CHEMBL5199917_p7 (2542910) |
Formula | C11H15FNO |
MW | 196.25 |
InChIKey | PFEFFQHUAZJIGH-IDMZSTCKNA-O |
Entry_Date | 2023-10-01 |
Net_Charge | 1 |
Number_Atoms | 29 |
Number_Heavy_Atoms | 14 |
Number_Rings | 1 |
Number_Bonds | 29 |
Rotat_Bonds | 4 |
Unbranched_Chain | 2 |
Chiral_Centers | 0 |
ONatoms | 2 |
HB_Donor | 1 |
HB_Acceptor | 0 |
OpenEye_HB_Donors | 3 |
OpenEye_HB_Acceptors | 0 |
Lipinski_HB_Donors | 1 |
Lipinski_HB_Acceptors | 2 |
Lipinski_Violations | 0 |
XLogP3 | 0 |
XLogP | 1.51 |
logP | 1.4691 |
PSA | 36.87 |
MR | 55.8631 |
ABS | 0.55 |
Solubility | poorly |
Aggregator | Pass |
PM7_Heat_of_Formation_kcal_per_mol | 92.51403 |
PM7_Total_Energy_ev | -2493.37996 |
PM7_Electronic_Energy_ev | -14270.44673 |
PM7_Dipole_Debye | 9.56356 |
PM7_Point_Group | C1 |
PM7_HOMO_Energy_ev | -11.998 |
PM7_LUMO_Energy_ev | -4.335 |
PM7_COSMO_Area_square_ang | 235.43 |
PM7_COSMO_Volue_cubic_ang | 250.5 |
PM7_Electron_Affinity_ev | 4.335 |
PM7_Ionization_Energy_ev | 11.998 |
PM7_Energy_Gap_ev | 7.663 |
PM7_Global_Hardness_ev | 3.8315 |
PM7_Global_Softness_ev | 0.26099438862064467 |
PM7_Chemical_Potential_ev | -8.1665 |
PM7_Electronigativity_ev | 8.1665 |
PM7_Back_Donation_Energy_ev | -0.957875 |
PM7_Electrophilicity_ev | 8.703082637348297 |
OPENEYE_Name | [(~{E})-3-fluoro-2-[(2-methylphenoxy)methyl]allyl]ammonium |
SMILES | c1ccc(c(c1)C)OCC(=CF)C[NH3+] |
Canonical_SMILES | F/C=C(/COc1ccccc1C)C[NH3+] |
InChI | 1/C11H14FNO/c1-9-4-2-3-5-11(9)14-8-10(6-12)7-13/h2-6H,7-8,13H2,1H3/p+1/fC11H15FNO/h13H/q+1 |
InChI_3D | 1S/C11H14FNO/c1-9-4-2-3-5-11(9)14-8-10(6-12)7-13/h2-6H,7-8,13H2,1H3/p+1/b10-6+ |
AuxInfo | 1/1/N:9,1,2,3,4,7,10,11,5,8,6,14,12,13/F:m/rA:29nCCCCCCCCCCCN+OFHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;w7;s5;s8;s8;s10;s6s11;s7;s1;s2;s3;s4;s7;s9;s9;s9;s10;s10;s11;s11;s12;s12;s12;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;-2.5981,3.5104,0;-1.7321,4.0104,0;2.3856,2.3732,0;-1.7321,5.0104,0;-.866,3.5104,0;-1.7321,6.0104,0;0,3.0104,0;-2.5981,2.5104,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;-3.0311,3.7604,0;2.1369,2.807,0;2.8194,2.6219,0;2.6343,1.9395,0;-2.2321,5.0104,0;-1.2321,5.0104,0;-.616,3.9434,0;-1.116,3.0774,0;-2.2321,6.0104,0;-1.2321,6.0104,0;-1.7321,6.5104,0; |
Duplicates | CHEMBL5199917_p7 |
mol2_Path | /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199750-0005199999/CHEMBL5199917_p7.mol2 |
pdbqt_Path | /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199750-0005199999/CHEMBL5199917_p7.pdbqt |
sdf_Path | /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199750-0005199999/CHEMBL5199917_p7.sdf |