DB16137_t1 (12862) |
Formula | C20H16FN7OS |
MW | 421.45 |
InChIKey | RSIWALKZYXPAGW-ZVNAXFNBNA-N |
Entry_Date | 2023-09-01 |
Net_Charge | 0 |
Number_Atoms | 46 |
Number_Heavy_Atoms | 30 |
Number_Rings | 5 |
Number_Bonds | 50 |
Rotat_Bonds | 4 |
Unbranched_Chain | 1 |
Chiral_Centers | 1 |
ONatoms | 8 |
HB_Donor | 2 |
HB_Acceptor | 4 |
OpenEye_HB_Donors | 2 |
OpenEye_HB_Acceptors | 5 |
Lipinski_HB_Donors | 2 |
Lipinski_HB_Acceptors | 8 |
Lipinski_Violations | 0 |
XLogP3 | 0 |
XLogP | 2.87 |
logP | 3.7829 |
PSA | 129.1 |
MR | 113.54 |
ABS | 0.55 |
Solubility | poorly |
Aggregator | Pass |
PM7_Heat_of_Formation_kcal_per_mol | 65.48067 |
PM7_Total_Energy_ev | -4911.9553 |
PM7_Electronic_Energy_ev | -40277.11006 |
PM7_Dipole_Debye | 11.72505 |
PM7_Point_Group | C1 |
PM7_HOMO_Energy_ev | -8.912 |
PM7_LUMO_Energy_ev | -1.476 |
PM7_COSMO_Area_square_ang | 397.74 |
PM7_COSMO_Volue_cubic_ang | 459.17 |
PM7_Electron_Affinity_ev | 1.476 |
PM7_Ionization_Energy_ev | 8.912 |
PM7_Energy_Gap_ev | 7.436 |
PM7_Global_Hardness_ev | 3.718 |
PM7_Global_Softness_ev | 0.2689618074233459 |
PM7_Chemical_Potential_ev | -5.194 |
PM7_Electronigativity_ev | 5.194 |
PM7_Back_Donation_Energy_ev | -0.9295 |
PM7_Electrophilicity_ev | 3.6279768692845615 |
OPENEYE_Name | 6-(3-fluorophenyl)-3-methyl-7-[(1~{S})-1-(7~{H}-purin-6-ylamino)ethyl]thiazolo[3,2-a]pyrimidin-5-one |
SMILES | c1cc(cc(c1)F)c2c(nc3n(c2=O)c(cs3)C)C(C)Nc4c5c(ncn4)nc[nH]5 |
Canonical_SMILES | Fc1cccc(c1)c1c(nc2n(c1=O)c(C)cs2)[C@@H](Nc1ncnc2c1[nH]cn2)C |
InChI | 1/C20H16FN7OS/c1-10-7-30-20-27-15(11(2)26-18-16-17(23-8-22-16)24-9-25-18)14(19(29)28(10)20)12-4-3-5-13(21)6-12/h3-9,11H,1-2H3,(H2,22,23,24,25,26)/f/h22,26H |
InChI_3D | 1S/C20H16FN7OS/c1-10-7-30-20-27-15(11(2)26-18-16-17(23-8-22-16)24-9-25-18)14(19(29)28(10)20)12-4-3-5-13(21)6-12/h3-9,11H,1-2H3,(H2,22,23,24,25,26)/t11-/m0/s1 |
AuxInfo | 1/1/N:18,19,1,2,3,4,12,6,5,15,20,7,9,13,14,8,10,11,16,17,29,23,25,21,22,27,24,26,28,30/F:m/rA:46cCCCCCCCCCCCCCCCCCCCCNNNNNNNOFSHHHHHHHHHHHHHHHH/rB:d1;s1;;;;s2d4;;d3s4;d8;s8;;s7;d13;d12;s13;;s15;;s14s19;d5s10;s5d11;s6s8;s14d17;d6s10;s15s16s17;s11s20;d16;s9;s12s17;s1;s2;s3;s4;s5;s6;s12;s18;s18;s18;s19;s19;s19;s20;s23;s27;/rC:-4.1215,3.111,0;-3.1215,3.1169,0;-4.6266,3.98,0;-3.1267,4.852,0;-.868,-1.5137,0;2.4178,-1.0115,0;-2.6215,3.9829,0;.868,-.5079,0;-4.1318,4.8549,0;.868,-1.515,0;;2.2217,5.2026,0;-.8715,3.9856,0;-.366,3.116,0;1.3004,5.6095,0;-.3712,4.8522,0;1.1348,3.9885,0;1.0895,6.5871,0;-1.366,1.384,0;-.866,2.25,0;0,-2.0116,0;-.868,-.5079,0;1.8258,-.1969,0;.6397,3.1131,0;1.8258,-1.8263,0;.6288,4.8591,0;0,1.75,0;-.8742,5.7165,0;-4.6344,5.7195,0;2.1192,4.2009,0;-4.3696,2.6769,0;-2.8702,2.6846,0;-5.1266,3.9771,0;-2.8767,5.285,0;-1.3007,-1.7643,0;2.9178,-1.0115,0;2.6539,5.4539,0;1.5783,6.6925,0;.6008,6.4816,0;.9841,7.0758,0;-.933,1.134,0;-1.799,1.634,0;-1.616,.951,0;-1.299,2.5,0;1.9803,.2786,0;.433,2,0; |
Duplicates | DB16137_t1 |
mol2_Path | /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000016000-0000016249/DB16137_t1.mol2 |
pdbqt_Path | /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000016000-0000016249/DB16137_t1.pdbqt |
sdf_Path | /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000016000-0000016249/DB16137_t1.sdf |