,20,24H,11-12,16-19,30H2,1H3,(H,32,34)/t20-,24+/m0/s1 |
| Total Energy | -1897.611877 |
| Entropy | 3.341774D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -1897.610933 |
| Standard InChI Key | InChIKey=UDEDAMAZSRHEQN-GBXCKJPGSA-N |
| Final Isomeric SMILES | C[C@H](NC(=O)[C@H]1CN(CC12CC[NH2]CC2)C(=O)c3cccnc3Sc4ccccc4)c5ccncc5 |
| SMILES | C[C@@H](c1ccncc1)NC(=O)[C@H]1CN(CC21CC[NH2]CC2)C(=O)c1cccnc1Sc1ccccc1 |
| Gibbs energy | -1897.710568 |
| Thermal correction to Energy | 0.644316 |
| Thermal correction to Enthalpy | 0.645261 |
| Thermal correction to Gibbs energy | 0.545626 |
