retrievium

CC(=O)N1CCC(CC1)[NH2+][C@H]2CC([C@H]3[C@]2(CC[C@](C3)(C)O)CCC(=O)NCCN4CCOCC4)(C)C

Smile Properties
Property	Value
Temperature	298.15
Wave Function / DFT	RHF
SMILES	CC(=O)N1CCC(CC1)[NH2+][C@H]2CC([C@H]3[C@]2(CC[C@](C3)(C)O)CCC(=O)NCCN4CCOCC4)(C)C
Molar mass	507.39103
Pressure	1
Basis set	6-31G(d)
HOMO-LUMO gap	13.41102
Number of basis functions	642
Zero Point Vibrational Energy	0.852284
InChI	InChI=1/C28H51N4O4/c1-21(33)32-12-6-22(7-13-32)30-24-20-26(2,3)23-19-27(4,35)9-10-28(23,24)8-5-25(34)29-11-14-31-15-17-36-18-16-31/h22-24,35H,5-20,30H2,1-4H3,(H,29,34)/t23-,24-,27-,28+/m0/s1/f/h29H
Number of occupied orbitals	139
Energy at 0K	-1606.233015
Input SMILES	O=C(CC[C@]12CC[C@](C[C@H]2C(C[C@@H]1[NH2+]C1CCN(CC1)C(=O)C)(C)C)(C)O)NCCN1CCOCC1
Number of orbitals	642
Number of virtual orbitals	503
Standard InChI	InChI=1S/C28H51N4O4/c1-21(33)32-12-6-22(7-13-32)30-24-20-26(2,3)23-19-27(4,35)9-10-28(23,24)8-5-25(34)29-11-14-31-15-17-36-18-16-31/h22-24,35H,5-20,30H2,1-4H3,(H,29,34)/t23-,24-,27-,28+/m0/s1
Total Energy	-1606.198325
Entropy	3.473285D-04
Number of imaginary frequencies	0
Enthalpy	-1606.197381
Standard InChI Key	InChIKey=WFSFIKAYCPNNFV-NQPYUKKHSA-N
Final Isomeric SMILES	CC(=O)N1CCC(CC1)[NH2][C@H]2CC(C)(C)[C@@H]3C[C@@](C)(O)CC[C@@]23CC[C]([O])NCCN4CCOCC4
SMILES	CC(=O)N1CCC(CC1)[NH2][C@H]1CC([C@H]2[C@]1(CC[C@](C2)(C)O)CC[C]([NH]CCN1CCOCC1)[O])(C)C
Gibbs energy	-1606.300937
Thermal correction to Energy	0.886974
Thermal correction to Enthalpy	0.887918
Thermal correction to Gibbs energy	0.784362