CHEMBL100304_p0 (326) |
Formula | C31H31F2NO |
MW | 471.59 |
InChIKey | QBQAGZWTHCAYQV-UHFFFAOYNA-N |
Entry_Date | 2023-09-01 |
Net_Charge | 0 |
Number_Atoms | 66 |
Number_Heavy_Atoms | 35 |
Number_Rings | 5 |
Number_Bonds | 70 |
Rotat_Bonds | 8 |
Unbranched_Chain | 4 |
Chiral_Centers | 0 |
ONatoms | 2 |
HB_Donor | 0 |
HB_Acceptor | 0 |
OpenEye_HB_Donors | 0 |
OpenEye_HB_Acceptors | 1 |
Lipinski_HB_Donors | 0 |
Lipinski_HB_Acceptors | 2 |
Lipinski_Violations | 1 |
XLogP3 | 0 |
XLogP | 7.89 |
logP | 7.3689 |
PSA | 12.47 |
MR | 142.483 |
ABS | 0.55 |
Solubility | poorly |
Aggregator | Pass |
PM7_Heat_of_Formation_kcal_per_mol | -49.03923 |
PM7_Total_Energy_ev | -5637.89087 |
PM7_Electronic_Energy_ev | -49358.16365 |
PM7_Dipole_Debye | 2.23149 |
PM7_Point_Group | C1 |
PM7_HOMO_Energy_ev | -8.389 |
PM7_LUMO_Energy_ev | -0.676 |
PM7_COSMO_Area_square_ang | 496.61 |
PM7_COSMO_Volue_cubic_ang | 586.93 |
PM7_Electron_Affinity_ev | 0.676 |
PM7_Ionization_Energy_ev | 8.389 |
PM7_Energy_Gap_ev | 7.713 |
PM7_Global_Hardness_ev | 3.8565 |
PM7_Global_Softness_ev | 0.25930247633864906 |
PM7_Chemical_Potential_ev | -4.5325 |
PM7_Electronigativity_ev | 4.5325 |
PM7_Back_Donation_Energy_ev | -0.964125 |
PM7_Electrophilicity_ev | 2.663497504213665 |
OPENEYE_Name | 4-[bis(4-fluorophenyl)methyl]-1-[3-(2-naphthyloxy)propyl]piperidine |
SMILES | c1ccc2cc(ccc2c1)OCCCN3CCC(CC3)C(c4ccc(cc4)F)c5ccc(cc5)F |
Canonical_SMILES | Fc1ccc(cc1)C(c1ccc(cc1)F)C1CCN(CC1)CCCOc1ccc2c(c1)cccc2 |
InChI | 1/C31H31F2NO/c32-28-11-6-24(7-12-28)31(25-8-13-29(33)14-9-25)26-16-19-34(20-17-26)18-3-21-35-30-15-10-23-4-1-2-5-27(23)22-30/h1-2,4-15,22,26,31H,3,16-21H2 |
InChI_3D | 1S/C31H31F2NO/c32-28-11-6-24(7-12-28)31(25-8-13-29(33)14-9-25)26-16-19-34(20-17-26)18-3-21-35-30-15-10-23-4-1-2-5-27(23)22-30/h1-2,4-15,22,26,31H,3,16-21H2 |
AuxInfo | 1/0/N:1,2,28,3,4,6,7,8,9,5,11,12,13,14,10,23,24,29,25,26,30,15,16,18,19,27,17,21,22,20,31,34,35,32,33/E:(6,7,8,9)(11,12,13,14)(16,17)(19,20)(24,25)(28,29)(32,33)/rA:66nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNOFFHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;;;;;;d5;d6;s7;d8;s9;;d3s5;d4s15s16;s6d7;s8d9;s10d15;s11d12;s13d14;;;s23;s24;s23s24;;s28;s28;s18s19s27;s25s26s29;s20s30;s21;s22;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s23;s23;s24;s24;s25;s25;s26;s26;s27;s28;s28;s29;s29;s30;s30;s31;/rC:4.3398,7.5174,0;4.3395,6.5117,0;3.472,8.0154,0;3.4715,6.0041,0;1.7361,8.017,0;-1.1565,-2.1196,0;-.0425,-3.4497,0;1.9015,-3.6217,0;3.2317,-2.5078,0;.865,7.5161,0;-1.9271,-2.765,0;-.8132,-4.0951,0;2.5469,-4.3924,0;3.877,-3.2784,0;1.7382,6.0057,0;2.6027,7.5178,0;2.6037,6.5121,0;-.2181,-2.4652,0;2.2472,-2.6833,0;.866,6.5104,0;-1.7594,-3.756,0;3.5379,-4.2246,0;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;0,4.0104,0;0,3.0104,0;0,5.0104,0;1.1236,-1.3417,0;0,2.0104,0;0,6.0104,0;-2.5261,-4.3981,0;4.18,-4.9913,0;4.7725,7.7679,0;4.7732,6.2628,0;3.4723,8.5154,0;3.4714,5.5041,0;1.7363,8.517,0;-1.2421,-1.627,0;.4274,-3.6205,0;1.4089,-3.7074,0;3.4024,-2.0378,0;.4321,7.7663,0;-2.3963,-2.5921,0;-.7254,-4.5874,0;2.374,-4.8615,0;4.3693,-3.1906,0;1.7394,5.5057,0;-1.0376,.0273,0;-1.36,.5838,0;1.36,.5838,0;1.0376,.0273,0;-1.3597,1.4149,0;-1.0404,1.9719,0;1.0404,1.9719,0;1.3597,1.4149,0;-.321,-.3833,0;-.5,4.0104,0;.5,4.0104,0;.5,3.0104,0;-.5,3.0104,0;-.5,5.0104,0;.5,5.0104,0;1.5069,-1.0206,0; |
Duplicates | CHEMBL100304_p0 |
mol2_Path | /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100250-0000100499/CHEMBL100304_p0.mol2 |
pdbqt_Path | /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100250-0000100499/CHEMBL100304_p0.pdbqt |
sdf_Path | /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100250-0000100499/CHEMBL100304_p0.sdf |