CompChem-Database: details for selected entry

DB00502_p7 (536)

FormulaC21H24ClFNO2
MW376.88
InChIKeyLNEPOXFFQSENCJ-RETITHKQNA-O
Entry_Date2023-09-01
Net_Charge1
Number_Atoms50
Number_Heavy_Atoms26
Number_Rings3
Number_Bonds52
Rotat_Bonds7
Unbranched_Chain3
Chiral_Centers0
ONatoms3
HB_Donor2
HB_Acceptor2
OpenEye_HB_Donors2
OpenEye_HB_Acceptors2
Lipinski_HB_Donors2
Lipinski_HB_Acceptors3
Lipinski_Violations0
XLogP30
XLogP4.26
logP4.5777
PSA41.74
MR106.445
ABS0.55
Solubilitypoorly
AggregatorPass
PM7_Heat_of_Formation_kcal_per_mol37.96486
PM7_Total_Energy_ev-4406.38111
PM7_Electronic_Energy_ev-34450.8048
PM7_Dipole_Debye6.88173
PM7_Point_GroupC1
PM7_HOMO_Energy_ev-12.092
PM7_LUMO_Energy_ev-3.907
PM7_COSMO_Area_square_ang380.71
PM7_COSMO_Volue_cubic_ang448.86
PM7_Electron_Affinity_ev3.907
PM7_Ionization_Energy_ev12.092
PM7_Energy_Gap_ev8.185
PM7_Global_Hardness_ev4.0925
PM7_Global_Softness_ev0.24434941967012827
PM7_Chemical_Potential_ev-7.9995
PM7_Electronigativity_ev7.9995
PM7_Back_Donation_Energy_ev-1.023125
PM7_Electrophilicity_ev7.818204062309102
OPENEYE_Name4-[4-(4-chlorophenyl)-4-hydroxy-piperidin-1-ium-1-yl]-1-(4-fluorophenyl)butan-1-one
SMILESc1cc(ccc1C(=O)CCC[NH+]2CCC(CC2)(c3ccc(cc3)Cl)O)F
Canonical_SMILESFc1ccc(cc1)C(=O)CCC[N@@H+]1CC[C@](CC1)(O)c1ccc(cc1)Cl
InChI1/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_3D1S/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
AuxInfo1/1/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;
DuplicatesDB00502_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