CHEMBL100085_m2_p7 (88) |
Formula | C11H18NO4 |
MW | 228.27 |
InChIKey | KTTYCCHHKLNNMY-VNXMCDCYNA-O |
Entry_Date | 2023-09-01 |
Net_Charge | 1 |
Number_Atoms | 34 |
Number_Heavy_Atoms | 16 |
Number_Rings | 1 |
Number_Bonds | 34 |
Rotat_Bonds | 7 |
Unbranched_Chain | 3 |
Chiral_Centers | 0 |
ONatoms | 5 |
HB_Donor | 1 |
HB_Acceptor | 2 |
OpenEye_HB_Donors | 2 |
OpenEye_HB_Acceptors | 2 |
Lipinski_HB_Donors | 1 |
Lipinski_HB_Acceptors | 5 |
Lipinski_Violations | 0 |
XLogP3 | 0 |
XLogP | 0.74 |
logP | 1.2931 |
PSA | 69.21 |
MR | 62.6524 |
ABS | 0.55 |
Solubility | soluble |
Aggregator | Pass |
PM7_Heat_of_Formation_kcal_per_mol | -13.92469 |
PM7_Total_Energy_ev | -2955.03831 |
PM7_Electronic_Energy_ev | -18894.53221 |
PM7_Dipole_Debye | 15.85214 |
PM7_Point_Group | C1 |
PM7_HOMO_Energy_ev | -13.164 |
PM7_LUMO_Energy_ev | -4.269 |
PM7_COSMO_Area_square_ang | 255.45 |
PM7_COSMO_Volue_cubic_ang | 283.8 |
PM7_Electron_Affinity_ev | 4.269 |
PM7_Ionization_Energy_ev | 13.164 |
PM7_Energy_Gap_ev | 8.895 |
PM7_Global_Hardness_ev | 4.4475 |
PM7_Global_Softness_ev | 0.22484541877459246 |
PM7_Chemical_Potential_ev | -8.7165 |
PM7_Electronigativity_ev | 8.7165 |
PM7_Back_Donation_Energy_ev | -1.111875 |
PM7_Electrophilicity_ev | 8.541582040472175 |
OPENEYE_Name | butanoyloxymethyl 1,2,3,6-tetrahydropyridin-1-ium-4-carboxylate |
SMILES | C1=C(CC[NH2+]C1)C(=O)OCOC(=O)CCC |
Canonical_SMILES | CCCC(=O)OCOC(=O)C1=CC[NH2+]CC1 |
InChI | 1/C11H17NO4/c1-2-3-10(13)15-8-16-11(14)9-4-6-12-7-5-9/h4,12H,2-3,5-8H2,1H3/p+1/fC11H18NO4/h12H/q+1 |
InChI_3D | 1S/C11H17NO4/c1-2-3-10(13)15-8-16-11(14)9-4-6-12-7-5-9/h4,12H,2-3,5-8H2,1H3/p+1 |
AuxInfo | 1/1/N:8,10,9,1,6,5,7,11,2,4,3,12,14,13,16,15/F:m/rA:34nCCCCCCCCCCCN+OOOOHHHHHHHHHHHHHHHHHH/rB:d1;s2;;s1;s2;s6;;s4;s8s9;;s5s7;d3;d4;s3s11;s4s11;s1;s5;s5;s6;s6;s7;s7;s8;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;/rC:-.8675,.4975,0;;0,-1,0;1.7321,-4,0;-.8675,1.5027,0;.8675,.4975,0;.8675,1.5027,0;1.7321,-7,0;1.7321,-5,0;1.7321,-6,0;.866,-2.5,0;0,2.0104,0;-.866,-1.5,0;2.5981,-3.5,0;.866,-1.5,0;.866,-3.5,0;-1.3001,.2469,0;-1.3597,1.4149,0;-1.0404,1.9719,0;1.36,.5838,0;1.0376,.0273,0;1.0404,1.9719,0;1.3597,1.4149,0;1.2321,-7,0;2.2321,-7,0;1.7321,-7.5,0;1.2321,-5,0;2.2321,-5,0;2.2321,-6,0;1.2321,-6,0;1.366,-2.5,0;.366,-2.5,0;-.3221,2.3928,0;.3221,2.3928,0; |
Duplicates | CHEMBL100085_m2_p7;CHEMBL1179795_p7 |
mol2_Path | /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100000-0000100249/CHEMBL100085_m2_p7.mol2 |
pdbqt_Path | /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100000-0000100249/CHEMBL100085_m2_p7.pdbqt |
sdf_Path | /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100000-0000100249/CHEMBL100085_m2_p7.sdf |