CHEMBL100191_s0_p0 (211) |
Formula | C18H26F3NO |
MW | 329.41 |
InChIKey | DIJHWDLCXYFXRM-UHFFFAOYNA-N |
Entry_Date | 2023-09-01 |
Net_Charge | 0 |
Number_Atoms | 49 |
Number_Heavy_Atoms | 23 |
Number_Rings | 2 |
Number_Bonds | 50 |
Rotat_Bonds | 5 |
Unbranched_Chain | 1 |
Chiral_Centers | 1 |
ONatoms | 2 |
HB_Donor | 1 |
HB_Acceptor | 1 |
OpenEye_HB_Donors | 1 |
OpenEye_HB_Acceptors | 2 |
Lipinski_HB_Donors | 1 |
Lipinski_HB_Acceptors | 2 |
Lipinski_Violations | 0 |
XLogP3 | 0 |
XLogP | 4.67 |
logP | 4.4359 |
PSA | 23.47 |
MR | 86.4618 |
ABS | 0.55 |
Solubility | insoluble |
Aggregator | Pass |
PM7_Heat_of_Formation_kcal_per_mol | -202.09828 |
PM7_Total_Energy_ev | -4441.25299 |
PM7_Electronic_Energy_ev | -33267.05995 |
PM7_Dipole_Debye | 7.20886 |
PM7_Point_Group | C1 |
PM7_HOMO_Energy_ev | -8.774 |
PM7_LUMO_Energy_ev | -0.218 |
PM7_COSMO_Area_square_ang | 332.84 |
PM7_COSMO_Volue_cubic_ang | 410.28 |
PM7_Electron_Affinity_ev | 0.218 |
PM7_Ionization_Energy_ev | 8.774 |
PM7_Energy_Gap_ev | 8.556 |
PM7_Global_Hardness_ev | 4.278 |
PM7_Global_Softness_ev | 0.2337540906965872 |
PM7_Chemical_Potential_ev | -4.496 |
PM7_Electronigativity_ev | 4.496 |
PM7_Back_Donation_Energy_ev | -1.0695 |
PM7_Electrophilicity_ev | 2.3625544647031322 |
OPENEYE_Name | 1-[(1~{R})-2-(dimethylamino)-1-[4-(trifluoromethyl)phenyl]ethyl]cycloheptanol |
SMILES | c1cc(ccc1C(C2(CCCCCC2)O)CN(C)C)C(F)(F)F |
Canonical_SMILES | CN(C[C@H](C1(O)CCCCCC1)c1ccc(cc1)C(F)(F)F)C |
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 |
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/t16-/m0/s1 |
AuxInfo | 1/0/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)/rA:49cCCCCCCCCCCCCCCCCCCNOFFFHHHHHHHHHHHHHHHHHHHHHHHHHH/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;/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;1.0725,-4.4119,0;2.6244,-5.1811,0;2.5146,-3.4525,0;2.9587,-2.5565,0;7.2239,-4.6706,0;2.0705,-4.3485,0;1.1592,-2.7522,0;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;1.0408,-3.9129,0;1.1042,-4.9109,0;.5735,-4.4436,0;2.2081,-5.4581,0;3.0407,-4.9041,0;2.9014,-5.5974,0;2.0666,-3.2305,0;2.9626,-3.6746,0;3.1807,-2.1086,0;.68,-2.8952,0; |
Duplicates | CHEMBL100191_s0_p0 |
mol2_Path | /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100000-0000100249/CHEMBL100191_s0_p0.mol2 |
pdbqt_Path | /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100000-0000100249/CHEMBL100191_s0_p0.pdbqt |
sdf_Path | /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100000-0000100249/CHEMBL100191_s0_p0.sdf |