CHEMBL100136 (144) |
Formula | C22H22ClN5O |
MW | 407.9 |
InChIKey | SQZJOEJUKUFRRK-UHFFFAOYNA-N |
Entry_Date | 2023-09-01 |
Net_Charge | 0 |
Number_Atoms | 51 |
Number_Heavy_Atoms | 29 |
Number_Rings | 4 |
Number_Bonds | 54 |
Rotat_Bonds | 4 |
Unbranched_Chain | 2 |
Chiral_Centers | 0 |
ONatoms | 6 |
HB_Donor | 0 |
HB_Acceptor | 4 |
OpenEye_HB_Donors | 0 |
OpenEye_HB_Acceptors | 4 |
Lipinski_HB_Donors | 0 |
Lipinski_HB_Acceptors | 6 |
Lipinski_Violations | 0 |
XLogP3 | 0 |
XLogP | 3.23 |
logP | 4.0073 |
PSA | 65.6 |
MR | 117.47 |
ABS | 0.55 |
Solubility | soluble |
Aggregator | Pass |
PM7_Heat_of_Formation_kcal_per_mol | 43.48395 |
PM7_Total_Energy_ev | -4491.75767 |
PM7_Electronic_Energy_ev | -40110.81323 |
PM7_Dipole_Debye | 1.41338 |
PM7_Point_Group | C1 |
PM7_HOMO_Energy_ev | -8.616 |
PM7_LUMO_Energy_ev | -0.94 |
PM7_COSMO_Area_square_ang | 389.52 |
PM7_COSMO_Volue_cubic_ang | 489.56 |
PM7_Electron_Affinity_ev | 0.94 |
PM7_Ionization_Energy_ev | 8.616 |
PM7_Energy_Gap_ev | 7.676 |
PM7_Global_Hardness_ev | 3.838 |
PM7_Global_Softness_ev | 0.26055237102657636 |
PM7_Chemical_Potential_ev | -4.778 |
PM7_Electronigativity_ev | 4.778 |
PM7_Back_Donation_Energy_ev | -0.9595 |
PM7_Electrophilicity_ev | 2.9741120375195416 |
OPENEYE_Name | 5-chloro-2-ethyl-9-methyl-13-[2-(2-methyl-4-pyridyl)ethyl]-2,4,9,15-tetrazatricyclo[9.4.0.0^{3,8}]pentadeca-1(15),3(8),4,6,11,13-hexaen-10-one |
SMILES | c1cc(nc2c1N(C(=O)c3cc(cnc3N2CC)CCc4ccnc(c4)C)C)Cl |
Canonical_SMILES | CCn1c2ncc(cc2c(=O)n(c2c1nc(Cl)cc2)C)CCc1ccnc(c1)C |
InChI | 1/C22H22ClN5O/c1-4-28-20-17(22(29)27(3)18-7-8-19(23)26-21(18)28)12-16(13-25-20)6-5-15-9-10-24-14(2)11-15/h7-13H,4-6H2,1-3H3 |
InChI_3D | 1S/C22H22ClN5O/c1-4-28-20-17(22(29)27(3)18-7-8-19(23)26-21(18)28)12-16(13-25-20)6-5-15-9-10-24-14(2)11-15/h7-13H,4-6H2,1-3H3 |
AuxInfo | 1/0/N:18,17,19,22,20,21,1,2,3,6,5,4,7,12,9,10,8,11,15,13,14,16,29,23,24,25,26,27,28/rA:51nCCCCCCCCCCCCCCCCCCCCCCNNNNNOClHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;;d3;;d4;s3d5;s4d7;s1;s5;s8;d11;s2;s8;s12;;;s9;s10s20;s18;s6d12;s7d13;s14d15;s11s16s19;s13s14s22;d16;s15;s1;s2;s3;s4;s5;s6;s7;s17;s17;s17;s18;s18;s18;s19;s19;s19;s20;s20;s21;s21;s22;s22;/rC:.7377,.6898,0;;6.0493,2.5294,0;4.9146,.7195,0;7.7006,3.0619,0;5.7408,3.4861,0;5.451,-.9405,0;3.962,.4062,0;7.0276,2.3222,0;5.6612,.0428,0;1.6999,.3997,0;7.3921,4.0186,0;3.7517,-.5772,0;1.9312,-.584,0;.2313,-.9837,0;3.3333,1.1944,0;8.065,4.7582,0;2.8534,-3.0154,0;1.8935,2.0931,0;7.5647,.6566,0;6.6129,.3497,0;2.849,-2.0154,0;6.4106,4.2355,0;4.4941,-1.2472,0;1.2003,-1.2778,0;2.3292,1.193,0;2.8446,-1.0154,0;3.7665,2.0957,0;-.498,-1.6679,0;.6239,1.1767,0;-.4785,.1449,0;5.7144,2.1581,0;5.0185,1.2086,0;8.1892,2.9561,0;5.2516,3.5897,0;5.8217,-1.276,0;7.6952,5.0947,0;8.4015,5.1281,0;8.4349,4.4218,0;3.3534,-3.0132,0;2.3534,-3.0176,0;2.8556,-3.5154,0;1.4435,1.8753,0;2.3436,2.3109,0;1.6757,2.5432,0;7.7181,.1807,0;8.0406,.8101,0;6.4595,.8256,0;6.7664,-.1262,0;2.349,-2.0176,0;3.349,-2.0132,0; |
Duplicates | CHEMBL100136 |
mol2_Path | /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100000-0000100249/CHEMBL100136.mol2 |
pdbqt_Path | /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100000-0000100249/CHEMBL100136.pdbqt |
sdf_Path | /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100000-0000100249/CHEMBL100136.sdf |