DB16894 (13198) |
Formula | C19H16N4O3 |
MW | 348.36 |
InChIKey | XYLPKCDRAAYATL-PKSOQXRJNA-N |
Entry_Date | 2023-09-01 |
Net_Charge | 0 |
Number_Atoms | 42 |
Number_Heavy_Atoms | 26 |
Number_Rings | 5 |
Number_Bonds | 46 |
Rotat_Bonds | 2 |
Unbranched_Chain | 1 |
Chiral_Centers | 1 |
ONatoms | 7 |
HB_Donor | 1 |
HB_Acceptor | 3 |
OpenEye_HB_Donors | 1 |
OpenEye_HB_Acceptors | 3 |
Lipinski_HB_Donors | 1 |
Lipinski_HB_Acceptors | 7 |
Lipinski_Violations | 0 |
XLogP3 | 0 |
XLogP | 1.82 |
logP | 2.9782 |
PSA | 85.94 |
MR | 95.9097 |
ABS | 0.55 |
Solubility | soluble |
Aggregator | Pass |
PM7_Heat_of_Formation_kcal_per_mol | 13.07226 |
PM7_Total_Energy_ev | -4177.95312 |
PM7_Electronic_Energy_ev | -33436.477 |
PM7_Dipole_Debye | 3.36013 |
PM7_Point_Group | C1 |
PM7_HOMO_Energy_ev | -8.73 |
PM7_LUMO_Energy_ev | -0.486 |
PM7_COSMO_Area_square_ang | 338.09 |
PM7_COSMO_Volue_cubic_ang | 392 |
PM7_Electron_Affinity_ev | 0.486 |
PM7_Ionization_Energy_ev | 8.73 |
PM7_Energy_Gap_ev | 8.244 |
PM7_Global_Hardness_ev | 4.122 |
PM7_Global_Softness_ev | 0.242600679281902 |
PM7_Chemical_Potential_ev | -4.608 |
PM7_Electronigativity_ev | 4.608 |
PM7_Back_Donation_Energy_ev | -1.0305 |
PM7_Electrophilicity_ev | 2.575650655021834 |
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 |
SMILES | c1ccnc(c1)C2COc3c(ccc4c3n2c(=O)[nH]4)c5c(noc5C)C |
Canonical_SMILES | Cc1onc(c1c1ccc2c3c1OC[C@@H](n3c(=O)[nH]2)c1ccccn1)C |
InChI | 1/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_3D | 1S/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 |
AuxInfo | 1/1/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; |
Duplicates | DB16894 |
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 |