CompChem-Database: details for selected entry

DB16074_p0 (12803)

FormulaC22H27ClN6O
MW426.95
InChIKeyUCMNDPDJRSEZPL-UHFFFAOYNA-N
Entry_Date2023-09-01
Net_Charge0
Number_Atoms57
Number_Heavy_Atoms30
Number_Rings5
Number_Bonds61
Rotat_Bonds3
Unbranched_Chain1
Chiral_Centers0
ONatoms7
HB_Donor0
HB_Acceptor3
OpenEye_HB_Donors0
OpenEye_HB_Acceptors5
Lipinski_HB_Donors0
Lipinski_HB_Acceptors7
Lipinski_Violations0
XLogP30
XLogP3.51
logP3.5613
PSA59.31
MR126.456
ABS0.55
Solubilitysoluble
AggregatorPass
PM7_Heat_of_Formation_kcal_per_mol43.53046
PM7_Total_Energy_ev-4745.01098
PM7_Electronic_Energy_ev-43665.12585
PM7_Dipole_Debye4.33882
PM7_Point_GroupC1
PM7_HOMO_Energy_ev-8.334
PM7_LUMO_Energy_ev-0.633
PM7_COSMO_Area_square_ang423
PM7_COSMO_Volue_cubic_ang501.41
PM7_Electron_Affinity_ev0.633
PM7_Ionization_Energy_ev8.334
PM7_Energy_Gap_ev7.701
PM7_Global_Hardness_ev3.8505
PM7_Global_Softness_ev0.2597065316192702
PM7_Chemical_Potential_ev-4.4835
PM7_Electronigativity_ev4.4835
PM7_Back_Donation_Energy_ev-0.962625
PM7_Electrophilicity_ev2.610280775223997
OPENEYE_Name8-(2-chlorophenyl)-2-methyl-6-(4-methylpiperazin-1-yl)-9-tetrahydropyran-4-yl-purine
SMILESc1ccc(c(c1)c2nc3c(n2C4CCOCC4)nc(nc3N5CCN(CC5)C)C)Cl
Canonical_SMILESCN1CCN(CC1)c1nc(C)nc2c1nc(n2C1CCOCC1)c1ccccc1Cl
InChI1/C22H27ClN6O/c1-15-24-21(28-11-9-27(2)10-12-28)19-22(25-15)29(16-7-13-30-14-8-16)20(26-19)17-5-3-4-6-18(17)23/h3-6,16H,7-14H2,1-2H3
InChI_3D1S/C22H27ClN6O/c1-15-24-21(28-11-9-27(2)10-12-28)19-22(25-15)29(16-7-13-30-14-8-16)20(26-19)17-5-3-4-6-18(17)23/h3-6,16H,7-14H2,1-2H3
AuxInfo1/0/N:21,22,1,2,3,4,12,13,16,17,14,15,18,19,11,20,5,7,6,10,9,8,30,25,24,23,28,27,26,29/E:(7,8)(9,10)(11,12)(13,14)/rA:57nCCCCCCCCCCCCCCCCCCCCCCNNNNNNOClHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;d4s5;d6;s6;s5;;;;;;s14;s15;s12;s13;s12s13;s11;;s6d10;s8d11;d9s11;s8s10s20;s9s14s15;s16s17s22;s18s19;s7;s1;s2;s3;s4;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s21;s21;s21;s22;s22;s22;/rC:4.9179,-1.8834,0;5.4229,-1.0203,0;3.9179,-1.8834,0;4.9229,-.1483,0;3.4178,-1.0114,0;.868,-.5079,0;3.9178,-.1395,0;.868,-1.515,0;;2.4178,-1.0115,0;-.868,-1.5137,0;2.9852,-4.2764,0;1.3759,-3.6279,0;-.8674,1.4976,0;.8674,1.4976,0;-.8674,2.5027,0;.8674,2.5027,0;2.6095,-5.2087,0;1.0002,-4.5602,0;2.3665,-3.4907,0;-1.7333,-2.0149,0;0,4.0102,0;1.8258,-.1969,0;0,-2.0116,0;-.868,-.5079,0;1.8258,-1.8263,0;0,1,0;0,3.0102,0;1.6151,-5.3554,0;3.4203,.728,0;5.1667,-2.3171,0;5.9229,-1.0224,0;3.6673,-2.3161,0;5.1754,.2833,0;3.3187,-3.9038,0;3.4097,-4.5405,0;.8869,-3.5239,0;1.3939,-3.1282,0;-1.0375,1.0274,0;-1.3599,1.584,0;1.3599,1.584,0;1.0375,1.0274,0;-1.3596,2.4149,0;-1.0402,2.9719,0;1.0402,2.9719,0;1.3596,2.4149,0;3.0989,-5.3112,0;2.5945,-5.7085,0;.6645,-4.9308,0;.5765,-4.2948,0;2.8075,-3.2551,0;-1.4827,-2.4476,0;-1.9839,-1.5823,0;-2.166,-2.2655,0;-.5,4.0102,0;0,4.5102,0;.5,4.0102,0;
DuplicatesDB16074_p0
mol2_Path/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000016000-0000016249/DB16074_p0.mol2
pdbqt_Path/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000016000-0000016249/DB16074_p0.pdbqt
sdf_Path/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000016000-0000016249/DB16074_p0.sdf