CHEMBL100106_p0 (110) |
Formula | C22H25NO |
MW | 319.45 |
InChIKey | LFJQOVLFWIGJKY-UHFFFAOYNA-N |
Entry_Date | 2023-09-01 |
Net_Charge | 0 |
Number_Atoms | 49 |
Number_Heavy_Atoms | 24 |
Number_Rings | 3 |
Number_Bonds | 51 |
Rotat_Bonds | 3 |
Unbranched_Chain | 1 |
Chiral_Centers | 0 |
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 | 4.32 |
logP | 4.0146 |
PSA | 23.47 |
MR | 105.971 |
ABS | 0.55 |
Solubility | poorly |
Aggregator | Pass |
PM7_Heat_of_Formation_kcal_per_mol | 12.36357 |
PM7_Total_Energy_ev | -3520.51899 |
PM7_Electronic_Energy_ev | -28490.12777 |
PM7_Dipole_Debye | 2.46441 |
PM7_Point_Group | C1 |
PM7_HOMO_Energy_ev | -8.692 |
PM7_LUMO_Energy_ev | 0.167 |
PM7_COSMO_Area_square_ang | 361.41 |
PM7_COSMO_Volue_cubic_ang | 424.45 |
PM7_Electron_Affinity_ev | -0.167 |
PM7_Ionization_Energy_ev | 8.692 |
PM7_Energy_Gap_ev | 8.859 |
PM7_Global_Hardness_ev | 4.4295 |
PM7_Global_Softness_ev | 0.2257591150242691 |
PM7_Chemical_Potential_ev | -4.2625 |
PM7_Electronigativity_ev | 4.2625 |
PM7_Back_Donation_Energy_ev | -1.107375 |
PM7_Electrophilicity_ev | 2.0508980979794558 |
OPENEYE_Name | (3~{E},5~{E})-1-methyl-3,5-bis(p-tolylmethylene)piperidin-4-ol |
SMILES | c1cc(ccc1C=C2CN(CC(=Cc3ccc(cc3)C)C2O)C)C |
Canonical_SMILES | O[C@@H]1/C(=C/c2ccc(cc2)C)/CN(C/C/1=Cc1ccc(cc1)C)C |
InChI | 1/C22H25NO/c1-16-4-8-18(9-5-16)12-20-14-23(3)15-21(22(20)24)13-19-10-6-17(2)7-11-19/h4-13,22,24H,14-15H2,1-3H3 |
InChI_3D | 1S/C22H25NO/c1-16-4-8-18(9-5-16)12-20-14-23(3)15-21(22(20)24)13-19-10-6-17(2)7-11-19/h4-13,22,24H,14-15H2,1-3H3/b20-12+,21-13+ |
AuxInfo | 1/0/N:20,21,22,5,6,7,8,1,2,3,4,15,16,17,18,11,12,9,10,13,14,19,23,24/E:(1,2)(4,5,6,7)(8,9,10,11)(12,13)(14,15)(16,17)(18,19)(20,21)/rA:49nCCCCCCCCCCCCCCCCCCCCCCNOHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;d1;s2;d3;s4;s1d2;s3d4;s5d6;s7d8;;;s9w13;s10w14;s13;s14;s13s14;s11;s12;;s17s18s22;s19;s1;s2;s3;s4;s5;s6;s7;s8;s15;s16;s17;s17;s18;s18;s19;s20;s20;s20;s21;s21;s21;s22;s22;s22;s24;/rC:-3.2482,1.8691,0;-4.1135,.3653,0;2.597,-2.2525,0;.862,-2.25,0;-4.1194,2.3704,0;-4.9847,.8666,0;2.5956,-3.2577,0;.8606,-3.2552,0;-3.2496,.869,0;1.7303,-1.7538,0;-4.9921,1.8717,0;1.7273,-3.7642,0;-.8675,.4975,0;.8675,.4975,0;-1.7328,-.0038,0;1.7328,-.0038,0;-.8675,1.5027,0;.8675,1.5027,0;;-5.8589,2.3705,0;1.7259,-4.7642,0;0,3.0104,0;0,2.0104,0;-.642,-.7667,0;-2.8151,2.1191,0;-4.112,-.1347,0;3.0301,-2.0025,0;.4298,-1.9987,0;-4.1187,2.8704,0;-5.4166,.6147,0;3.029,-3.5071,0;.4265,-3.5033,0;-1.7321,-.5038,0;2.1662,.2456,0;-1.3597,1.4149,0;-1.0404,1.9719,0;1.0404,1.9719,0;1.3597,1.4149,0;.321,-.3833,0;-5.6095,2.8038,0;-6.1082,1.9371,0;-6.2923,2.6198,0;1.2259,-4.7634,0;2.2259,-4.7649,0;1.7252,-5.2642,0;-.5,3.0104,0;.5,3.0104,0;0,3.5104,0;-.4706,-1.2363,0; |
Duplicates | CHEMBL100106_p0 |
mol2_Path | /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100000-0000100249/CHEMBL100106_p0.mol2 |
pdbqt_Path | /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100000-0000100249/CHEMBL100106_p0.pdbqt |
sdf_Path | /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100000-0000100249/CHEMBL100106_p0.sdf |