DB17180 (13389) |
Formula | C24H24FN3O2 |
MW | 405.47 |
InChIKey | CMKKPJNMYLOUCE-LELJVTLKNA-N |
Entry_Date | 2023-09-01 |
Net_Charge | 0 |
Number_Atoms | 54 |
Number_Heavy_Atoms | 30 |
Number_Rings | 4 |
Number_Bonds | 57 |
Rotat_Bonds | 7 |
Unbranched_Chain | 2 |
Chiral_Centers | 0 |
ONatoms | 5 |
HB_Donor | 1 |
HB_Acceptor | 2 |
OpenEye_HB_Donors | 1 |
OpenEye_HB_Acceptors | 3 |
Lipinski_HB_Donors | 1 |
Lipinski_HB_Acceptors | 5 |
Lipinski_Violations | 0 |
XLogP3 | 0 |
XLogP | 3.4 |
logP | 4.0391 |
PSA | 54.46 |
MR | 117.427 |
ABS | 0.55 |
Solubility | moderately |
Aggregator | Pass |
PM7_Heat_of_Formation_kcal_per_mol | -45.46867 |
PM7_Total_Energy_ev | -4886.07359 |
PM7_Electronic_Energy_ev | -37669.00175 |
PM7_Dipole_Debye | 6.21073 |
PM7_Point_Group | C1 |
PM7_HOMO_Energy_ev | -8.334 |
PM7_LUMO_Energy_ev | -0.564 |
PM7_COSMO_Area_square_ang | 435.4 |
PM7_COSMO_Volue_cubic_ang | 488.43 |
PM7_Electron_Affinity_ev | 0.564 |
PM7_Ionization_Energy_ev | 8.334 |
PM7_Energy_Gap_ev | 7.77 |
PM7_Global_Hardness_ev | 3.885 |
PM7_Global_Softness_ev | 0.2574002574002574 |
PM7_Chemical_Potential_ev | -4.449 |
PM7_Electronigativity_ev | 4.449 |
PM7_Back_Donation_Energy_ev | -0.97125 |
PM7_Electrophilicity_ev | 2.5474389961389963 |
OPENEYE_Name | ~{N}-[(3-fluorophenyl)methyl]-2-[5-(4-morpholinophenyl)-2-pyridyl]acetamide |
SMILES | c1cc(cc(c1)F)CNC(=O)Cc2ccc(cn2)c3ccc(cc3)N4CCOCC4 |
Canonical_SMILES | O=C(Cc1ccc(cn1)c1ccc(cc1)N1CCOCC1)NCc1cccc(c1)F |
InChI | 1/C24H24FN3O2/c25-21-3-1-2-18(14-21)16-27-24(29)15-22-7-4-20(17-26-22)19-5-8-23(9-6-19)28-10-12-30-13-11-28/h1-9,14,17H,10-13,15-16H2,(H,27,29)/f/h27H |
InChI_3D | 1S/C24H24FN3O2/c25-21-3-1-2-18(14-21)16-27-24(29)15-22-7-4-20(17-26-22)19-5-8-23(9-6-19)28-10-12-30-13-11-28/h1-9,14,17H,10-13,15-16H2,(H,27,29) |
AuxInfo | 1/1/N:1,5,8,4,2,3,9,6,7,19,20,21,22,10,24,23,11,14,12,13,16,17,15,18,30,25,27,26,28,29/E:(5,6)(8,9)(10,11)(12,13)/F:m/E:m/rA:54nCCCCCCCCCCCCCCCCCCCCCCCCNNNOOFHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;d1;d2;s3;s1;d4;;;s2d3;s4d11s12;s5d10;s6d7;d8s10;s9;;;;s19;s20;s14;s17s18;s11d17;s15s19s20;s18s23;d18;s21s22;s16;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s27;/rC:-6.937,2.9823,0;2.5981,.4975,0;1.7284,-1.0038,0;;-6.0673,2.4886,0;3.4679,-.0063,0;2.5982,-1.5076,0;-6.9414,3.9875,0;-.8675,.4975,0;-5.2065,3.9951,0;.8675,1.5027,0;1.7328,-.0038,0;.8675,.4975,0;-5.202,2.9899,0;3.4724,-1.0115,0;-6.0762,4.499,0;-.8675,1.5027,0;-2.6025,2.4976,0;5.203,-1.0115,0;4.3333,-2.5128,0;6.0728,-1.5153,0;5.2031,-3.0166,0;-4.3345,2.4925,0;-1.735,2.0001,0;0,2.0104,0;4.3377,-1.5127,0;-3.467,1.995,0;-2.6054,3.4976,0;6.0773,-2.5205,0;-6.0806,5.499,0;-7.3686,2.7298,0;2.5981,.9975,0;1.2947,-1.2525,0;0,-.5,0;-6.0651,1.9886,0;3.9006,.2443,0;2.596,-2.0076,0;-7.3763,4.2343,0;-1.3001,.2469,0;-4.7738,4.2457,0;1.3012,1.7514,0;4.8814,-.6286,0;5.5246,-.6286,0;4.1612,-2.9822,0;3.8412,-2.4243,0;6.2436,-1.0454,0;6.5654,-1.6009,0;5.5225,-3.4014,0;4.8804,-3.3985,0;-4.0858,2.9262,0;-4.5833,2.0587,0;-1.9837,1.5664,0;-1.4863,2.4339,0;-3.4656,1.495,0; |
Duplicates | DB17180 |
mol2_Path | /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000017000-0000017249/DB17180.mol2 |
pdbqt_Path | /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000017000-0000017249/DB17180.pdbqt |
sdf_Path | /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000017000-0000017249/DB17180.sdf |