| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | C[C@@H]1CCc2c(sc(c2C(=O)OC)NC(=O)CSc3nnc(n3N)c4ccc(cc4)OC)C1 |
| Molar mass | 487.1348 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 10.65644 |
| Number of basis functions | 553 |
| Zero Point Vibrational Energy | 0.495185 |
| InChI | InChI=1/C22H25N5O4S2/c1-12-4-9-15-16(10-12)33-20(18(15)21(29)31-3)24-17(28)11-32-22-26-25-19(27(22)23)13-5-7-14(30-2)8-6-13/h5-8,12H,4,9-11,23H2,1-3H3,(H,24,28)/t12-/m1/s1/f/h24H |
| Number of occupied orbitals | 128 |
| Energy at 0K | -2213.853981 |
| Input SMILES | COC(=O)c1c(NC(=O)CSc2nnc(n2N)c2ccc(cc2)OC)sc2c1CC[C@H](C2)C |
| Number of orbitals | 553 |
| Number of virtual orbitals | 425 |
| Standard InChI | InChI=1S/C22H25N5O4S2/c1-12-4-9-15-16(10-12)33-20(18(15)21(29)31-3)24-17(28)11-32-22-26-25-19(27(22)23)13-5-7-14(30-2)8-6-13/h5-8,12H,4,9-11,23H2,1-3H3,(H,24,28)/t12-/m1/s1 |
| Total Energy | -2213.82362 |
| Entropy | 3.284119D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -2213.822675 |
| Standard InChI Key | InChIKey=ZVCVVCFHMRVNQL-GFCCVEGCSA-N |
| Final Isomeric SMILES | CO[C]1[CH][CH][C]([CH][CH]1)[C]2[N][N][C](SCC(=O)N[C]3SC4=C(CC[C@@H](C)C4)[C]3C(=O)OC)N2N |
| SMILES | COC(=O)[C]1[C](SC2=[C]1CC[C@H](C2)C)NC(=O)CS[C]1[N][N][C](N1N)[C]1[CH][CH][C]([CH][CH]1)OC |
| Gibbs energy | -2213.920591 |
| Thermal correction to Energy | 0.525546 |
| Thermal correction to Enthalpy | 0.52649 |
| Thermal correction to Gibbs energy | 0.428575 |
