retrievium

Cc1c2ccc(cc2oc(=O)c1CC(=O)N(C)C[C@H]([C@H]([C@@H]([C@@H](CO)O)O)O)O)OCC(=C)C

Smile Properties
Property	Value
Temperature	298.15
Wave Function / DFT	RHF
SMILES	Cc1c2ccc(cc2oc(=O)c1CC(=O)N(C)C[C@H]([C@H]([C@@H]([C@@H](CO)O)O)O)O)OCC(=C)C
Molar mass	465.19988
Pressure	1
Basis set	6-31G(d)
HOMO-LUMO gap	10.4997
Number of basis functions	557
Zero Point Vibrational Energy	0.570859
InChI	InChI=1/C23H31NO9/c1-12(2)11-32-14-5-6-15-13(3)16(23(31)33-19(15)7-14)8-20(28)24(4)9-17(26)21(29)22(30)18(27)10-25/h5-7,17-18,21-22,25-27,29-30H,1,8-11H2,2-4H3/t17-,18-,21-,22-/m1/s1
Number of occupied orbitals	124
Energy at 0K	-1616.623078
Input SMILES	OC[C@H]([C@H]([C@@H]([C@@H](CN(C(=O)Cc1c(=O)oc2c(c1C)ccc(c2)OCC(=C)C)C)O)O)O)O
Number of orbitals	557
Number of virtual orbitals	433
Standard InChI	InChI=1S/C23H31NO9/c1-12(2)11-32-14-5-6-15-13(3)16(23(31)33-19(15)7-14)8-20(28)24(4)9-17(26)21(29)22(30)18(27)10-25/h5-7,17-18,21-22,25-27,29-30H,1,8-11H2,2-4H3/t17-,18-,21-,22-/m1/s1
Total Energy	-1616.59045
Entropy	3.435184D-04
Number of imaginary frequencies	0
Enthalpy	-1616.589506
Standard InChI Key	InChIKey=UIJBCIXFSSMAEK-MCEIDBOGSA-N
Final Isomeric SMILES	CN(C[C@@H](O)[C@@H](O)[C@H](O)[C@H](O)CO)C(=O)CC1=C(C)[C]2[CH][CH][C]([CH][C]2OC1=O)OCC(C)=C
SMILES	OC[C@H]([C@H]([C@@H]([C@@H](C[N]([C](=O)CC1=C(C)[C]2[C]([CH][C]([CH][CH]2)OCC(=C)C)OC1=O)C)O)O)O)O
Gibbs energy	-1616.691926
Thermal correction to Energy	0.603488
Thermal correction to Enthalpy	0.604432
Thermal correction to Gibbs energy	0.502012