CHEMBL5199826 (2542824) |
Formula | C19H22F3N7O4 |
MW | 469.43 |
InChIKey | OMMNSAMDSYRNEF-TWSYTRIPNA-N |
Entry_Date | 2023-10-01 |
Net_Charge | 0 |
Number_Atoms | 55 |
Number_Heavy_Atoms | 33 |
Number_Rings | 4 |
Number_Bonds | 58 |
Rotat_Bonds | 5 |
Unbranched_Chain | 2 |
Chiral_Centers | 1 |
ONatoms | 11 |
HB_Donor | 2 |
HB_Acceptor | 6 |
OpenEye_HB_Donors | 3 |
OpenEye_HB_Acceptors | 7 |
Lipinski_HB_Donors | 2 |
Lipinski_HB_Acceptors | 11 |
Lipinski_Violations | 1 |
XLogP3 | 0 |
XLogP | -0.6 |
logP | 2.1785 |
PSA | 139.82 |
MR | 115.321 |
ABS | 0.55 |
Solubility | insoluble |
Aggregator | Pass |
PM7_Heat_of_Formation_kcal_per_mol | -220.02652 |
PM7_Total_Energy_ev | -6511.67752 |
PM7_Electronic_Energy_ev | -55657.94239 |
PM7_Dipole_Debye | 4.60934 |
PM7_Point_Group | C1 |
PM7_HOMO_Energy_ev | -8.913 |
PM7_LUMO_Energy_ev | -1.101 |
PM7_COSMO_Area_square_ang | 416.98 |
PM7_COSMO_Volue_cubic_ang | 497.28 |
PM7_Electron_Affinity_ev | 1.101 |
PM7_Ionization_Energy_ev | 8.913 |
PM7_Energy_Gap_ev | 7.812 |
PM7_Global_Hardness_ev | 3.906 |
PM7_Global_Softness_ev | 0.2560163850486431 |
PM7_Chemical_Potential_ev | -5.007 |
PM7_Electronigativity_ev | 5.007 |
PM7_Back_Donation_Energy_ev | -0.9765 |
PM7_Electrophilicity_ev | 3.209171658986175 |
OPENEYE_Name | (4~{S})-3-[4-[2-amino-4-(trifluoromethyl)pyrimidin-5-yl]-6-morpholino-pyrimidin-2-yl]-4-(hydroxymethyl)-5,5-dimethyl-oxazolidin-2-one |
SMILES | c1c(nc(nc1N2CCOCC2)N3C(=O)OC(C3CO)(C)C)c4cnc(nc4C(F)(F)F)N |
Canonical_SMILES | OC[C@@H]1N(C(=O)OC1(C)C)c1nc(cc(n1)c1cnc(nc1C(F)(F)F)N)N1CCOCC1 |
InChI | 1/C19H22F3N7O4/c1-18(2)12(9-30)29(17(31)33-18)16-25-11(7-13(26-16)28-3-5-32-6-4-28)10-8-24-15(23)27-14(10)19(20,21)22/h7-8,12,30H,3-6,9H2,1-2H3,(H2,23,24,27)/f/h23H2 |
InChI_3D | 1S/C19H22F3N7O4/c1-18(2)12(9-30)29(17(31)33-18)16-25-11(7-13(26-16)28-3-5-32-6-4-28)10-8-24-15(23)27-14(10)19(20,21)22/h7-8,12,30H,3-6,9H2,1-2H3,(H2,23,24,27)/t12-/m0/s1 |
AuxInfo | 1/1/N:16,17,10,11,12,13,1,2,18,3,4,14,6,5,8,7,9,15,19,31,32,33,26,20,21,23,22,24,25,30,27,29,28/E:(1,2)(3,4)(5,6)(20,21,22)/F:m/E:m/rA:55cCCCCCCCCCCCCCCCCCCCNNNNNNNOOOOFFFHHHHHHHHHHHHHHHHHHHHHH/rB:;d2;d1s3;s3;s1;;;;;;s10;s11;;s14;s15;s15;s14;s5;s2d8;s4d7;d5s8;d6s7;s6s10s11;s7s9s14;s8;d9;s9s15;s12s13;s18;s19;s19;s19;s1;s2;s10;s10;s11;s11;s12;s12;s13;s13;s14;s16;s16;s16;s17;s17;s17;s18;s18;s26;s26;s30;/rC:;-2.3878,1.3719,0;-1.5181,1.8757,0;0,1.0051,0;-1.5223,2.8757,0;.8674,-.4976,0;1.7348,1.0051,0;-3.2574,2.8729,0;3.3593,2.8717,0;1.7349,-1.9951,0;-.0001,-1.9951,0;1.7349,-3.0003,0;-.0001,-3.0003,0;4.166,1.4647,0;4.8362,2.207,0;6.0028,.9025,0;5.6484,2.7903,0;3.2863,-.0481,0;-.6571,3.377,0;-3.2617,1.868,0;.8674,1.5126,0;-2.3877,3.3768,0;1.7348,0,0;.8674,-1.4976,0;3.2529,1.8757,0;-4.1227,3.3741,0;2.618,3.5428,0;4.3426,3.0769,0;.8674,-3.508,0;2.7835,-.9125,0;-1.1584,4.2423,0;-.1558,2.5117,0;.2082,3.8783,0;-.4327,-.2506,0;-2.3856,.8719,0;1.905,-1.5249,0;2.2274,-2.0814,0;-.4926,-2.0814,0;-.1702,-1.5249,0;2.2271,-2.9125,0;1.9078,-3.4695,0;-.173,-3.4695,0;-.4923,-2.9125,0;4.5699,1.1699,0;5.63,.5692,0;6.3755,1.2358,0;6.3361,.5298,0;5.9401,2.3842,0;5.3567,3.1964,0;6.0545,3.082,0;3.7185,-.2994,0;2.8541,.2033,0;-4.5561,3.1247,0;-4.1221,3.8741,0;3.0322,-1.3463,0; |
Duplicates | CHEMBL5199826 |
mol2_Path | /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199750-0005199999/CHEMBL5199826.mol2 |
pdbqt_Path | /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199750-0005199999/CHEMBL5199826.pdbqt |
sdf_Path | /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199750-0005199999/CHEMBL5199826.sdf |