CHEMBL100106_p7 (111) |
Formula | C22H26NO |
MW | 320.45 |
InChIKey | LFJQOVLFWIGJKY-DQARPVRENA-O |
Entry_Date | 2023-09-01 |
Net_Charge | 1 |
Number_Atoms | 50 |
Number_Heavy_Atoms | 24 |
Number_Rings | 3 |
Number_Bonds | 52 |
Rotat_Bonds | 3 |
Unbranched_Chain | 1 |
Chiral_Centers | 0 |
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 | 4.32 |
logP | 4.2288 |
PSA | 24.67 |
MR | 106.934 |
ABS | 0.55 |
Solubility | poorly |
Aggregator | Pass |
PM7_Heat_of_Formation_kcal_per_mol | 151.95906 |
PM7_Total_Energy_ev | -3527.77408 |
PM7_Electronic_Energy_ev | -29024.04943 |
PM7_Dipole_Debye | 5.07049 |
PM7_Point_Group | Cs |
PM7_HOMO_Energy_ev | -12.03 |
PM7_LUMO_Energy_ev | -3.639 |
PM7_COSMO_Area_square_ang | 364.08 |
PM7_COSMO_Volue_cubic_ang | 426.8 |
PM7_Electron_Affinity_ev | 3.639 |
PM7_Ionization_Energy_ev | 12.03 |
PM7_Energy_Gap_ev | 8.391 |
PM7_Global_Hardness_ev | 4.1955 |
PM7_Global_Softness_ev | 0.23835061375283043 |
PM7_Chemical_Potential_ev | -7.8345 |
PM7_Electronigativity_ev | 7.8345 |
PM7_Back_Donation_Energy_ev | -1.048875 |
PM7_Electrophilicity_ev | 7.3149076689309975 |
OPENEYE_Name | (3~{E},5~{E})-1-methyl-3,5-bis(p-tolylmethylene)piperidin-1-ium-4-ol |
SMILES | c1cc(ccc1C=C2C[NH+](CC(=Cc3ccc(cc3)C)C2O)C)C |
Canonical_SMILES | O[C@@H]1/C(=C/c2ccc(cc2)C)/C[N@H+](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/p+1/fC22H26NO/h23H/q+1 |
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/p+1/b20-12+,21-13+ |
AuxInfo | 1/1/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)/F:m/E:m/rA:50nCCCCCCCCCCCCCCCCCCCCCCN+OHHHHHHHHHHHHHHHHHHHHHHHHHH/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;s23;/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;-1.1275,3.3488,0;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;-.7451,3.6709,0;-1.5099,3.0266,0;-1.4497,3.7312,0;-.4706,-1.2363,0;.3221,2.3928,0; |
Duplicates | CHEMBL100106_p7 |
mol2_Path | /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100000-0000100249/CHEMBL100106_p7.mol2 |
pdbqt_Path | /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100000-0000100249/CHEMBL100106_p7.pdbqt |
sdf_Path | /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100000-0000100249/CHEMBL100106_p7.sdf |