retrievium

Cc1ccccc1C[C@@H]2C(=O)N(/C(=C(\C#N)/C(=O)N[C@@H](C)c3ccccc3)/S2)c4ccc(c(c4)C)C

Smile Properties
Property	Value
Temperature	298.15
Wave Function / DFT	RHF
SMILES	Cc1ccccc1C[C@@H]2C(=O)N(/C(=C(\C#N)/C(=O)N[C@@H](C)c3ccccc3)/S2)c4ccc(c(c4)C)C
Molar mass	495.19805
Pressure	1
Basis set	6-31G(d)
HOMO-LUMO gap	11.27767
Number of basis functions	602
Zero Point Vibrational Energy	0.564172
InChI	InChI=1/C30H29N3O2S/c1-19-14-15-25(16-21(19)3)33-29(35)27(17-24-13-9-8-10-20(24)2)36-30(33)26(18-31)28(34)32-22(4)23-11-6-5-7-12-23/h5-16,22,27H,17H2,1-4H3,(H,32,34)/b30-26-/t22-,27+/m0/s1/f/h32H
Number of occupied orbitals	131
Energy at 0K	-1863.000001
Input SMILES	N#C/C(=C\1/S[C@@H](C(=O)N1c1ccc(c(c1)C)C)Cc1ccccc1C)/C(=O)N[C@H](c1ccccc1)C
Number of orbitals	602
Number of virtual orbitals	471
Standard InChI	InChI=1S/C30H29N3O2S/c1-19-14-15-25(16-21(19)3)33-29(35)27(17-24-13-9-8-10-20(24)2)36-30(33)26(18-31)28(34)32-22(4)23-11-6-5-7-12-23/h5-16,22,27H,17H2,1-4H3,(H,32,34)/b30-26-/t22-,27+/m0/s1
Total Energy	-1862.967873
Entropy	3.434915D-04
Number of imaginary frequencies	0
Enthalpy	-1862.966929
Standard InChI Key	InChIKey=PXGVKFLNQPZBBW-DDENKWCMSA-N
Final Isomeric SMILES	C[C@H](NC(=O)C(/C#N)=C1\S[C@H](Cc2ccccc2C)C(=O)N1c3ccc(C)c(C)c3)c4ccccc4
SMILES	N#C/C(=C\1/S[C@@H](C(=O)N1c1ccc(c(c1)C)C)Cc1ccccc1C)/C(=O)N[C@H](c1ccccc1)C
Gibbs energy	-1863.069341
Thermal correction to Energy	0.596299
Thermal correction to Enthalpy	0.597244
Thermal correction to Gibbs energy	0.494832