DB00502_p7 (536) |
Formula | C21H24ClFNO2 |
MW | 376.88 |
InChIKey | LNEPOXFFQSENCJ-RETITHKQNA-O |
Entry_Date | 2023-09-01 |
Net_Charge | 1 |
Number_Atoms | 50 |
Number_Heavy_Atoms | 26 |
Number_Rings | 3 |
Number_Bonds | 52 |
Rotat_Bonds | 7 |
Unbranched_Chain | 3 |
Chiral_Centers | 0 |
ONatoms | 3 |
HB_Donor | 2 |
HB_Acceptor | 2 |
OpenEye_HB_Donors | 2 |
OpenEye_HB_Acceptors | 2 |
Lipinski_HB_Donors | 2 |
Lipinski_HB_Acceptors | 3 |
Lipinski_Violations | 0 |
XLogP3 | 0 |
XLogP | 4.26 |
logP | 4.5777 |
PSA | 41.74 |
MR | 106.445 |
ABS | 0.55 |
Solubility | poorly |
Aggregator | Pass |
PM7_Heat_of_Formation_kcal_per_mol | 37.96486 |
PM7_Total_Energy_ev | -4406.38111 |
PM7_Electronic_Energy_ev | -34450.8048 |
PM7_Dipole_Debye | 6.88173 |
PM7_Point_Group | C1 |
PM7_HOMO_Energy_ev | -12.092 |
PM7_LUMO_Energy_ev | -3.907 |
PM7_COSMO_Area_square_ang | 380.71 |
PM7_COSMO_Volue_cubic_ang | 448.86 |
PM7_Electron_Affinity_ev | 3.907 |
PM7_Ionization_Energy_ev | 12.092 |
PM7_Energy_Gap_ev | 8.185 |
PM7_Global_Hardness_ev | 4.0925 |
PM7_Global_Softness_ev | 0.24434941967012827 |
PM7_Chemical_Potential_ev | -7.9995 |
PM7_Electronigativity_ev | 7.9995 |
PM7_Back_Donation_Energy_ev | -1.023125 |
PM7_Electrophilicity_ev | 7.818204062309102 |
OPENEYE_Name | 4-[4-(4-chlorophenyl)-4-hydroxy-piperidin-1-ium-1-yl]-1-(4-fluorophenyl)butan-1-one |
SMILES | c1cc(ccc1C(=O)CCC[NH+]2CCC(CC2)(c3ccc(cc3)Cl)O)F |
Canonical_SMILES | Fc1ccc(cc1)C(=O)CCC[N@@H+]1CC[C@](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/p+1/fC21H24ClFNO2/h24H/q+1 |
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/p+1 |
AuxInfo | 1/1/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)/F:m/E:m/rA:50nCCCCCCCCCCCCCCCCCCCCCN+OOFClHHHHHHHHHHHHHHHHHHHHHHHH/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;s22;/rC:-3.3668,7.3464,0;-1.7352,6.7562,0;2.1081,-1.1661,0;.7779,-2.2801,0;-3.0248,8.2916,0;-1.3933,7.7014,0;2.7535,-1.9368,0;1.4233,-3.0507,0;-2.7202,6.5835,0;1.1236,-1.3417,0;-2.0363,8.474,0;2.4144,-2.883,0;-3.0604,5.6431,0;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;-2.4161,4.8783,0;-1.7718,4.1135,0;-1.1275,3.3488,0;0,2.0104,0;-4.0449,5.4675,0;-1.1236,-1.3417,0;-1.6962,9.4143,0;3.0564,-3.6496,0;-3.8589,7.2579,0;-1.4136,6.3733,0;2.2789,-.6962,0;.2853,-2.3657,0;-3.3481,8.6731,0;-.9008,7.7878,0;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;-2.0337,5.2005,0;-2.7985,4.5562,0;-1.3894,4.4357,0;-2.1542,3.7914,0;-.7451,3.6709,0;-1.5099,3.0266,0;-1.6161,-1.2553,0;.3221,2.3928,0; |
Duplicates | DB00502_p7 |
mol2_Path | /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000500-0000000749/DB00502_p7.mol2 |
pdbqt_Path | /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000500-0000000749/DB00502_p7.pdbqt |
sdf_Path | /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000500-0000000749/DB00502_p7.sdf |