CHEMBL5199698_p7 (2542686) |
Formula | C19H24F4N3O |
MW | 386.42 |
InChIKey | HVHRHDHQHUAOQI-CFKPRHHONA-O |
Entry_Date | 2023-10-01 |
Net_Charge | 1 |
Number_Atoms | 51 |
Number_Heavy_Atoms | 27 |
Number_Rings | 2 |
Number_Bonds | 52 |
Rotat_Bonds | 8 |
Unbranched_Chain | 2 |
Chiral_Centers | 1 |
ONatoms | 4 |
HB_Donor | 1 |
HB_Acceptor | 2 |
OpenEye_HB_Donors | 3 |
OpenEye_HB_Acceptors | 2 |
Lipinski_HB_Donors | 1 |
Lipinski_HB_Acceptors | 4 |
Lipinski_Violations | 0 |
XLogP3 | 0 |
XLogP | 3.74 |
logP | 4.4443 |
PSA | 62.65 |
MR | 96.9411 |
ABS | 0.55 |
Solubility | insoluble |
Aggregator | Pass |
PM7_Heat_of_Formation_kcal_per_mol | -39.53476 |
PM7_Total_Energy_ev | -5367.33134 |
PM7_Electronic_Energy_ev | -39704.61652 |
PM7_Dipole_Debye | 27.043 |
PM7_Point_Group | C1 |
PM7_HOMO_Energy_ev | -12.214 |
PM7_LUMO_Energy_ev | -3.809 |
PM7_COSMO_Area_square_ang | 385.03 |
PM7_COSMO_Volue_cubic_ang | 453.82 |
PM7_Electron_Affinity_ev | 3.809 |
PM7_Ionization_Energy_ev | 12.214 |
PM7_Energy_Gap_ev | 8.405 |
PM7_Global_Hardness_ev | 4.2025 |
PM7_Global_Softness_ev | 0.2379535990481856 |
PM7_Chemical_Potential_ev | -8.0115 |
PM7_Electronigativity_ev | 8.0115 |
PM7_Back_Donation_Energy_ev | -1.050625 |
PM7_Electrophilicity_ev | 7.6364226353361095 |
OPENEYE_Name | [(1~{S})-1-[[4-(difluoromethyl)-6-[2-(difluoromethyl)-4-pyridyl]-3-pyridyl]oxymethyl]-1,3-dimethyl-butyl]ammonium |
SMILES | c1cnc(cc1c2cc(c(cn2)OCC(C)(CC(C)C)[NH3+])C(F)F)C(F)F |
Canonical_SMILES | CC(C[C@@](COc1cnc(cc1C(F)F)c1ccnc(c1)C(F)F)([NH3+])C)C |
InChI | 1/C19H23F4N3O/c1-11(2)8-19(3,24)10-27-16-9-26-14(7-13(16)17(20)21)12-4-5-25-15(6-12)18(22)23/h4-7,9,11,17-18H,8,10,24H2,1-3H3/p+1/fC19H24F4N3O/h24H/q+1 |
InChI_3D | 1S/C19H23F4N3O/c1-11(2)8-19(3,24)10-27-16-9-26-14(7-13(16)17(20)21)12-4-5-25-15(6-12)18(22)23/h4-7,9,11,17-18H,8,10,24H2,1-3H3/p+1/t19-/m0/s1 |
AuxInfo | 1/1/N:11,12,13,1,4,2,3,14,5,15,18,6,7,9,10,8,16,17,19,24,25,26,27,22,21,20,23/E:(1,2)(20,21)(22,23)/F:m/E:m/rA:51cCCCCCCCCCCCCCCCCCCCNNN+OFFFFHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d1;;s1d2;d3;d5s7;s3s6;s2;;;;;;s7;s10;s11s12s14;s13s14s15;s5d9;s4d10;s19;s8s15;s16;s16;s17;s17;s1;s2;s3;s4;s5;s11;s11;s11;s12;s12;s12;s13;s13;s13;s14;s14;s15;s15;s16;s17;s18;s22;s22;s22;/rC:-.8675,.4975,0;.8675,.4975,0;-.872,-1.5,0;-.8675,1.5027,0;.8631,-2.5051,0;;-.8721,-2.5001,0;-.0089,-3.0051,0;0,-1,0;.8675,1.5027,0;3.9457,-5.1565,0;2.9381,-6.8842,0;2.2181,-4.1489,0;2.5781,-5.5165,0;.8505,-4.5089,0;-1.7396,-2.9975,0;1.735,2.0001,0;3.4419,-6.0204,0;1.7143,-5.0127,0;.872,-1.5,0;0,2.0104,0;1.2105,-5.8766,0;-.0133,-4.0051,0;-1.2421,-3.865,0;-2.237,-2.13,0;1.2376,2.8676,0;2.2324,1.1326,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3046,-1.2494,0;-1.3012,1.7514,0;1.2946,-2.7577,0;3.5138,-4.9046,0;4.3776,-5.4084,0;4.1976,-4.7246,0;3.37,-7.1361,0;2.5062,-6.6323,0;2.6862,-7.3161,0;1.7862,-3.897,0;2.65,-4.4008,0;2.47,-3.717,0;2.3262,-5.9485,0;2.83,-5.0846,0;.5986,-4.9408,0;1.1024,-4.077,0;-2.1733,-3.2462,0;2.1687,2.2489,0;3.8738,-6.2723,0;1.6424,-6.1285,0;.7786,-5.6247,0;.9586,-6.3085,0; |
Duplicates | CHEMBL5199698_p7 |
mol2_Path | /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199500-0005199749/CHEMBL5199698_p7.mol2 |
pdbqt_Path | /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199500-0005199749/CHEMBL5199698_p7.pdbqt |
sdf_Path | /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199500-0005199749/CHEMBL5199698_p7.sdf |