| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | c1cc(cc(c1)Cl)Cn2cnc3c(c2=O)cnn3CCNC(=O)[C@H]4CC(=O)N(C4)c5ccc(cc5)F |
| Molar mass | 508.14259 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 11.36937 |
| Number of basis functions | 588 |
| Zero Point Vibrational Energy | 0.484795 |
| InChI | InChI=1/C25H26ClFN6O3/c26-18-3-1-2-16(10-18)13-31-15-29-23-21(25(31)36)12-30-33(23)9-8-28-24(35)17-11-22(34)32(14-17)20-6-4-19(27)5-7-20/h1-7,10,15,17,21,23,30H,8-9,11-14H2,(H,28,35)/t17-,21-,23-/m0/s1/f/h28H |
| Number of occupied orbitals | 132 |
| Energy at 0K | -2069.291901 |
| Input SMILES | O=C([C@H]1CC(=O)N(C1)c1ccc(cc1)F)NCCn1ncc2c1ncn(c2=O)Cc1cccc(c1)Cl |
| Number of orbitals | 588 |
| Number of virtual orbitals | 456 |
| Standard InChI | InChI=1S/C25H26ClFN6O3/c26-18-3-1-2-16(10-18)13-31-15-29-23-21(25(31)36)12-30-33(23)9-8-28-24(35)17-11-22(34)32(14-17)20-6-4-19(27)5-7-20/h1-7,10,15,17,21,23,30H,8-9,11-14H2,(H,28,35)/t17-,21-,23-/m0/s1 |
| Total Energy | -2069.263069 |
| Entropy | 3.306893D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -2069.262124 |
| Standard InChI Key | InChIKey=NDEOPBWEJXSECL-HYVJGQCMSA-N |
| Final Isomeric SMILES | Fc1ccc(cc1)N2C[C@H](CC2=O)C(=O)NCCN3NC[C@H]4[C@H]3N=CN(Cc5cccc(Cl)c5)C4=O |
| SMILES | O=C([C@H]1CC(=O)N(C1)c1ccc(cc1)F)NCCN1NC[C@H]2[C@H]1N=CN(C2=O)Cc1cccc(c1)Cl |
| Gibbs energy | -2069.360719 |
| Thermal correction to Energy | 0.513628 |
| Thermal correction to Enthalpy | 0.514572 |
| Thermal correction to Gibbs energy | 0.415978 |
