| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | Cn1c(c(c(=O)n(c1=O)C)C(=O)CSc2nc3c(c4c(s3)CCCCC4)c(=O)n2c5ccccc5)N |
| Molar mass | 523.1348 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 10.67113 |
| Number of basis functions | 598 |
| Zero Point Vibrational Energy | 0.515477 |
| InChI | InChI=1/C25H31N5O4S2/c1-28-20(26)19(22(32)29(2)25(28)34)16(31)13-35-24-27-21-18(15-11-7-4-8-12-17(15)36-21)23(33)30(24)14-9-5-3-6-10-14/h3,5-6,9-10,18-21,24,27H,4,7-8,11-13,26H2,1-2H3/t18-,19+,20-,21+,24+/m0/s1 |
| Number of occupied orbitals | 137 |
| Energy at 0K | -2327.553892 |
| Input SMILES | Cn1c(N)c(C(=O)CSc2nc3sc4c(c3c(=O)n2c2ccccc2)CCCCC4)c(=O)n(c1=O)C |
| Number of orbitals | 598 |
| Number of virtual orbitals | 461 |
| Standard InChI | InChI=1S/C25H31N5O4S2/c1-28-20(26)19(22(32)29(2)25(28)34)16(31)13-35-24-27-21-18(15-11-7-4-8-12-17(15)36-21)23(33)30(24)14-9-5-3-6-10-14/h3,5-6,9-10,18-21,24,27H,4,7-8,11-13,26H2,1-2H3/t18-,19+,20-,21+,24+/m0/s1 |
| Total Energy | -2327.523017 |
| Entropy | 3.288211D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -2327.522073 |
| Standard InChI Key | InChIKey=SZPKVAFAPARMHJ-FXDCAWNPSA-N |
| Final Isomeric SMILES | CN1[C@H](N)[C@@H](C(=O)CS[C@@H]2N[C@@H]3SC4=C(CCCCC4)[C@@H]3C(=O)N2c5ccccc5)C(=O)N(C)C1=O |
| SMILES | O=C([C@@H]1[C@@H](N)N(C)C(=O)N(C1=O)C)CS[C@@H]1N[C@@H]2SC3=C([C@@H]2C(=O)N1c1ccccc1)CCCCC3 |
| Gibbs energy | -2327.620111 |
| Thermal correction to Energy | 0.546352 |
| Thermal correction to Enthalpy | 0.547296 |
| Thermal correction to Gibbs energy | 0.449258 |
