CHEMBL5199721_p7 (2542713) |
Formula | C20H20N |
MW | 274.38 |
InChIKey | CHFPSKKEWQQCPW-WUPVFMDKNA-O |
Entry_Date | 2023-10-01 |
Net_Charge | 1 |
Number_Atoms | 41 |
Number_Heavy_Atoms | 21 |
Number_Rings | 4 |
Number_Bonds | 44 |
Rotat_Bonds | 2 |
Unbranched_Chain | 1 |
Chiral_Centers | 1 |
ONatoms | 1 |
HB_Donor | 1 |
HB_Acceptor | 0 |
OpenEye_HB_Donors | 1 |
OpenEye_HB_Acceptors | 0 |
Lipinski_HB_Donors | 1 |
Lipinski_HB_Acceptors | 1 |
Lipinski_Violations | 1 |
XLogP3 | 0 |
XLogP | 5.01 |
logP | 5.0687 |
PSA | 4.44 |
MR | 93.6407 |
ABS | 0.55 |
Solubility | very |
Aggregator | Pass |
PM7_Heat_of_Formation_kcal_per_mol | 210.38552 |
PM7_Total_Energy_ev | -2905.6428 |
PM7_Electronic_Energy_ev | -22728.80088 |
PM7_Dipole_Debye | 4.67637 |
PM7_Point_Group | C1 |
PM7_HOMO_Energy_ev | -11.739 |
PM7_LUMO_Energy_ev | -4.039 |
PM7_COSMO_Area_square_ang | 308.93 |
PM7_COSMO_Volue_cubic_ang | 353.6 |
PM7_Electron_Affinity_ev | 4.039 |
PM7_Ionization_Energy_ev | 11.739 |
PM7_Energy_Gap_ev | 7.7 |
PM7_Global_Hardness_ev | 3.85 |
PM7_Global_Softness_ev | 0.2597402597402597 |
PM7_Chemical_Potential_ev | -7.889 |
PM7_Electronigativity_ev | 7.889 |
PM7_Back_Donation_Energy_ev | -0.9625 |
PM7_Electrophilicity_ev | 8.08263909090909 |
OPENEYE_Name | 2-[(1~{R})-1-(1-naphthyl)ethyl]isoindolin-2-ium |
SMILES | c1ccc2c(c1)cccc2C(C)[NH+]3Cc4ccccc4C3 |
Canonical_SMILES | C[C@H](c1cccc2c1cccc2)[NH+]1Cc2c(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/p+1/fC20H20N/h21H/q+1 |
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/p+1/t15-/m1/s1 |
AuxInfo | 1/1/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)/F:m/E:m/rA:41cCCCCCCCCCCCCCCCCCCCCN+HHHHHHHHHHHHHHHHHHHH/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;s21;/rC:8.7006,-.0082,0;8.0256,.7373,0;;0,-1.0058,0;6.1233,-2.3388,0;8.3914,-.9597,0;7.0415,.5312,0;7.1053,-2.1256,0;.868,.5079,0;.868,-1.5037,0;5.4493,-1.5924,0;7.4129,-1.1741,0;6.7389,-.4277,0;1.736,0,0;1.736,-1.0071,0;5.7573,-.6329,0;2.6938,.311,0;2.6938,-1.3184,0;5.3293,1.3367,0;4.5862,.6675,0;3.2858,-.5036,0;9.1896,.0964,0;8.1802,1.2128,0;-.4337,.2487,0;-.4327,-1.2564,0;5.9702,-2.8147,0;8.7271,-1.3303,0;6.7059,.9019,0;7.4409,-2.4963,0;.868,1.0079,0;.8677,-2.0037,0;4.9605,-1.6975,0;2.4905,.7678,0;3.1268,.561,0;3.1268,-1.5684,0;2.4904,-1.7752,0;5.6639,.9651,0;4.9947,1.7082,0;5.7008,1.6713,0;4.2516,1.039,0;3.6574,-.8382,0; |
Duplicates | CHEMBL5199721_p7 |
mol2_Path | /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199500-0005199749/CHEMBL5199721_p7.mol2 |
pdbqt_Path | /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199500-0005199749/CHEMBL5199721_p7.pdbqt |
sdf_Path | /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199500-0005199749/CHEMBL5199721_p7.sdf |