CompChem-Database: details for selected entry

DB16894 (13198)

FormulaC19H16N4O3
MW348.36
InChIKeyXYLPKCDRAAYATL-PKSOQXRJNA-N
Entry_Date2023-09-01
Net_Charge0
Number_Atoms42
Number_Heavy_Atoms26
Number_Rings5
Number_Bonds46
Rotat_Bonds2
Unbranched_Chain1
Chiral_Centers1
ONatoms7
HB_Donor1
HB_Acceptor3
OpenEye_HB_Donors1
OpenEye_HB_Acceptors3
Lipinski_HB_Donors1
Lipinski_HB_Acceptors7
Lipinski_Violations0
XLogP30
XLogP1.82
logP2.9782
PSA85.94
MR95.9097
ABS0.55
Solubilitysoluble
AggregatorPass
PM7_Heat_of_Formation_kcal_per_mol13.07226
PM7_Total_Energy_ev-4177.95312
PM7_Electronic_Energy_ev-33436.477
PM7_Dipole_Debye3.36013
PM7_Point_GroupC1
PM7_HOMO_Energy_ev-8.73
PM7_LUMO_Energy_ev-0.486
PM7_COSMO_Area_square_ang338.09
PM7_COSMO_Volue_cubic_ang392
PM7_Electron_Affinity_ev0.486
PM7_Ionization_Energy_ev8.73
PM7_Energy_Gap_ev8.244
PM7_Global_Hardness_ev4.122
PM7_Global_Softness_ev0.242600679281902
PM7_Chemical_Potential_ev-4.608
PM7_Electronigativity_ev4.608
PM7_Back_Donation_Energy_ev-1.0305
PM7_Electrophilicity_ev2.575650655021834
OPENEYE_Name(11~{S})-7-(3,5-dimethylisoxazol-4-yl)-11-(2-pyridyl)-9-oxa-1,3-diazatricyclo[6.3.1.0^{4,12}]dodeca-4(12),5,7-trien-2-one
SMILESc1ccnc(c1)C2COc3c(ccc4c3n2c(=O)[nH]4)c5c(noc5C)C
Canonical_SMILESCc1onc(c1c1ccc2c3c1OC[C@@H](n3c(=O)[nH]2)c1ccccn1)C
InChI1/C19H16N4O3/c1-10-16(11(2)26-22-10)12-6-7-14-17-18(12)25-9-15(23(17)19(24)21-14)13-5-3-4-8-20-13/h3-8,15H,9H2,1-2H3,(H,21,24)/f/h21H
InChI_3D1S/C19H16N4O3/c1-10-16(11(2)26-22-10)12-6-7-14-17-18(12)25-9-15(23(17)19(24)21-14)13-5-3-4-8-20-13/h3-8,15H,9H2,1-2H3,(H,21,24)/t15-/m1/s1
AuxInfo1/1/N:18,19,1,2,5,3,4,6,16,13,14,7,12,9,17,8,10,11,15,20,22,21,23,24,26,25/F:m/rA:42cCCCCCCCCCCCCCCCCCCCNNNNOOOHHHHHHHHHHHHHHHH/rB:d1;;d3;s1;s2;s3;s7;s4;d9;d7s10;d5;s8;d8;;;s12s16;s13;s14;d6s12;d13;s9s15;s10s15s17;d15;s14s21;s11s16;s1;s2;s3;s4;s5;s6;s16;s16;s17;s18;s18;s18;s19;s19;s19;s22;/rC:6.8372,1.2927,0;7.1838,.3547,0;;0,1.0089,0;5.8525,1.4672,0;6.5393,-.4167,0;.8707,-.4993,0;.8718,-1.4993,0;.8707,1.5184,0;1.7393,1.0052,0;1.7371,0,0;5.2079,.6959,0;1.6819,-2.0882,0;.0642,-2.089,0;2.6262,2.5061,0;3.4805,-.0074,0;3.4848,1.0014,0;3.3457,-1.5458,0;-.8866,-1.7793,0;5.548,-.25,0;1.3744,-3.0414,0;.8761,2.5245,0;2.6132,1.498,0;3.3415,3.2049,0;.3698,-3.0415,0;2.6039,-.5053,0;7.1578,1.6764,0;7.6765,.2696,0;-.4326,-.2506,0;-.4337,1.2576,0;5.6812,1.937,0;6.7126,-.8857,0;3.9733,.0769,0;3.6486,-.4783,0;3.6547,1.4717,0;3.5007,-2.0212,0;3.1907,-1.0704,0;3.8211,-1.3908,0;-.7318,-1.3039,0;-1.0415,-2.2548,0;-1.3621,-1.6245,0;.5254,2.8808,0;
DuplicatesDB16894
mol2_Path/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000016750-0000016999/DB16894.mol2
pdbqt_Path/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000016750-0000016999/DB16894.pdbqt
sdf_Path/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000016750-0000016999/DB16894.sdf