CHEMBL101148_p0_t1 (1229) |
Formula | C24H25F6N4O |
MW | 499.49 |
InChIKey | UVXYGQKELRXDBW-FNHDGOIRNA-O |
Entry_Date | 2023-09-01 |
Net_Charge | 1 |
Number_Atoms | 60 |
Number_Heavy_Atoms | 35 |
Number_Rings | 4 |
Number_Bonds | 63 |
Rotat_Bonds | 6 |
Unbranched_Chain | 1 |
Chiral_Centers | 3 |
ONatoms | 5 |
HB_Donor | 2 |
HB_Acceptor | 2 |
OpenEye_HB_Donors | 2 |
OpenEye_HB_Acceptors | 3 |
Lipinski_HB_Donors | 2 |
Lipinski_HB_Acceptors | 5 |
Lipinski_Violations | 1 |
XLogP3 | 0 |
XLogP | 6.07 |
logP | 6.4779 |
PSA | 55.24 |
MR | 120.72 |
ABS | 0.55 |
Solubility | insoluble |
Aggregator | Pass |
PM7_Heat_of_Formation_kcal_per_mol | -119.60114 |
PM7_Total_Energy_ev | -7112.83216 |
PM7_Electronic_Energy_ev | -61566.89333 |
PM7_Dipole_Debye | 17.53354 |
PM7_Point_Group | C1 |
PM7_HOMO_Energy_ev | -12.907 |
PM7_LUMO_Energy_ev | -3.847 |
PM7_COSMO_Area_square_ang | 425.79 |
PM7_COSMO_Volue_cubic_ang | 562.45 |
PM7_Electron_Affinity_ev | 3.847 |
PM7_Ionization_Energy_ev | 12.907 |
PM7_Energy_Gap_ev | 9.06 |
PM7_Global_Hardness_ev | 4.53 |
PM7_Global_Softness_ev | 0.22075055187637968 |
PM7_Chemical_Potential_ev | -8.377 |
PM7_Electronigativity_ev | 8.377 |
PM7_Back_Donation_Energy_ev | -1.1325 |
PM7_Electrophilicity_ev | 7.745488852097131 |
OPENEYE_Name | (1~{R},2~{S},3~{S})-3-[(1~{R})-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-2-phenyl-1-(1~{H}-1,2,4-triazol-5-ylmethyl)piperidin-1-ium |
SMILES | c1ccc(cc1)C2C(CCC[NH+]2Cc3ncn[nH]3)OC(c4cc(cc(c4)C(F)(F)F)C(F)(F)F)C |
Canonical_SMILES | C[C@H](c1cc(cc(c1)C(F)(F)F)C(F)(F)F)O[C@H]1CCC[N@@H+]([C@H]1c1ccccc1)Cc1ncn[nH]1 |
InChI | 1/C24H24F6N4O/c1-15(17-10-18(23(25,26)27)12-19(11-17)24(28,29)30)35-20-8-5-9-34(13-21-31-14-32-33-21)22(20)16-6-3-2-4-7-16/h2-4,6-7,10-12,14-15,20,22H,5,8-9,13H2,1H3,(H,31,32,33)/p+1/fC24H25F6N4O/h33-34H/q+1 |
InChI_3D | 1S/C24H24F6N4O/c1-15(17-10-18(23(25,26)27)12-19(11-17)24(28,29)30)35-20-8-5-9-34(13-21-31-14-32-33-21)22(20)16-6-3-2-4-7-16/h2-4,6-7,10-12,14-15,20,22H,5,8-9,13H2,1H3,(H,31,32,33)/p+1/t15-,20+,22+/m1/s1 |
AuxInfo | 1/1/N:20,1,2,3,15,4,5,16,17,6,7,8,21,9,22,10,11,12,13,19,14,18,23,24,30,31,32,33,34,35,25,26,27,28,29/E:(3,4)(6,7)(10,11)(18,19)(23,24)(25,26,27,28,29,30)/F:m/E:m/rA:60cCCCCCCCCCCCCCCCCCCCCCCCCNNNN+OFFFFFFHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;;;;d4s5;d6s7;s6d8;d7s8;;;s15;s15;s10;s16s18;;s14;s11s20;s12;s13;s9d14;d9;s14s26;s17s18s21;s19s22;s23;s23;s23;s24;s24;s24;s1;s2;s3;s4;s5;s6;s7;s8;s9;s15;s15;s16;s16;s17;s17;s18;s19;s20;s20;s20;s21;s21;s22;s27;s28;/rC:2.1675,5.0312,0;2.8095,4.2645,0;1.1815,4.8643,0;2.462,3.3213,0;.834,3.9211,0;5.2043,.3794,0;4.9072,2.0889,0;6.5362,1.4915,0;-2.379,5.6129,0;1.4725,3.1448,0;4.5612,1.1451,0;6.1901,.5478,0;5.8965,2.2668,0;-1.7718,4.1135,0;-.8675,.4975,0;;-.8675,1.5027,0;.8675,1.5027,0;.8675,.4975,0;3.0101,-.1421,0;-1.1275,3.3488,0;2.8375,.8429,0;6.8299,-.2208,0;6.2408,3.2057,0;-1.5289,5.0835,0;-3.1468,4.9698,0;-2.7694,4.0388,0;0,2.0104,0;1.8525,.6702,0;7.5984,.4191,0;6.0614,-.8606,0;7.4697,-.9893,0;5.3019,3.55,0;7.1797,2.8614,0;6.5851,4.1446,0;2.3404,5.5004,0;3.3022,4.3501,0;.8622,5.2491,0;2.783,2.9379,0;.341,3.8377,0;5.0322,-.0901,0;4.5856,2.4717,0;7.029,1.5757,0;-2.4141,6.1117,0;-1.0376,.0273,0;-1.36,.5838,0;.321,-.3833,0;-.321,-.3833,0;-1.3597,1.4149,0;-1.0404,1.9719,0;1.3597,1.4149,0;1.0376,.0273,0;3.5026,-.0557,0;2.5177,-.2284,0;3.0965,-.6346,0;-.7451,3.6709,0;-1.5099,3.0266,0;2.7511,1.3354,0;-3.033,3.6139,0;.3221,2.3928,0; |
Duplicates | CHEMBL101148_p0_t1;CHEMBL101148_p7_t1 |
mol2_Path | /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101000-0000101249/CHEMBL101148_p0_t1.mol2 |
pdbqt_Path | /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101000-0000101249/CHEMBL101148_p0_t1.pdbqt |
sdf_Path | /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101000-0000101249/CHEMBL101148_p0_t1.sdf |