| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | Cc1c(sc2c1c(=O)n(c(n2)N3CC[NH+](CC3)CC(=O)N)CC(=O)Nc4cccc5c4cccc5)C |
| Molar mass | 505.20219 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 9.86024 |
| Number of basis functions | 602 |
| Zero Point Vibrational Energy | 0.574651 |
| InChI | InChI=1/C26H35N6O3S/c1-16-17(2)36-24-23(16)25(35)32(26(29-24)31-12-10-30(11-13-31)14-21(27)33)15-22(34)28-20-9-5-7-18-6-3-4-8-19(18)20/h3-9,18-19,23-24,26,29-30H,10-15H2,1-2H3,(H2,27,33)(H,28,34)/t18-,19+,23+,24+,26+/m1/s1/f/h28H,27H2 |
| Number of occupied orbitals | 133 |
| Energy at 0K | -1949.558627 |
| Input SMILES | O=C(Nc1cccc2c1cccc2)Cn1c(nc2c(c1=O)c(C)c(s2)C)N1CC[NH+](CC1)CC(=O)N |
| Number of orbitals | 602 |
| Number of virtual orbitals | 469 |
| Standard InChI | InChI=1S/C26H35N6O3S/c1-16-17(2)36-24-23(16)25(35)32(26(29-24)31-12-10-30(11-13-31)14-21(27)33)15-22(34)28-20-9-5-7-18-6-3-4-8-19(18)20/h3-9,18-19,23-24,26,29-30H,10-15H2,1-2H3,(H2,27,33)(H,28,34)/t18-,19+,23+,24+,26+/m1/s1 |
| Total Energy | -1949.52804 |
| Entropy | 3.294416D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -1949.527095 |
| Standard InChI Key | InChIKey=IJPNAYCVBYTCCN-DWJFTVPBSA-N |
| Final Isomeric SMILES | CC1=C(C)[C@H]2[C@@H](N[C@@H](N3CC[NH](CC3)CC(N)=O)N(CC(=O)NC4=CC=C[C@H]5C=CC=C[C@H]45)C2=O)S1 |
| SMILES | O=C(CN1[C@@H](N[C@@H]2[C@@H](C1=O)C(=C(S2)C)C)N1CC[NH](CC1)CC(=O)N)NC1=CC=C[C@@H]2[C@@H]1C=CC=C2 |
| Gibbs energy | -1949.625318 |
| Thermal correction to Energy | 0.605239 |
| Thermal correction to Enthalpy | 0.606183 |
| Thermal correction to Gibbs energy | 0.507961 |
