CHEMBL100249_p0 (271) |
Formula | C27H29F2NO |
MW | 421.53 |
InChIKey | NFBYPQJXZYCVMG-UHFFFAOYNA-N |
Entry_Date | 2023-09-01 |
Net_Charge | 0 |
Number_Atoms | 60 |
Number_Heavy_Atoms | 31 |
Number_Rings | 4 |
Number_Bonds | 63 |
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 | 6.84 |
logP | 6.2157 |
PSA | 12.47 |
MR | 124.977 |
ABS | 0.55 |
Solubility | poorly |
Aggregator | Pass |
PM7_Heat_of_Formation_kcal_per_mol | -68.69265 |
PM7_Total_Energy_ev | -5119.76192 |
PM7_Electronic_Energy_ev | -42652.85016 |
PM7_Dipole_Debye | 2.1823 |
PM7_Point_Group | C1 |
PM7_HOMO_Energy_ev | -8.786 |
PM7_LUMO_Energy_ev | -0.253 |
PM7_COSMO_Area_square_ang | 450.52 |
PM7_COSMO_Volue_cubic_ang | 528.49 |
PM7_Electron_Affinity_ev | 0.253 |
PM7_Ionization_Energy_ev | 8.786 |
PM7_Energy_Gap_ev | 8.533 |
PM7_Global_Hardness_ev | 4.2665 |
PM7_Global_Softness_ev | 0.23438415563107934 |
PM7_Chemical_Potential_ev | -4.5195 |
PM7_Electronigativity_ev | 4.5195 |
PM7_Back_Donation_Energy_ev | -1.066625 |
PM7_Electrophilicity_ev | 2.393751347708895 |
OPENEYE_Name | 4-[bis(4-fluorophenyl)methyl]-1-(3-phenoxypropyl)piperidine |
SMILES | c1ccc(cc1)OCCCN2CCC(CC2)C(c3ccc(cc3)F)c4ccc(cc4)F |
Canonical_SMILES | Fc1ccc(cc1)C(c1ccc(cc1)F)C1CCN(CC1)CCCOc1ccccc1 |
InChI | 1/C27H29F2NO/c28-24-11-7-21(8-12-24)27(22-9-13-25(29)14-10-22)23-15-18-30(19-16-23)17-4-20-31-26-5-2-1-3-6-26/h1-3,5-14,23,27H,4,15-20H2 |
InChI_3D | 1S/C27H29F2NO/c28-24-11-7-21(8-12-24)27(22-9-13-25(29)14-10-22)23-15-18-30(19-16-23)17-4-20-31-26-5-2-1-3-6-26/h1-3,5-14,23,27H,4,15-20H2 |
AuxInfo | 1/0/N:1,2,3,24,8,9,4,5,6,7,10,11,12,13,19,20,25,21,22,26,14,15,23,17,18,16,27,30,31,28,29/E:(2,3)(5,6)(7,8,9,10)(11,12,13,14)(15,16)(18,19)(21,22)(24,25)(28,29)/rA:60nCCCCCCCCCCCCCCCCCCCCCCCCCCCNOFFHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;;;s2;d3;d4;s5;d6;s7;s4d5;s6d7;d8s9;s10d11;s12d13;;;s19;s20;s19s20;;s24;s24;s14s15s23;s21s22s25;s16s26;s17;s18;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s19;s19;s20;s20;s21;s21;s22;s22;s23;s24;s24;s25;s25;s26;s26;s27;/rC:2.6071,7.5156,0;2.61,6.5156,0;1.7425,8.0181,0;-1.1565,-2.1196,0;-.0425,-3.4497,0;1.9015,-3.6217,0;3.2317,-2.5078,0;1.7395,6.013,0;.872,7.5155,0;-1.9271,-2.765,0;-.8132,-4.0951,0;2.5469,-4.3924,0;3.877,-3.2784,0;-.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;3.0401,7.7656,0;3.0434,6.2662,0;1.7432,8.5181,0;-1.2421,-1.627,0;.4274,-3.6205,0;1.4089,-3.7074,0;3.4024,-2.0378,0;1.7409,5.513,0;.4397,7.7668,0;-2.3963,-2.5921,0;-.7254,-4.5874,0;2.374,-4.8615,0;4.3693,-3.1906,0;-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 | CHEMBL100249_p0 |
mol2_Path | /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100000-0000100249/CHEMBL100249_p0.mol2 |
pdbqt_Path | /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100000-0000100249/CHEMBL100249_p0.pdbqt |
sdf_Path | /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100000-0000100249/CHEMBL100249_p0.sdf |