CompChem-Database: details for selected entry

CHEMBL100445 (462)

FormulaC21H20ClN5O2
MW409.87
InChIKeyQTKKWORDBGQVCP-UHFFFAOYNA-N
Entry_Date2023-09-01
Net_Charge0
Number_Atoms49
Number_Heavy_Atoms29
Number_Rings4
Number_Bonds52
Rotat_Bonds4
Unbranched_Chain2
Chiral_Centers0
ONatoms7
HB_Donor0
HB_Acceptor4
OpenEye_HB_Donors0
OpenEye_HB_Acceptors4
Lipinski_HB_Donors0
Lipinski_HB_Acceptors7
Lipinski_Violations0
XLogP30
XLogP2.75
logP3.8011
PSA74.83
MR114.189
ABS0.55
Solubilitysoluble
AggregatorPass
PM7_Heat_of_Formation_kcal_per_mol20.77931
PM7_Total_Energy_ev-4636.65901
PM7_Electronic_Energy_ev-37779.82333
PM7_Dipole_Debye3.94602
PM7_Point_GroupC1
PM7_HOMO_Energy_ev-8.74
PM7_LUMO_Energy_ev-1.075
PM7_COSMO_Area_square_ang409.63
PM7_COSMO_Volue_cubic_ang457.95
PM7_Electron_Affinity_ev1.075
PM7_Ionization_Energy_ev8.74
PM7_Energy_Gap_ev7.665
PM7_Global_Hardness_ev3.8325
PM7_Global_Softness_ev0.2609262883235486
PM7_Chemical_Potential_ev-4.9075
PM7_Electronigativity_ev4.9075
PM7_Back_Donation_Energy_ev-0.958125
PM7_Electrophilicity_ev3.1420164709719502
OPENEYE_Name5-chloro-2-ethyl-9-methyl-13-[(2-methyl-4-pyridyl)oxymethyl]-2,4,9,15-tetrazatricyclo[9.4.0.0^{3,8}]pentadeca-1(15),3(8),4,6,11,13-hexaen-10-one
SMILESc1cc(nc2c1N(C(=O)c3cc(cnc3N2CC)COc4ccnc(c4)C)C)Cl
Canonical_SMILESCCn1c2ncc(cc2c(=O)n(c2c1nc(Cl)cc2)C)COc1ccnc(c1)C
InChI1/C21H20ClN5O2/c1-4-27-19-16(21(28)26(3)17-5-6-18(22)25-20(17)27)10-14(11-24-19)12-29-15-7-8-23-13(2)9-15/h5-11H,4,12H2,1-3H3
InChI_3D1S/C21H20ClN5O2/c1-4-27-19-16(21(28)26(3)17-5-6-18(22)25-20(17)27)10-14(11-24-19)12-29-15-7-8-23-13(2)9-15/h5-11H,4,12H2,1-3H3
AuxInfo1/0/N:18,17,19,21,1,2,3,6,5,4,7,20,12,9,11,8,10,15,13,14,16,29,22,23,24,25,26,27,28/rA:49nCCCCCCCCCCCCCCCCCCCCCNNNNNOOClHHHHHHHHHHHHHHHHHHHH/rB:d1;;;;d3;;d4;s4d7;s1;s3d5;s5;s8;d10;s2;s8;s12;;;s9;s18;s6d12;s7d13;s14d15;s10s16s19;s13s14s21;d16;s11s20;s15;s1;s2;s3;s4;s5;s6;s7;s17;s17;s17;s18;s18;s18;s19;s19;s19;s20;s20;s21;s21;/rC:.7377,.6898,0;;8.0934,-.9913,0;4.9146,.7195,0;9.2572,.2955,0;8.8389,-1.6655,0;5.451,-.9405,0;3.962,.4062,0;5.6612,.0428,0;1.6999,.3997,0;8.3063,-.0142,0;10.0027,-.3788,0;3.7517,-.5772,0;1.9312,-.584,0;.2313,-.9837,0;3.3333,1.1944,0;10.9536,-.0691,0;2.8534,-3.0154,0;1.8935,2.0931,0;6.6129,.3497,0;2.849,-2.0154,0;9.7974,-1.3627,0;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;7.5647,.6566,0;-.498,-1.6679,0;.6239,1.1767,0;-.4785,.1449,0;7.6173,-1.144,0;5.0185,1.2086,0;9.3615,.7845,0;8.7324,-2.1541,0;5.8217,-1.276,0;11.1084,-.5445,0;10.7987,.4063,0;11.429,.0858,0;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;6.4595,.8256,0;6.7664,-.1262,0;2.349,-2.0176,0;3.349,-2.0132,0;
DuplicatesCHEMBL100445
mol2_Path/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100250-0000100499/CHEMBL100445.mol2
pdbqt_Path/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100250-0000100499/CHEMBL100445.pdbqt
sdf_Path/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100250-0000100499/CHEMBL100445.sdf