CHEMBL5199917_p0 (2542909) |
Formula | C11H14FNO |
MW | 195.24 |
InChIKey | PFEFFQHUAZJIGH-UHFFFAOYNA-N |
Entry_Date | 2023-10-01 |
Net_Charge | 0 |
Number_Atoms | 28 |
Number_Heavy_Atoms | 14 |
Number_Rings | 1 |
Number_Bonds | 28 |
Rotat_Bonds | 4 |
Unbranched_Chain | 2 |
Chiral_Centers | 0 |
ONatoms | 2 |
HB_Donor | 1 |
HB_Acceptor | 0 |
OpenEye_HB_Donors | 2 |
OpenEye_HB_Acceptors | 1 |
Lipinski_HB_Donors | 1 |
Lipinski_HB_Acceptors | 2 |
Lipinski_Violations | 0 |
XLogP3 | 0 |
XLogP | 1.85 |
logP | 2.8862 |
PSA | 35.25 |
MR | 54.6054 |
ABS | 0.55 |
Solubility | moderately |
Aggregator | Pass |
PM7_Heat_of_Formation_kcal_per_mol | -47.50886 |
PM7_Total_Energy_ev | -2486.19613 |
PM7_Electronic_Energy_ev | -13760.5977 |
PM7_Dipole_Debye | 1.03298 |
PM7_Point_Group | C1 |
PM7_HOMO_Energy_ev | -8.858 |
PM7_LUMO_Energy_ev | 0.16 |
PM7_COSMO_Area_square_ang | 238.27 |
PM7_COSMO_Volue_cubic_ang | 248.46 |
PM7_Electron_Affinity_ev | -0.16 |
PM7_Ionization_Energy_ev | 8.858 |
PM7_Energy_Gap_ev | 9.018 |
PM7_Global_Hardness_ev | 4.509 |
PM7_Global_Softness_ev | 0.22177866489243736 |
PM7_Chemical_Potential_ev | -4.349 |
PM7_Electronigativity_ev | 4.349 |
PM7_Back_Donation_Energy_ev | -1.12725 |
PM7_Electrophilicity_ev | 2.097338766910623 |
OPENEYE_Name | (~{E})-3-fluoro-2-[(2-methylphenoxy)methyl]prop-2-en-1-amine |
SMILES | c1ccc(c(c1)C)OCC(=CF)CN |
Canonical_SMILES | NC/C(=CF)/COc1ccccc1C |
InChI | 1/C11H14FNO/c1-9-4-2-3-5-11(9)14-8-10(6-12)7-13/h2-6H,7-8,13H2,1H3 |
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/b10-6+ |
AuxInfo | 1/0/N:9,1,2,3,4,7,10,11,5,8,6,14,12,13/rA:28nCCCCCCCCCCCNOFHHHHHHHHHHHHHH/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;/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;-2.1651,6.2604,0;-1.299,6.2604,0; |
Duplicates | CHEMBL5199917_p0 |
mol2_Path | /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199750-0005199999/CHEMBL5199917_p0.mol2 |
pdbqt_Path | /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199750-0005199999/CHEMBL5199917_p0.pdbqt |
sdf_Path | /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199750-0005199999/CHEMBL5199917_p0.sdf |