CHEMBL5199904_p0 (2542896) |
Formula | C20H24F2N4O2 |
MW | 390.44 |
InChIKey | DGRFHIHEGACPLB-LQFNOIFHNA-N |
Entry_Date | 2023-10-01 |
Net_Charge | 0 |
Number_Atoms | 52 |
Number_Heavy_Atoms | 28 |
Number_Rings | 3 |
Number_Bonds | 54 |
Rotat_Bonds | 6 |
Unbranched_Chain | 2 |
Chiral_Centers | 2 |
ONatoms | 6 |
HB_Donor | 1 |
HB_Acceptor | 2 |
OpenEye_HB_Donors | 1 |
OpenEye_HB_Acceptors | 2 |
Lipinski_HB_Donors | 1 |
Lipinski_HB_Acceptors | 6 |
Lipinski_Violations | 0 |
XLogP3 | 0 |
XLogP | 2.39 |
logP | 3.7435 |
PSA | 57.7 |
MR | 109.204 |
ABS | 0.55 |
Solubility | poorly |
Aggregator | Pass |
PM7_Heat_of_Formation_kcal_per_mol | -107.72379 |
PM7_Total_Energy_ev | -5046.45871 |
PM7_Electronic_Energy_ev | -39063.55893 |
PM7_Dipole_Debye | 3.22111 |
PM7_Point_Group | C1 |
PM7_HOMO_Energy_ev | -8.712 |
PM7_LUMO_Energy_ev | -0.493 |
PM7_COSMO_Area_square_ang | 401.87 |
PM7_COSMO_Volue_cubic_ang | 456.39 |
PM7_Electron_Affinity_ev | 0.493 |
PM7_Ionization_Energy_ev | 8.712 |
PM7_Energy_Gap_ev | 8.219 |
PM7_Global_Hardness_ev | 4.1095 |
PM7_Global_Softness_ev | 0.24333860566978952 |
PM7_Chemical_Potential_ev | -4.6025 |
PM7_Electronigativity_ev | 4.6025 |
PM7_Back_Donation_Energy_ev | -1.027375 |
PM7_Electrophilicity_ev | 2.5773216023847185 |
OPENEYE_Name | (2~{R})-~{N}-[(1~{R})-1-(4-fluoro-3-methoxy-phenyl)ethyl]-4-(3-fluoro-4-pyridyl)-2-methyl-piperazine-1-carboxamide |
SMILES | c1cc(c(cc1C(C)NC(=O)N2CCN(CC2C)c3ccncc3F)OC)F |
Canonical_SMILES | COc1cc(ccc1F)[C@H](NC(=O)N1CCN(C[C@H]1C)c1ccncc1F)C |
InChI | 1/C20H24F2N4O2/c1-13-12-25(18-6-7-23-11-17(18)22)8-9-26(13)20(27)24-14(2)15-4-5-16(21)19(10-15)28-3/h4-7,10-11,13-14H,8-9,12H2,1-3H3,(H,24,27)/f/h24H |
InChI_3D | 1S/C20H24F2N4O2/c1-13-12-25(18-6-7-23-11-17(18)22)8-9-26(13)20(27)24-14(2)15-4-5-16(21)19(10-15)28-3/h4-7,10-11,13-14H,8-9,12H2,1-3H3,(H,24,27)/t13-,14-/m1/s1 |
AuxInfo | 1/1/N:17,18,19,1,2,3,5,13,14,4,6,15,16,20,7,10,11,8,9,12,27,28,21,24,22,23,25,26/F:m/rA:52cCCCCCCCCCCCCCCCCCCCCNNNNOOFFHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;d3;;s1d4;s3;s4;s2d9;s6d8;;;s13;;s15;s16;;;s7s18;s5d6;s8s13s15;s12s14s16;s12s20;d12;s9s19;s10;s11;s1;s2;s3;s4;s5;s6;s13;s13;s14;s14;s15;s15;s16;s17;s17;s17;s18;s18;s18;s19;s19;s19;s20;s24;/rC:-.0015,-8.5077,0;-.0015,-9.5129,0;-.8675,.4975,0;1.7335,-8.5077,0;-.8675,1.5027,0;.8675,1.5027,0;.866,-8.0102,0;;1.7335,-9.5129,0;.866,-10.0206,0;.8675,.4975,0;0,-4.7602,0;.8674,-1.4976,0;.8674,-2.5027,0;-.8674,-1.4976,0;-.8674,-2.5027,0;-1.4723,-4.1448,0;1.866,-6.2602,0;2.604,-11.0103,0;.866,-6.2602,0;0,2.0104,0;0,-1,0;0,-3.0102,0;.866,-5.2602,0;-.866,-5.2602,0;2.601,-10.0103,0;.866,-11.0206,0;1.7328,-.0038,0;-.4341,-8.2571,0;-.4352,-9.7616,0;-1.3001,.2469,0;2.1662,-8.2571,0;-1.3012,1.7514,0;1.3012,1.7514,0;1.0375,-1.0274,0;1.3599,-1.584,0;1.3596,-2.4149,0;1.0402,-2.9719,0;-1.3599,-1.584,0;-1.0375,-1.0274,0;-1.3596,-2.4149,0;-1.9415,-3.972,0;-1.0031,-4.3177,0;-1.6451,-4.614,0;1.866,-6.7602,0;1.866,-5.7602,0;2.366,-6.2602,0;2.104,-11.0118,0;3.104,-11.0089,0;2.6054,-11.5103,0;.366,-6.2602,0;1.299,-5.0102,0; |
Duplicates | CHEMBL5199904_p0 |
mol2_Path | /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199750-0005199999/CHEMBL5199904_p0.mol2 |
pdbqt_Path | /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199750-0005199999/CHEMBL5199904_p0.pdbqt |
sdf_Path | /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199750-0005199999/CHEMBL5199904_p0.sdf |