retrievium

C[C@]12CC[C@H]([C@@]([C@H]1Cc3c(nc(s3)NC(=O)C(C)(C)C)[C@H]2CC(=O)N(C)CC#C)(C)CO)O

Smile Properties
Property	Value
Temperature	298.15
Wave Function / DFT	RHF
SMILES	C[C@]12CC[C@H]([C@@]([C@H]1Cc3c(nc(s3)NC(=O)C(C)(C)C)[C@H]2CC(=O)N(C)CC#C)(C)CO)O
Molar mass	475.25048
Pressure	1
Basis set	6-31G(d)
HOMO-LUMO gap	11.80638
Number of basis functions	573
Zero Point Vibrational Energy	0.644578
InChI	InChI=1/C25H37N3O4S/c1-8-11-28(7)19(31)12-15-20-16(33-22(26-20)27-21(32)23(2,3)4)13-17-24(15,5)10-9-18(30)25(17,6)14-29/h1,15,17-18,29-30H,9-14H2,2-7H3,(H,26,27,32)/t15-,17+,18-,24-,25+/m1/s1/f/h27H
Number of occupied orbitals	128
Energy at 0K	-1827.845812
Input SMILES	C#CCN(C(=O)C[C@@H]1c2nc(sc2C[C@H]2[C@]1(C)CC[C@H]([C@@]2(C)CO)O)NC(=O)C(C)(C)C)C
Number of orbitals	573
Number of virtual orbitals	445
Standard InChI	InChI=1S/C25H37N3O4S/c1-8-11-28(7)19(31)12-15-20-16(33-22(26-20)27-21(32)23(2,3)4)13-17-24(15,5)10-9-18(30)25(17,6)14-29/h1,15,17-18,29-30H,9-14H2,2-7H3,(H,26,27,32)/t15-,17+,18-,24-,25+/m1/s1
Total Energy	-1827.812628
Entropy	3.310884D-04
Number of imaginary frequencies	0
Enthalpy	-1827.811684
Standard InChI Key	InChIKey=ZRNHCLSTMAYUKQ-ZZFRZPPWSA-N
Final Isomeric SMILES	CN(CC#C)C(=O)C[C@@H]1c2nc(NC(=O)C(C)(C)C)sc2C[C@@H]3[C@](C)(CO)[C@H](O)CC[C@]13C
SMILES	C#CCN(C(=O)C[C@@H]1C2=C(C[C@H]3[C@]1(C)CC[C@H]([C@@]3(C)CO)O)S[C](=N2)NC(=O)C(C)(C)C)C
Gibbs energy	-1827.910398
Thermal correction to Energy	0.677761
Thermal correction to Enthalpy	0.678705
Thermal correction to Gibbs energy	0.579992