Temperature | 298.15 |
Wave Function / DFT | RHF |
SMILES | CC[C@H]1CCc2c(cc(s2)c3nnc(n3CC=C)SCC(=O)Nc4ccc(cc4)C(=O)[O-])C1 |
Molar mass | 481.13681 |
Pressure | 1 |
Basis set | 6-31G(d) |
HOMO-LUMO gap | 9.06322 |
Number of basis functions | 553 |
Zero Point Vibrational Energy | 0.492873 |
InChI | InChI=1/C24H25N4O3S2/c1-3-11-28-22(20-13-17-12-15(4-2)5-10-19(17)33-20)26-27-24(28)32-14-21(29)25-18-8-6-16(7-9-18)23(30)31/h3,6-9,13,15H,1,4-5,10-12,14H2,2H3,(H,25,29)/t15-/m0/s1/f/h25H |
Number of occupied orbitals | 127 |
Energy at 0K | -2160.327271 |
Input SMILES | C=CCn1c(SCC(=O)Nc2ccc(cc2)C(=O)[O-])nnc1c1cc2c(s1)CC[C@@H](C2)CC |
Number of orbitals | 553 |
Number of virtual orbitals | 426 |
Standard InChI | InChI=1S/C24H25N4O3S2/c1-3-11-28-22(20-13-17-12-15(4-2)5-10-19(17)33-20)26-27-24(28)32-14-21(29)25-18-8-6-16(7-9-18)23(30)31/h3,6-9,13,15H,1,4-5,10-12,14H2,2H3,(H,25,29)/t15-/m0/s1 |
Total Energy | -2160.297339 |
Entropy | 3.334798D-04 |
Number of imaginary frequencies | 0 |
Enthalpy | -2160.296395 |
Standard InChI Key | InChIKey=XELXHPQAWUDRRO-HNNXBMFYSA-N |
Final Isomeric SMILES | CC[C@H]1CCc2sc(cc2C1)[C]3[N][N][C](SCC(=O)N[C]4[CH][CH][C]([CH][CH]4)[C](=O)=O)N3CC=C |
SMILES | C=CCN1[C]([N][N][C]1C1=[CH][C]2=C(S1)CC[C@@H](C2)CC)SCC(=O)N[C]1[CH][CH][C]([CH][CH]1)[C](=O)=O |
Gibbs energy | -2160.395822 |
Thermal correction to Energy | 0.522804 |
Thermal correction to Enthalpy | 0.523749 |
Thermal correction to Gibbs energy | 0.424322 |