| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | C[C@@H](C(=O)Nc1ccccc1OC(F)F)Sc2nnc(n2CCC(=O)N)C3CC3 |
| Molar mass | 425.13332 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 11.73209 |
| Number of basis functions | 481 |
| Zero Point Vibrational Energy | 0.421348 |
| InChI | InChI=1/C18H21F2N5O3S/c1-10(16(27)22-12-4-2-3-5-13(12)28-17(19)20)29-18-24-23-15(11-6-7-11)25(18)9-8-14(21)26/h2-5,10-11,17H,6-9H2,1H3,(H2,21,26)(H,22,27)/t10-/m0/s1/f/h22H,21H2 |
| Number of occupied orbitals | 111 |
| Energy at 0K | -1786.662146 |
| Input SMILES | NC(=O)CCn1c(nnc1C1CC1)S[C@H](C(=O)Nc1ccccc1OC(F)F)C |
| Number of orbitals | 481 |
| Number of virtual orbitals | 370 |
| Standard InChI | InChI=1S/C18H21F2N5O3S/c1-10(16(27)22-12-4-2-3-5-13(12)28-17(19)20)29-18-24-23-15(11-6-7-11)25(18)9-8-14(21)26/h2-5,10-11,17H,6-9H2,1H3,(H2,21,26)(H,22,27)/t10-/m0/s1 |
| Total Energy | -1786.635235 |
| Entropy | 3.052356D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -1786.634291 |
| Standard InChI Key | InChIKey=ONUDHUJAUHQQBZ-JTQLQIEISA-N |
| Final Isomeric SMILES | C[C@H](S[C]1[N]N=C(C2CC2)N1CCC(N)=O)C(=O)N[C]3[CH][CH][CH][CH][C]3OC(F)F |
| SMILES | NC(=O)CCN1[C]([N][N]=C1C1CC1)S[C@H](C(=O)N[C]1[CH][CH][CH][CH][C]1OC(F)F)C |
| Gibbs energy | -1786.725297 |
| Thermal correction to Energy | 0.448259 |
| Thermal correction to Enthalpy | 0.449204 |
| Thermal correction to Gibbs energy | 0.358197 |
