CompChem-Database: details for selected entry

DB17180 (13389)

FormulaC24H24FN3O2
MW405.47
InChIKeyCMKKPJNMYLOUCE-LELJVTLKNA-N
Entry_Date2023-09-01
Net_Charge0
Number_Atoms54
Number_Heavy_Atoms30
Number_Rings4
Number_Bonds57
Rotat_Bonds7
Unbranched_Chain2
Chiral_Centers0
ONatoms5
HB_Donor1
HB_Acceptor2
OpenEye_HB_Donors1
OpenEye_HB_Acceptors3
Lipinski_HB_Donors1
Lipinski_HB_Acceptors5
Lipinski_Violations0
XLogP30
XLogP3.4
logP4.0391
PSA54.46
MR117.427
ABS0.55
Solubilitymoderately
AggregatorPass
PM7_Heat_of_Formation_kcal_per_mol-45.46867
PM7_Total_Energy_ev-4886.07359
PM7_Electronic_Energy_ev-37669.00175
PM7_Dipole_Debye6.21073
PM7_Point_GroupC1
PM7_HOMO_Energy_ev-8.334
PM7_LUMO_Energy_ev-0.564
PM7_COSMO_Area_square_ang435.4
PM7_COSMO_Volue_cubic_ang488.43
PM7_Electron_Affinity_ev0.564
PM7_Ionization_Energy_ev8.334
PM7_Energy_Gap_ev7.77
PM7_Global_Hardness_ev3.885
PM7_Global_Softness_ev0.2574002574002574
PM7_Chemical_Potential_ev-4.449
PM7_Electronigativity_ev4.449
PM7_Back_Donation_Energy_ev-0.97125
PM7_Electrophilicity_ev2.5474389961389963
OPENEYE_Name~{N}-[(3-fluorophenyl)methyl]-2-[5-(4-morpholinophenyl)-2-pyridyl]acetamide
SMILESc1cc(cc(c1)F)CNC(=O)Cc2ccc(cn2)c3ccc(cc3)N4CCOCC4
Canonical_SMILESO=C(Cc1ccc(cn1)c1ccc(cc1)N1CCOCC1)NCc1cccc(c1)F
InChI1/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_3D1S/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)
AuxInfo1/1/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;
DuplicatesDB17180
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