CHEMBL100379 (401) |
Formula | C21H22F2N2O2 |
MW | 372.42 |
InChIKey | GJTBBHPPJLHWKQ-LQFNOIFHNA-N |
Entry_Date | 2023-09-01 |
Net_Charge | 0 |
Number_Atoms | 49 |
Number_Heavy_Atoms | 27 |
Number_Rings | 3 |
Number_Bonds | 51 |
Rotat_Bonds | 6 |
Unbranched_Chain | 2 |
Chiral_Centers | 1 |
ONatoms | 4 |
HB_Donor | 1 |
HB_Acceptor | 1 |
OpenEye_HB_Donors | 1 |
OpenEye_HB_Acceptors | 2 |
Lipinski_HB_Donors | 1 |
Lipinski_HB_Acceptors | 4 |
Lipinski_Violations | 0 |
XLogP3 | 0 |
XLogP | 3.77 |
logP | 4.1479 |
PSA | 41.57 |
MR | 104.086 |
ABS | 0.55 |
Solubility | insoluble |
Aggregator | Pass |
PM7_Heat_of_Formation_kcal_per_mol | -105.20445 |
PM7_Total_Energy_ev | -4769.7055 |
PM7_Electronic_Energy_ev | -34429.34559 |
PM7_Dipole_Debye | 2.55125 |
PM7_Point_Group | C1 |
PM7_HOMO_Energy_ev | -8.413 |
PM7_LUMO_Energy_ev | -0.818 |
PM7_COSMO_Area_square_ang | 398.24 |
PM7_COSMO_Volue_cubic_ang | 442.22 |
PM7_Electron_Affinity_ev | 0.818 |
PM7_Ionization_Energy_ev | 8.413 |
PM7_Energy_Gap_ev | 7.595 |
PM7_Global_Hardness_ev | 3.7975 |
PM7_Global_Softness_ev | 0.2633311389071758 |
PM7_Chemical_Potential_ev | -4.6155 |
PM7_Electronigativity_ev | 4.6155 |
PM7_Back_Donation_Energy_ev | -0.949375 |
PM7_Electrophilicity_ev | 2.8048505924950624 |
OPENEYE_Name | (~{E})-~{N}-[(1~{S})-1-(4-fluoro-3-morpholino-phenyl)ethyl]-3-(4-fluorophenyl)prop-2-enamide |
SMILES | c1cc(ccc1C=CC(=O)NC(c2ccc(c(c2)N3CCOCC3)F)C)F |
Canonical_SMILES | O=C(N[C@H](c1ccc(c(c1)N1CCOCC1)F)C)/C=C/c1ccc(cc1)F |
InChI | 1/C21H22F2N2O2/c1-15(24-21(26)9-4-16-2-6-18(22)7-3-16)17-5-8-19(23)20(14-17)25-10-12-27-13-11-25/h2-9,14-15H,10-13H2,1H3,(H,24,26)/f/h24H |
InChI_3D | 1S/C21H22F2N2O2/c1-15(24-21(26)9-4-16-2-6-18(22)7-3-16)17-5-8-19(23)20(14-17)25-10-12-27-13-11-25/h2-9,14-15H,10-13H2,1H3,(H,24,26)/b9-4+/t15-/m0/s1 |
AuxInfo | 1/1/N:20,1,2,13,3,4,5,6,14,16,17,18,19,7,21,8,9,11,12,10,15,26,27,23,22,24,25/E:(2,3)(6,7)(10,11)(12,13)/F:m/E:m/rA:49cCCCCCCCCCCCCCCCCCCCCCNNOOFFHHHHHHHHHHHHHHHHHHHHHH/rB:;;d1;s2;d3;;s1d2;s3d7;s7;s4d5;s6d10;s8;w13;s14;;;s16;s17;;s9s20;s10s16s17;s15s21;d15;s18s19;s11;s12;s1;s2;s3;s4;s5;s6;s7;s13;s14;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s20;s21;s23;/rC:2.6249,-8.6897,0;1.1198,-7.8266,0;.8764,-3.5026,0;2.1249,-9.5617,0;.6198,-8.6986,0;.0044,-3.0026,0;1.7395,-1.9975,0;2.1198,-7.8266,0;1.7396,-2.9976,0;.8675,-1.4975,0;1.1198,-9.5706,0;-.0045,-1.9975,0;2.6173,-6.9591,0;2.1147,-6.0945,0;2.6122,-5.227,0;;1.735,0,0;0,1.0052,0;1.735,1.0052,0;3.4746,-3.9924,0;2.6071,-3.495,0;.8675,-.4975,0;2.1096,-4.3625,0;3.6122,-5.2241,0;.8675,1.5129,0;.6223,-10.4381,0;-.872,-1.5001,0;3.1249,-8.6875,0;.8692,-7.394,0;.8786,-4.0026,0;2.3774,-9.9932,0;.1198,-8.6986,0;-.4271,-3.2552,0;2.1721,-1.7469,0;3.1173,-6.9576,0;1.6147,-6.096,0;-.1701,-.4702,0;-.4925,.0863,0;2.2275,.0863,0;1.9051,-.4702,0;-.4922,.9174,0;-.1729,1.4744,0;1.9079,1.4744,0;2.2272,.9174,0;3.2258,-4.4262,0;3.7233,-3.5587,0;3.9083,-4.2412,0;2.8558,-3.0613,0;1.6096,-4.364,0; |
Duplicates | CHEMBL100379 |
mol2_Path | /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100250-0000100499/CHEMBL100379.mol2 |
pdbqt_Path | /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100250-0000100499/CHEMBL100379.pdbqt |
sdf_Path | /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100250-0000100499/CHEMBL100379.sdf |