DB00502_p0 (535) |
Formula | C21H23ClFNO2 |
MW | 375.87 |
InChIKey | LNEPOXFFQSENCJ-UHFFFAOYNA-N |
Entry_Date | 2023-09-01 |
Net_Charge | 0 |
Number_Atoms | 49 |
Number_Heavy_Atoms | 26 |
Number_Rings | 3 |
Number_Bonds | 51 |
Rotat_Bonds | 7 |
Unbranched_Chain | 3 |
Chiral_Centers | 0 |
ONatoms | 3 |
HB_Donor | 1 |
HB_Acceptor | 2 |
OpenEye_HB_Donors | 1 |
OpenEye_HB_Acceptors | 3 |
Lipinski_HB_Donors | 1 |
Lipinski_HB_Acceptors | 3 |
Lipinski_Violations | 0 |
XLogP3 | 0 |
XLogP | 4.26 |
logP | 4.3635 |
PSA | 40.54 |
MR | 105.482 |
ABS | 0.55 |
Solubility | poorly |
Aggregator | Pass |
PM7_Heat_of_Formation_kcal_per_mol | -96.2304 |
PM7_Total_Energy_ev | -4398.98639 |
PM7_Electronic_Energy_ev | -33993.48426 |
PM7_Dipole_Debye | 2.63994 |
PM7_Point_Group | C1 |
PM7_HOMO_Energy_ev | -9.042 |
PM7_LUMO_Energy_ev | -0.79 |
PM7_COSMO_Area_square_ang | 378.35 |
PM7_COSMO_Volue_cubic_ang | 452.72 |
PM7_Electron_Affinity_ev | 0.79 |
PM7_Ionization_Energy_ev | 9.042 |
PM7_Energy_Gap_ev | 8.252 |
PM7_Global_Hardness_ev | 4.126 |
PM7_Global_Softness_ev | 0.2423654871546292 |
PM7_Chemical_Potential_ev | -4.916 |
PM7_Electronigativity_ev | 4.916 |
PM7_Back_Donation_Energy_ev | -1.0315 |
PM7_Electrophilicity_ev | 2.928630150266602 |
OPENEYE_Name | 4-[4-(4-chlorophenyl)-4-hydroxy-1-piperidyl]-1-(4-fluorophenyl)butan-1-one |
SMILES | c1cc(ccc1C(=O)CCCN2CCC(CC2)(c3ccc(cc3)Cl)O)F |
Canonical_SMILES | Fc1ccc(cc1)C(=O)CCCN1CCC(CC1)(O)c1ccc(cc1)Cl |
InChI | 1/C21H23ClFNO2/c22-18-7-5-17(6-8-18)21(26)11-14-24(15-12-21)13-1-2-20(25)16-3-9-19(23)10-4-16/h3-10,26H,1-2,11-15H2 |
InChI_3D | 1S/C21H23ClFNO2/c22-18-7-5-17(6-8-18)21(26)11-14-24(15-12-21)13-1-2-20(25)16-3-9-19(23)10-4-16/h3-10,26H,1-2,11-15H2 |
AuxInfo | 1/0/N:20,19,1,2,3,4,7,8,5,6,14,15,21,16,17,9,10,12,11,13,18,26,25,22,23,24/E:(3,4)(5,6)(7,8)(9,10)(11,12)(14,15)/rA:49nCCCCCCCCCCCCCCCCCCCCCNOOFClHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;d1;s2;d3;s4;s1d2;s3d4;s5d6;s7d8;s9;;;s14;s15;s10s14s15;s13;s19;s20;s16s17s21;d13;s18;s11;s12;s1;s2;s3;s4;s5;s6;s7;s8;s14;s14;s15;s15;s16;s16;s17;s17;s19;s19;s20;s20;s21;s21;s24;/rC:.8631,7.5104,0;1.7306,6.0079,0;2.1081,-1.1661,0;.7779,-2.2801,0;1.7337,8.013,0;2.6012,6.5105,0;2.7535,-1.9368,0;1.4233,-3.0507,0;.866,6.5104,0;1.1236,-1.3417,0;2.6071,7.5156,0;2.4144,-2.883,0;0,6.0104,0;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;0,5.0104,0;0,4.0104,0;0,3.0104,0;0,2.0104,0;-.866,6.5104,0;-1.1236,-1.3417,0;3.4731,8.0156,0;3.0564,-3.6496,0;.4297,7.7598,0;1.7299,5.5079,0;2.2789,-.6962,0;.2853,-2.3657,0;1.7322,8.513,0;3.0334,6.2592,0;3.2457,-1.849,0;1.2505,-3.5199,0;-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;.5,5.0104,0;-.5,5.0104,0;.5,4.0104,0;-.5,4.0104,0;.5,3.0104,0;-.5,3.0104,0;-1.6161,-1.2553,0; |
Duplicates | DB00502_p0 |
mol2_Path | /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000500-0000000749/DB00502_p0.mol2 |
pdbqt_Path | /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000500-0000000749/DB00502_p0.pdbqt |
sdf_Path | /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000500-0000000749/DB00502_p0.sdf |