CHEMBL100195 (216) |
Formula | C22H23ClN6O4 |
MW | 470.91 |
InChIKey | WGFSFQGWINXFDC-PWIKPTQSNA-N |
Entry_Date | 2023-09-01 |
Net_Charge | 0 |
Number_Atoms | 56 |
Number_Heavy_Atoms | 33 |
Number_Rings | 4 |
Number_Bonds | 59 |
Rotat_Bonds | 10 |
Unbranched_Chain | 4 |
Chiral_Centers | 0 |
ONatoms | 10 |
HB_Donor | 2 |
HB_Acceptor | 5 |
OpenEye_HB_Donors | 2 |
OpenEye_HB_Acceptors | 5 |
Lipinski_HB_Donors | 2 |
Lipinski_HB_Acceptors | 10 |
Lipinski_Violations | 0 |
XLogP3 | 0 |
XLogP | 3.82 |
logP | 4.8982 |
PSA | 123.65 |
MR | 123.475 |
ABS | 0.55 |
Solubility | soluble |
Aggregator | Pass |
PM7_Heat_of_Formation_kcal_per_mol | -53.8334 |
PM7_Total_Energy_ev | -5576.34994 |
PM7_Electronic_Energy_ev | -50657.29507 |
PM7_Dipole_Debye | 7.08419 |
PM7_Point_Group | C1 |
PM7_HOMO_Energy_ev | -9.133 |
PM7_LUMO_Energy_ev | -1.098 |
PM7_COSMO_Area_square_ang | 436.2 |
PM7_COSMO_Volue_cubic_ang | 532.06 |
PM7_Electron_Affinity_ev | 1.098 |
PM7_Ionization_Energy_ev | 9.133 |
PM7_Energy_Gap_ev | 8.035 |
PM7_Global_Hardness_ev | 4.0175 |
PM7_Global_Softness_ev | 0.24891101431238333 |
PM7_Chemical_Potential_ev | -5.1155 |
PM7_Electronigativity_ev | 5.1155 |
PM7_Back_Donation_Energy_ev | -1.004375 |
PM7_Electrophilicity_ev | 3.2567940572495333 |
OPENEYE_Name | ~{tert}-butyl ~{N}-[4-[[9-chloro-2-(2-furyl)-[1,2,4]triazolo[1,5-c]quinazolin-5-yl]amino]-4-oxo-butyl]carbamate |
SMILES | c1cc(oc1)c2nc3c4cc(ccc4nc(n3n2)NC(=O)CCCNC(=O)OC(C)(C)C)Cl |
Canonical_SMILES | O=C(Nc1nc2ccc(cc2c2n1nc(n2)c1ccco1)Cl)CCCNC(=O)OC(C)(C)C |
InChI | 1/C22H23ClN6O4/c1-22(2,3)33-21(31)24-10-4-7-17(30)26-20-25-15-9-8-13(23)12-14(15)19-27-18(28-29(19)20)16-6-5-11-32-16/h5-6,8-9,11-12H,4,7,10H2,1-3H3,(H,24,31)(H,25,26,30)/f/h24,26H |
InChI_3D | 1S/C22H23ClN6O4/c1-22(2,3)33-21(31)24-10-4-7-17(30)26-20-25-15-9-8-13(23)12-14(15)19-27-18(28-29(19)20)16-6-5-11-32-16/h5-6,8-9,11-12H,4,7,10H2,1-3H3,(H,24,31)(H,25,26,30) |
AuxInfo | 1/1/N:16,17,18,20,1,4,19,3,2,21,6,5,9,7,8,10,14,11,12,13,15,22,33,28,25,27,23,24,26,29,30,31,32/E:(1,2,3)/F:m/E:m/rA:56nCCCCCCCCCCCCCCCCCCCCCCNNNNNNOOOOClHHHHHHHHHHHHHHHHHHHHHHH/rB:;d2;s1;;d1;s5;s2d7;s3d5;d4;s10;s7;;;;;;;s14;s19;s20;s16s17s18;s11d12;d11;s8d13;s12s13s24;s13s14;s15s21;d14;d15;s6s10;s15s22;s9;s1;s2;s3;s4;s5;s6;s16;s16;s16;s17;s17;s17;s18;s18;s18;s19;s19;s20;s20;s21;s21;s27;s28;/rC:4.6617,5.0498,0;.8679,-.4978,0;;3.9163,4.381,0;.8679,1.5134,0;5.5255,4.546,0;1.7358,1.0056,0;1.7371,0,0;0,1.0056,0;4.3198,3.4643,0;3.817,2.5999,0;2.6012,1.5124,0;3.4748,.0022,0;5.2069,.0028,0;8.6719,-2.9961,0;9.5388,-5.4958,0;10.5385,-4.4955,0;8.5385,-4.4961,0;6.073,-.4969,0;6.9392,-.9966,0;7.8054,-1.4964,0;9.5385,-4.4958,0;2.814,2.4976,0;4.224,1.6775,0;2.6038,-.4989,0;3.4726,1.0054,0;4.341,-.4975,0;8.6716,-1.9961,0;5.2065,1.0028,0;7.8061,-3.4964,0;5.3191,3.5671,0;9.5381,-3.4958,0;-.8675,1.5031,0;4.611,5.5472,0;.8677,-.9978,0;-.4327,-.2506,0;3.4275,4.4864,0;.8679,2.0134,0;5.9825,4.7487,0;9.0388,-5.496,0;10.0388,-5.4956,0;9.539,-5.9958,0;10.5386,-4.9955,0;10.5383,-3.9955,0;11.0385,-4.4953,0;8.5383,-3.9961,0;8.5386,-4.9961,0;8.0385,-4.4963,0;6.3229,-.0638,0;5.8232,-.93,0;7.1891,-.5636,0;6.6894,-1.4297,0;8.0553,-1.0633,0;7.5556,-1.9295,0;4.3412,-.9975,0;9.1045,-1.7459,0; |
Duplicates | CHEMBL100195 |
mol2_Path | /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100000-0000100249/CHEMBL100195.mol2 |
pdbqt_Path | /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100000-0000100249/CHEMBL100195.pdbqt |
sdf_Path | /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100000-0000100249/CHEMBL100195.sdf |