| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | COc1c(csc1Cl)C(=O)N2C[C@H](C3(C2)CC[NH2+]CC3)C(=O)NC[C@H]4CCCN(C4)c5ncccn5 |
| Molar mass | 533.21016 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 10.59576 |
| Number of basis functions | 616 |
| Zero Point Vibrational Energy | 0.636001 |
| InChI | InChI=1/C25H34ClN6O3S/c1-35-20-18(15-36-21(20)26)23(34)32-14-19(25(16-32)5-9-27-10-6-25)22(33)30-12-17-4-2-11-31(13-17)24-28-7-3-8-29-24/h3,7-8,15,17,19H,2,4-6,9-14,16,27H2,1H3,(H,30,33)/t17-,19+/m1/s1/f/h30H |
| Number of occupied orbitals | 141 |
| Energy at 0K | -2373.938672 |
| Input SMILES | COc1c(Cl)scc1C(=O)N1C[C@H](C2(C1)CC[NH2+]CC2)C(=O)NC[C@H]1CCCN(C1)c1ncccn1 |
| Number of orbitals | 616 |
| Number of virtual orbitals | 475 |
| Standard InChI | InChI=1S/C25H34ClN6O3S/c1-35-20-18(15-36-21(20)26)23(34)32-14-19(25(16-32)5-9-27-10-6-25)22(33)30-12-17-4-2-11-31(13-17)24-28-7-3-8-29-24/h3,7-8,15,17,19H,2,4-6,9-14,16,27H2,1H3,(H,30,33)/t17-,19+/m1/s1 |
| Total Energy | -2373.906635 |
| Entropy | 3.456750D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -2373.905691 |
| Standard InChI Key | InChIKey=DBLFGDYINWSQAA-MJGOQNOKSA-N |
| Final Isomeric SMILES | COc1c(Cl)scc1C(=O)N2C[C@@H](C(=O)NC[C@H]3CCCN(C3)c4ncccn4)C5(CC[NH2]CC5)C2 |
| SMILES | COc1c(Cl)scc1C(=O)N1C[C@H](C2(C1)CC[NH2]CC2)C(=O)NC[C@H]1CCCN(C1)c1ncccn1 |
| Gibbs energy | -2374.008754 |
| Thermal correction to Energy | 0.668037 |
| Thermal correction to Enthalpy | 0.668982 |
| Thermal correction to Gibbs energy | 0.565918 |
