CHEMBL100380 (402) |
Formula | C21H23FN2O2 |
MW | 354.42 |
InChIKey | CGYAPKNMCALELZ-MPIMZMORNA-N |
Entry_Date | 2023-09-01 |
Net_Charge | 0 |
Number_Atoms | 49 |
Number_Heavy_Atoms | 26 |
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 | 3.64 |
logP | 4.0088 |
PSA | 41.57 |
MR | 104.128 |
ABS | 0.55 |
Solubility | poorly |
Aggregator | Pass |
PM7_Heat_of_Formation_kcal_per_mol | -58.50058 |
PM7_Total_Energy_ev | -4317.50108 |
PM7_Electronic_Energy_ev | -32292.19593 |
PM7_Dipole_Debye | 3.19474 |
PM7_Point_Group | C1 |
PM7_HOMO_Energy_ev | -8.366 |
PM7_LUMO_Energy_ev | -0.6 |
PM7_COSMO_Area_square_ang | 391.21 |
PM7_COSMO_Volue_cubic_ang | 433.79 |
PM7_Electron_Affinity_ev | 0.6 |
PM7_Ionization_Energy_ev | 8.366 |
PM7_Energy_Gap_ev | 7.766 |
PM7_Global_Hardness_ev | 3.883 |
PM7_Global_Softness_ev | 0.25753283543651817 |
PM7_Chemical_Potential_ev | -4.483 |
PM7_Electronigativity_ev | 4.483 |
PM7_Back_Donation_Energy_ev | -0.97075 |
PM7_Electrophilicity_ev | 2.587855910378573 |
OPENEYE_Name | (~{E})-~{N}-[(1~{S})-1-(4-fluoro-3-morpholino-phenyl)ethyl]-3-phenyl-prop-2-enamide |
SMILES | c1ccc(cc1)C=CC(=O)NC(c2ccc(c(c2)N3CCOCC3)F)C |
Canonical_SMILES | O=C(N[C@H](c1ccc(c(c1)N1CCOCC1)F)C)/C=C/c1ccccc1 |
InChI | 1/C21H23FN2O2/c1-16(23-21(25)10-7-17-5-3-2-4-6-17)18-8-9-19(22)20(15-18)24-11-13-26-14-12-24/h2-10,15-16H,11-14H2,1H3,(H,23,25)/f/h23H |
InChI_3D | 1S/C21H23FN2O2/c1-16(23-21(25)10-7-17-5-3-2-4-6-17)18-8-9-19(22)20(15-18)24-11-13-26-14-12-24/h2-10,15-16H,11-14H2,1H3,(H,23,25)/b10-7+/t16-/m0/s1 |
AuxInfo | 1/1/N:20,1,2,3,4,5,13,6,7,14,16,17,18,19,8,21,9,10,12,11,15,26,23,22,24,25/E:(3,4)(5,6)(11,12)(13,14)/F:m/E:m/rA:49cCCCCCCCCCCCCCCCCCCCCCNNOOFHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;d6;;d4s5;s6d8;s8;s7d11;s9;w13;s14;;;s16;s17;;s10s20;s11s16s17;s15s21;d15;s18s19;s12;s1;s2;s3;s4;s5;s6;s7;s8;s13;s14;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s20;s21;s23;/rC:1.1198,-9.5706,0;.6147,-8.7075,0;2.1198,-9.5706,0;1.1147,-7.8355,0;2.6198,-8.6985,0;.8764,-3.5026,0;.0044,-3.0026,0;1.7395,-1.9975,0;2.1198,-7.8266,0;1.7396,-2.9976,0;.8675,-1.4975,0;-.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;-.872,-1.5001,0;.8711,-10.0044,0;.1147,-8.7097,0;2.3705,-10.0032,0;.8622,-7.404,0;3.1198,-8.6985,0;.8786,-4.0026,0;-.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 | CHEMBL100380 |
mol2_Path | /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100250-0000100499/CHEMBL100380.mol2 |
pdbqt_Path | /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100250-0000100499/CHEMBL100380.pdbqt |
sdf_Path | /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100250-0000100499/CHEMBL100380.sdf |