CHEMBL5199721_p0 (2542712) |
Formula | C20H19N |
MW | 273.38 |
InChIKey | CHFPSKKEWQQCPW-UHFFFAOYNA-N |
Entry_Date | 2023-10-01 |
Net_Charge | 0 |
Number_Atoms | 40 |
Number_Heavy_Atoms | 21 |
Number_Rings | 4 |
Number_Bonds | 43 |
Rotat_Bonds | 2 |
Unbranched_Chain | 1 |
Chiral_Centers | 1 |
ONatoms | 1 |
HB_Donor | 0 |
HB_Acceptor | 0 |
OpenEye_HB_Donors | 0 |
OpenEye_HB_Acceptors | 1 |
Lipinski_HB_Donors | 0 |
Lipinski_HB_Acceptors | 1 |
Lipinski_Violations | 1 |
XLogP3 | 0 |
XLogP | 5.01 |
logP | 4.8545 |
PSA | 3.24 |
MR | 92.678 |
ABS | 0.55 |
Solubility | very |
Aggregator | Pass |
PM7_Heat_of_Formation_kcal_per_mol | 75.6368 |
PM7_Total_Energy_ev | -2898.17834 |
PM7_Electronic_Energy_ev | -22226.83383 |
PM7_Dipole_Debye | 1.52336 |
PM7_Point_Group | C1 |
PM7_HOMO_Energy_ev | -8.552 |
PM7_LUMO_Energy_ev | -0.688 |
PM7_COSMO_Area_square_ang | 307.42 |
PM7_COSMO_Volue_cubic_ang | 351.22 |
PM7_Electron_Affinity_ev | 0.688 |
PM7_Ionization_Energy_ev | 8.552 |
PM7_Energy_Gap_ev | 7.864 |
PM7_Global_Hardness_ev | 3.932 |
PM7_Global_Softness_ev | 0.254323499491353 |
PM7_Chemical_Potential_ev | -4.62 |
PM7_Electronigativity_ev | 4.62 |
PM7_Back_Donation_Energy_ev | -0.983 |
PM7_Electrophilicity_ev | 2.7141912512716173 |
OPENEYE_Name | 2-[(1~{R})-1-(1-naphthyl)ethyl]isoindoline |
SMILES | c1ccc2c(c1)cccc2C(C)N3Cc4ccccc4C3 |
Canonical_SMILES | C[C@H](c1cccc2c1cccc2)N1Cc2c(C1)cccc2 |
InChI | 1/C20H19N/c1-15(21-13-17-8-2-3-9-18(17)14-21)19-12-6-10-16-7-4-5-11-20(16)19/h2-12,15H,13-14H2,1H3 |
InChI_3D | 1S/C20H19N/c1-15(21-13-17-8-2-3-9-18(17)14-21)19-12-6-10-16-7-4-5-11-20(16)19/h2-12,15H,13-14H2,1H3/t15-/m1/s1 |
AuxInfo | 1/0/N:19,3,4,1,2,5,6,9,10,8,7,11,17,18,20,12,14,15,16,13,21/E:(2,3)(8,9)(13,14)(17,18)/rA:40cCCCCCCCCCCCCCCCCCCCCNHHHHHHHHHHHHHHHHHHH/rB:d1;;d3;;s1;s2;d5;s3;s4;s5;d6s8;d7s12;d9;d10s14;d11s13;s14;s15;;s16s19;s17s18s20;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s17;s17;s18;s18;s19;s19;s19;s20;/rC:8.2911,2.1019,0;7.2854,2.0992,0;;0,-1.0058,0;8.2984,-1.3729,0;8.7913,1.2354,0;6.78,1.2299,0;8.7971,-.5005,0;.868,.5079,0;.868,-1.5037,0;7.2927,-1.3743,0;8.2958,.3648,0;7.2901,.3634,0;1.736,0,0;1.736,-1.0071,0;6.7858,-.5034,0;2.6938,.311,0;2.6938,-1.3184,0;5.0359,-1.5035,0;5.0358,-.5035,0;3.2858,-.5036,0;8.5405,2.5353,0;7.0355,2.5322,0;-.4337,.2487,0;-.4327,-1.2564,0;8.5496,-1.8052,0;9.2913,1.2369,0;6.28,1.2285,0;9.2971,-.4991,0;.868,1.0079,0;.8677,-2.0037,0;7.0437,-1.8079,0;2.4905,.7678,0;3.1268,.561,0;3.1268,-1.5684,0;2.4904,-1.7752,0;5.5359,-1.5035,0;4.5359,-1.5035,0;5.0359,-2.0035,0;5.0358,-.0035,0; |
Duplicates | CHEMBL5199721_p0 |
mol2_Path | /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199500-0005199749/CHEMBL5199721_p0.mol2 |
pdbqt_Path | /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199500-0005199749/CHEMBL5199721_p0.pdbqt |
sdf_Path | /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199500-0005199749/CHEMBL5199721_p0.sdf |