CHEMBL100191_s0_p7 (212) |
Formula | C18H27F3NO |
MW | 330.42 |
InChIKey | DIJHWDLCXYFXRM-PDOOBAOONA-O |
Entry_Date | 2023-09-01 |
Net_Charge | 1 |
Number_Atoms | 50 |
Number_Heavy_Atoms | 23 |
Number_Rings | 2 |
Number_Bonds | 51 |
Rotat_Bonds | 5 |
Unbranched_Chain | 1 |
Chiral_Centers | 1 |
ONatoms | 2 |
HB_Donor | 2 |
HB_Acceptor | 1 |
OpenEye_HB_Donors | 2 |
OpenEye_HB_Acceptors | 1 |
Lipinski_HB_Donors | 2 |
Lipinski_HB_Acceptors | 2 |
Lipinski_Violations | 0 |
XLogP3 | 0 |
XLogP | 4.67 |
logP | 3.0188 |
PSA | 24.67 |
MR | 87.7195 |
ABS | 0.55 |
Solubility | insoluble |
Aggregator | Pass |
PM7_Heat_of_Formation_kcal_per_mol | -63.48864 |
PM7_Total_Energy_ev | -4448.55687 |
PM7_Electronic_Energy_ev | -33789.98279 |
PM7_Dipole_Debye | 14.07394 |
PM7_Point_Group | C1 |
PM7_HOMO_Energy_ev | -13.229 |
PM7_LUMO_Energy_ev | -3.917 |
PM7_COSMO_Area_square_ang | 333.44 |
PM7_COSMO_Volue_cubic_ang | 415.21 |
PM7_Electron_Affinity_ev | 3.917 |
PM7_Ionization_Energy_ev | 13.229 |
PM7_Energy_Gap_ev | 9.312 |
PM7_Global_Hardness_ev | 4.656 |
PM7_Global_Softness_ev | 0.21477663230240548 |
PM7_Chemical_Potential_ev | -8.573 |
PM7_Electronigativity_ev | 8.573 |
PM7_Back_Donation_Energy_ev | -1.164 |
PM7_Electrophilicity_ev | 7.892647014604811 |
OPENEYE_Name | [(2~{R})-2-(1-hydroxycycloheptyl)-2-[4-(trifluoromethyl)phenyl]ethyl]-dimethyl-ammonium |
SMILES | c1cc(ccc1C(C2(CCCCCC2)O)C[NH+](C)C)C(F)(F)F |
Canonical_SMILES | FC(c1ccc(cc1)[C@@H](C1(O)CCCCCC1)C[NH+](C)C)(F)F |
InChI | 1/C18H26F3NO/c1-22(2)13-16(17(23)11-5-3-4-6-12-17)14-7-9-15(10-8-14)18(19,20)21/h7-10,16,23H,3-6,11-13H2,1-2H3/p+1/fC18H27F3NO/h22H/q+1 |
InChI_3D | 1S/C18H26F3NO/c1-22(2)13-16(17(23)11-5-3-4-6-12-17)14-7-9-15(10-8-14)18(19,20)21/h7-10,16,23H,3-6,11-13H2,1-2H3/p+1/t16-/m0/s1 |
AuxInfo | 1/1/N:14,15,7,8,9,10,1,2,3,4,11,12,16,5,6,17,13,18,21,22,23,19,20/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(19,20,21)/F:m/E:m/rA:50cCCCCCCCCCCCCCCCCCCN+OFFFHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;;s7;s7;s8;s9;s10;s11s12;;;;s5s13s16;s6;s14s15s16;s13;s18;s18;s18;s1;s2;s3;s4;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s14;s14;s14;s15;s15;s15;s16;s16;s17;s20;s19;/rC:5.3576,-2.7774,0;4.5872,-4.3319,0;6.2583,-3.2238,0;5.4878,-4.7783,0;4.5266,-3.3337,0;6.3279,-4.2265,0;;.9067,.4218,0;-.2348,-.9793,0;1.8095,-.0242,0;.3849,-1.7722,0;2.0268,-1.0034,0;1.3907,-1.7794,0;2.9665,-4.7926,0;1.6264,-5.2445,0;2.5146,-3.4525,0;2.9587,-2.5565,0;7.2239,-4.6706,0;2.0705,-4.3485,0;.9855,-3.4818,0;7.668,-3.7746,0;6.7798,-5.5665,0;8.1199,-5.1146,0;5.3252,-2.2784,0;4.1705,-4.6082,0;6.6738,-2.9456,0;5.518,-5.2774,0;-.5,.0059,0;-.1051,.4888,0;.5998,.8165,0;1.2228,.8092,0;-.5505,-1.367,0;-.683,-.7576,0;1.925,.4623,0;2.3095,-.0279,0;.4922,-2.2605,0;-.0675,-1.9851,0;2.4791,-.7903,0;2.3342,-1.3977,0;3.1885,-4.3446,0;2.7444,-5.2406,0;3.4145,-5.0146,0;2.0744,-5.4665,0;1.1784,-5.0225,0;1.4044,-5.6925,0;2.9626,-3.6746,0;2.0666,-3.2305,0;3.1807,-2.1086,0;.5064,-3.6248,0;1.6225,-4.1265,0; |
Duplicates | CHEMBL100191_s0_p7 |
mol2_Path | /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100000-0000100249/CHEMBL100191_s0_p7.mol2 |
pdbqt_Path | /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100000-0000100249/CHEMBL100191_s0_p7.pdbqt |
sdf_Path | /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100000-0000100249/CHEMBL100191_s0_p7.sdf |