CHEMBL100455_s0_p0 (474) |
Formula | C21H25F2NO2 |
MW | 361.43 |
InChIKey | QZKLNOJGEMHCSL-UHFFFAOYNA-N |
Entry_Date | 2023-09-01 |
Net_Charge | 0 |
Number_Atoms | 51 |
Number_Heavy_Atoms | 26 |
Number_Rings | 3 |
Number_Bonds | 53 |
Rotat_Bonds | 8 |
Unbranched_Chain | 4 |
Chiral_Centers | 1 |
ONatoms | 3 |
HB_Donor | 1 |
HB_Acceptor | 1 |
OpenEye_HB_Donors | 1 |
OpenEye_HB_Acceptors | 2 |
Lipinski_HB_Donors | 1 |
Lipinski_HB_Acceptors | 3 |
Lipinski_Violations | 0 |
XLogP3 | 0 |
XLogP | 4.18 |
logP | 4.1172 |
PSA | 32.7 |
MR | 101.652 |
ABS | 0.55 |
Solubility | poorly |
Aggregator | Pass |
PM7_Heat_of_Formation_kcal_per_mol | -135.88167 |
PM7_Total_Energy_ev | -4624.44782 |
PM7_Electronic_Energy_ev | -34018.65552 |
PM7_Dipole_Debye | 3.09344 |
PM7_Point_Group | C1 |
PM7_HOMO_Energy_ev | -8.807 |
PM7_LUMO_Energy_ev | -0.384 |
PM7_COSMO_Area_square_ang | 388.81 |
PM7_COSMO_Volue_cubic_ang | 443.74 |
PM7_Electron_Affinity_ev | 0.384 |
PM7_Ionization_Energy_ev | 8.807 |
PM7_Energy_Gap_ev | 8.423 |
PM7_Global_Hardness_ev | 4.2115 |
PM7_Global_Softness_ev | 0.23744509082274723 |
PM7_Chemical_Potential_ev | -4.5955 |
PM7_Electronigativity_ev | 4.5955 |
PM7_Back_Donation_Energy_ev | -1.052875 |
PM7_Electrophilicity_ev | 2.5072563516561797 |
OPENEYE_Name | (~{S})-[1-[3-(4-fluorophenoxy)propyl]-4-piperidyl]-(4-fluorophenyl)methanol |
SMILES | c1cc(ccc1C(C2CCN(CC2)CCCOc3ccc(cc3)F)O)F |
Canonical_SMILES | Fc1ccc(cc1)OCCCN1CCC(CC1)[C@@H](c1ccc(cc1)F)O |
InChI | 1/C21H25F2NO2/c22-18-4-2-16(3-5-18)21(25)17-10-13-24(14-11-17)12-1-15-26-20-8-6-19(23)7-9-20/h2-9,17,21,25H,1,10-15H2 |
InChI_3D | 1S/C21H25F2NO2/c22-18-4-2-16(3-5-18)21(25)17-10-13-24(14-11-17)12-1-15-26-20-8-6-19(23)7-9-20/h2-9,17,21,25H,1,10-15H2/t21-/m1/s1 |
AuxInfo | 1/0/N:18,1,2,5,6,7,8,3,4,13,14,19,15,16,20,9,17,11,12,10,21,25,26,22,23,24/E:(2,3)(4,5)(6,7)(8,9)(10,11)(13,14)/rA:51cCCCCCCCCCCCCCCCCCCCCCNOOFFHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;d1;s2;d3;s4;s1d2;s3d4;s5d6;s7d8;;;s13;s14;s13s14;;s18;s18;s9s17;s15s16s19;s21;s10s20;s11;s12;s1;s2;s3;s4;s5;s6;s7;s8;s13;s13;s14;s14;s15;s15;s16;s16;s17;s18;s18;s19;s19;s20;s20;s21;s23;/rC:2.7501,-1.9328,0;1.42,-3.0467,0;.8631,7.5104,0;1.7306,6.0079,0;3.3955,-2.7034,0;2.0653,-3.8174,0;1.7337,8.013,0;2.6012,6.5105,0;1.7656,-2.1083,0;.866,6.5104,0;3.0564,-3.6496,0;2.6071,7.5156,0;-.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;.3569,-1.9837,0;0,6.0104,0;3.6984,-4.4163,0;3.4731,8.0156,0;2.9209,-1.4628,0;.9273,-3.1324,0;.4297,7.7598,0;1.7299,5.5079,0;3.8877,-2.6156,0;1.8925,-4.2865,0;1.7322,8.513,0;3.0334,6.2592,0;-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;-.1128,-1.8122,0; |
Duplicates | CHEMBL100455_s0_p0 |
mol2_Path | /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100250-0000100499/CHEMBL100455_s0_p0.mol2 |
pdbqt_Path | /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100250-0000100499/CHEMBL100455_s0_p0.pdbqt |
sdf_Path | /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100250-0000100499/CHEMBL100455_s0_p0.sdf |