CHEMBL100120_s0 (124) |
Formula | C22H16N2O3 |
MW | 356.38 |
InChIKey | WGZNLQUCFSXCGZ-TWSYTRIPNA-N |
Entry_Date | 2023-09-01 |
Net_Charge | 0 |
Number_Atoms | 43 |
Number_Heavy_Atoms | 27 |
Number_Rings | 5 |
Number_Bonds | 47 |
Rotat_Bonds | 3 |
Unbranched_Chain | 1 |
Chiral_Centers | 1 |
ONatoms | 5 |
HB_Donor | 1 |
HB_Acceptor | 2 |
OpenEye_HB_Donors | 2 |
OpenEye_HB_Acceptors | 2 |
Lipinski_HB_Donors | 1 |
Lipinski_HB_Acceptors | 5 |
Lipinski_Violations | 0 |
XLogP3 | 0 |
XLogP | 3.61 |
logP | 4.4342 |
PSA | 74.44 |
MR | 102.479 |
ABS | 0.55 |
Solubility | very |
Aggregator | Pass |
PM7_Heat_of_Formation_kcal_per_mol | 8.12385 |
PM7_Total_Energy_ev | -4174.25102 |
PM7_Electronic_Energy_ev | -33589.42216 |
PM7_Dipole_Debye | 2.68257 |
PM7_Point_Group | C1 |
PM7_HOMO_Energy_ev | -8.613 |
PM7_LUMO_Energy_ev | -1.805 |
PM7_COSMO_Area_square_ang | 346.27 |
PM7_COSMO_Volue_cubic_ang | 405.64 |
PM7_Electron_Affinity_ev | 1.805 |
PM7_Ionization_Energy_ev | 8.613 |
PM7_Energy_Gap_ev | 6.808 |
PM7_Global_Hardness_ev | 3.404 |
PM7_Global_Softness_ev | 0.2937720329024677 |
PM7_Chemical_Potential_ev | -5.209 |
PM7_Electronigativity_ev | 5.209 |
PM7_Back_Donation_Energy_ev | -0.851 |
PM7_Electrophilicity_ev | 3.9855583137485313 |
OPENEYE_Name | (2~{R})-2-acridin-9-yl-2-(1,3-benzodioxol-5-yl)acetamide |
SMILES | c1ccc2c(c1)c(c3ccccc3n2)C(c4ccc5c(c4)OCO5)C(=O)N |
Canonical_SMILES | NC(=O)[C@@H](c1c2ccccc2nc2c1cccc2)c1ccc2c(c1)OCO2 |
InChI | 1/C22H16N2O3/c23-22(25)20(13-9-10-18-19(11-13)27-12-26-18)21-14-5-1-3-7-16(14)24-17-8-4-2-6-15(17)21/h1-11,20H,12H2,(H2,23,25)/f/h23H2 |
InChI_3D | 1S/C22H16N2O3/c23-22(25)20(13-9-10-18-19(11-13)27-12-26-18)21-14-5-1-3-7-16(14)24-17-8-4-2-6-15(17)21/h1-11,20H,12H2,(H2,23,25)/t20-/m1/s1 |
AuxInfo | 1/1/N:1,2,3,4,5,6,8,9,7,10,11,21,14,12,13,16,17,18,19,22,15,20,24,23,25,26,27/E:(1,2)(3,4)(5,6)(7,8)(14,15)(16,17)/F:m/E:m/rA:43cCCCCCCCCCCCCCCCCCCCCCCNNOOOHHHHHHHHHHHHHHHH/rB:;d1;s2;s1;d2;;s3;d4;d7;;d5;s6;s7d11;s12d13;d8s12;s9s13;s10;s11d18;;;s14s15s20;s16d17;s20;d20;s18s21;s19s21;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s21;s21;s22;s24;s24;/rC:;5.2154,.0028,0;0,-1.0057,0;5.2158,-1.0053,0;.8679,.5079,0;4.3415,.5094,0;3.4608,4.5131,0;.8679,-1.5033,0;4.3422,-1.5068,0;3.4626,5.5188,0;1.7246,4.5059,0;1.7358,0,0;3.4735,.0022,0;2.5918,4.0067,0;2.6012,.5067,0;1.7371,-1.0057,0;3.4738,-1.0059,0;2.5867,6.013,0;1.7166,5.5059,0;1.5965,2.254,0;1.3713,7.0984,0;2.5965,2.2567,0;2.6038,-1.5046,0;1.0942,3.1187,0;1.0988,1.3867,0;2.3731,6.9971,0;.9654,6.1767,0;-.4337,.2487,0;5.6486,.2525,0;-.4326,-1.2564,0;5.6486,-1.2557,0;.8679,1.0079,0;4.3406,1.0094,0;3.8941,4.2636,0;.8677,-2.0033,0;4.3417,-2.0068,0;3.8946,5.7706,0;1.2928,4.2539,0;1.4733,7.5879,0;.8951,7.251,0;3.0965,2.258,0;1.3431,3.5524,0;.5942,3.1174,0; |
Duplicates | CHEMBL100120_s0 |
mol2_Path | /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100000-0000100249/CHEMBL100120_s0.mol2 |
pdbqt_Path | /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100000-0000100249/CHEMBL100120_s0.pdbqt |
sdf_Path | /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100000-0000100249/CHEMBL100120_s0.sdf |