CHEMBL100141_p7 (154) |
Formula | C25H24F6NO2 |
MW | 484.47 |
InChIKey | IEYWODZRHHRXAA-WBVISNJINA-O |
Entry_Date | 2023-09-01 |
Net_Charge | 1 |
Number_Atoms | 58 |
Number_Heavy_Atoms | 34 |
Number_Rings | 4 |
Number_Bonds | 61 |
Rotat_Bonds | 6 |
Unbranched_Chain | 2 |
Chiral_Centers | 2 |
ONatoms | 3 |
HB_Donor | 1 |
HB_Acceptor | 0 |
OpenEye_HB_Donors | 1 |
OpenEye_HB_Acceptors | 1 |
Lipinski_HB_Donors | 1 |
Lipinski_HB_Acceptors | 3 |
Lipinski_Violations | 1 |
XLogP3 | 0 |
XLogP | 6.65 |
logP | 7.3918 |
PSA | 26.81 |
MR | 118.239 |
ABS | 0.55 |
Solubility | insoluble |
Aggregator | Pass |
PM7_Heat_of_Formation_kcal_per_mol | -175.03918 |
PM7_Total_Energy_ev | -6958.97027 |
PM7_Electronic_Energy_ev | -56896.90712 |
PM7_Dipole_Debye | 15.99577 |
PM7_Point_Group | C1 |
PM7_HOMO_Energy_ev | -12.709 |
PM7_LUMO_Energy_ev | -3.836 |
PM7_COSMO_Area_square_ang | 443.72 |
PM7_COSMO_Volue_cubic_ang | 549.12 |
PM7_Electron_Affinity_ev | 3.836 |
PM7_Ionization_Energy_ev | 12.709 |
PM7_Energy_Gap_ev | 8.873 |
PM7_Global_Hardness_ev | 4.4365 |
PM7_Global_Softness_ev | 0.22540290769750929 |
PM7_Chemical_Potential_ev | -8.2725 |
PM7_Electronigativity_ev | 8.2725 |
PM7_Back_Donation_Energy_ev | -1.109125 |
PM7_Electrophilicity_ev | 7.7126401724332245 |
OPENEYE_Name | (1~{R},2~{S},3~{S})-3-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-1-(2-furylmethyl)-2-phenyl-piperidin-1-ium |
SMILES | c1ccc(cc1)C2C(CCC[NH+]2Cc3ccco3)OCc4cc(cc(c4)C(F)(F)F)C(F)(F)F |
Canonical_SMILES | FC(c1cc(CO[C@H]2CCC[N@@H+]([C@H]2c2ccccc2)Cc2ccco2)cc(c1)C(F)(F)F)(F)F |
InChI | 1/C25H23F6NO2/c26-24(27,28)19-12-17(13-20(14-19)25(29,30)31)16-34-22-9-4-10-32(15-21-8-5-11-33-21)23(22)18-6-2-1-3-7-18/h1-3,5-8,11-14,22-23H,4,9-10,15-16H2/p+1/fC25H24F6NO2/h32H/q+1 |
InChI_3D | 1S/C25H23F6NO2/c26-24(27,28)19-12-17(13-20(14-19)25(29,30)31)16-34-22-9-4-10-32(15-21-8-5-11-33-21)23(22)18-6-2-1-3-7-18/h1-3,5-8,11-14,22-23H,4,9-10,15-16H2/p+1/t22-,23-/m0/s1 |
AuxInfo | 1/1/N:1,2,3,17,4,5,6,7,18,19,11,8,9,10,23,22,13,12,14,15,16,21,20,24,25,29,30,31,32,33,34,26,27,28/E:(2,3)(6,7)(12,13)(19,20)(24,25)(26,27,28,29,30,31)/F:m/E:m/rA:58cCCCCCCCCCCCCCCCCCCCCCCCCCN+OOFFFFFFHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;s2;d3;s4;;;;d4;d5s6;d8s9;s8d10;d9s10;d7;;s17;s17;s12;s18s20;s13;s16;s14;s15;s19s20s23;s11s16;s21s22;s24;s24;s24;s25;s25;s25;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s17;s17;s18;s18;s19;s19;s20;s21;s22;s22;s23;s23;s26;/rC:4.5695,.8424,0;3.9274,.0758,0;4.232,1.7838,0;-3.1492,4.97,0;2.9378,.2523,0;3.2424,1.9603,0;-2.7709,4.0427,0;1.5001,-3.7946,0;3.1326,-3.2067,0;2.8255,-4.9143,0;-2.3837,5.6133,0;2.5903,1.1954,0;2.1433,-3.0288,0;1.8362,-4.7364,0;3.4787,-4.1504,0;-1.7718,4.1135,0;-.8675,.4975,0;;-.8675,1.5027,0;.8675,1.5027,0;.8675,.4975,0;1.8031,-2.0885,0;-1.1275,3.3488,0;1.1897,-5.4994,0;4.463,-4.3274,0;0,2.0104,0;-1.5317,5.089,0;1.4629,-1.1481,0;1.9526,-6.1458,0;.4268,-4.8529,0;.5432,-6.2623,0;4.6399,-3.3432,0;4.286,-5.3116,0;5.4472,-4.5043,0;5.0617,.7546,0;4.0982,-.3942,0;4.5547,2.1657,0;-3.6346,5.09,0;2.6168,-.1311,0;3.0737,2.431,0;-3.0349,3.6181,0;1.008,-3.7061,0;3.4542,-2.8238,0;2.9936,-5.3853,0;-2.4204,6.112,0;-1.0376,.0273,0;-1.36,.5838,0;.321,-.3833,0;-.321,-.3833,0;-1.3597,1.4149,0;-1.0404,1.9719,0;1.0404,1.9719,0;1.36,.5838,0;1.3329,-2.2586,0;2.2732,-1.9184,0;-.7451,3.6709,0;-1.5099,3.0266,0;.3221,2.3928,0; |
Duplicates | CHEMBL100141_p7 |
mol2_Path | /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100000-0000100249/CHEMBL100141_p7.mol2 |
pdbqt_Path | /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100000-0000100249/CHEMBL100141_p7.pdbqt |
sdf_Path | /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100000-0000100249/CHEMBL100141_p7.sdf |