Hydrogen Bond Acceptors (HBA)

Hydrogen bond acceptors (HBA)

HBA is the number of hydrogen bond acceptor atoms in a molecule, which are usually nitrogens and oxygens (depending on how you define it). It's a number that contains important information about how often a molecule interacts with other molecules through a hydrogen bond. 

NumHAcceptors() is the function that is used to calculate the molecular weight of a compound.

1. Calculate the HBA of Butane (Figure 1).

Code:

butane_smiles = "CCCC"

butane_mol = Chem.MolFromSmiles(butane_smiles)

# HBA

butane_mw = Descriptors.NumHAcceptors(butane_mol)

print(f"Number of Hydrogen bond acceptors of Butane: {butane_mw:.2f}")

2. Calculate the HBA of Benzene (Figure 2).

Code:

benzene_smiles = "c1ccccc1"

benzene_mol = Chem.MolFromSmiles(benzene_smiles)

# HBA

benzene_mw = Descriptors.NumHAcceptors(benzene_mol)

print(f"Number of Hydrogen bond acceptors of Benzene: {benzene_mw:.2f}")

3. Calculate the HBA of Aspirin (Figure 3).

Code:

aspirin_smiles = "CC(=O)OC1=CC=CC=C1C(=O)O"

aspirin_mol = Chem.MolFromSmiles(aspirin_smiles)

# HBA

aspirin_mw = Descriptors.NumHAcceptors(aspirin_mol)

print(f"Number of Hydrogen bond acceptors of Benzene: {aspirin_mw:.2f}")

4. Calculate the HBA of Butanol (Figure 4).

Code:

#Butanol

butanol_smiles = "CCCCO"

butanol_mol = Chem.MolFromSmiles(butanol_smiles)

# HBA

butanol_mw = Descriptors.NumHAcceptors(butanol_mol)

print(f"Number of Hydrogen bond acceptors of Butanol: {butanol_mw:.2f}")

5. Calculate the HBA of Sodium Propionate (Figure 5).

Code:

sodiumpropionate_smiles = "CCC(=O)[O-].[Na+]"

sodiumpropionate_mol = Chem.MolFromSmiles(sodiumpropionate_smiles)

# HBA

sodiumpropionate_mw = Descriptors.NumHAcceptors(sodiumpropionate_mol)

print(f"Number of Hydrogen bond acceptors of Sodium propionate: {sodiumpropionate_mw:.2f}")