CHEMBL102755 (2876) |
Formula | C16H22F2N2O4S |
MW | 376.42 |
InChIKey | DPANHMWDBUHMLU-NPVYFSBINA-N |
Entry_Date | 2023-09-01 |
Net_Charge | 0 |
Number_Atoms | 47 |
Number_Heavy_Atoms | 25 |
Number_Rings | 1 |
Number_Bonds | 47 |
Rotat_Bonds | 13 |
Unbranched_Chain | 4 |
Chiral_Centers | 3 |
ONatoms | 6 |
HB_Donor | 4 |
HB_Acceptor | 4 |
OpenEye_HB_Donors | 4 |
OpenEye_HB_Acceptors | 4 |
Lipinski_HB_Donors | 4 |
Lipinski_HB_Acceptors | 6 |
Lipinski_Violations | 0 |
XLogP3 | 0 |
XLogP | 0.42 |
logP | 1.5149 |
PSA | 123.96 |
MR | 90.505 |
ABS | 0.55 |
Solubility | poorly |
Aggregator | Pass |
PM7_Heat_of_Formation_kcal_per_mol | -255.56731 |
PM7_Total_Energy_ev | -4924.69788 |
PM7_Electronic_Energy_ev | -36757.74078 |
PM7_Dipole_Debye | 5.58856 |
PM7_Point_Group | C1 |
PM7_HOMO_Energy_ev | -8.429 |
PM7_LUMO_Energy_ev | -0.695 |
PM7_COSMO_Area_square_ang | 360.67 |
PM7_COSMO_Volue_cubic_ang | 451.2 |
PM7_Electron_Affinity_ev | 0.695 |
PM7_Ionization_Energy_ev | 8.429 |
PM7_Energy_Gap_ev | 7.734 |
PM7_Global_Hardness_ev | 3.867 |
PM7_Global_Softness_ev | 0.2585983966899405 |
PM7_Chemical_Potential_ev | -4.562 |
PM7_Electronigativity_ev | 4.562 |
PM7_Back_Donation_Energy_ev | -0.96675 |
PM7_Electrophilicity_ev | 2.690954745280579 |
OPENEYE_Name | (2~{S})-2-[[(2~{S})-2-(3,5-difluorophenyl)-2-hydroxy-acetyl]amino]-~{N}-[(1~{S})-1-(hydroxymethyl)-3-methylsulfanyl-propyl]propanamide |
SMILES | c1c(cc(cc1F)F)C(C(=O)NC(C(=O)NC(CCSC)CO)C)O |
Canonical_SMILES | CSCC[C@H](NC(=O)[C@@H](NC(=O)[C@H](c1cc(F)cc(c1)F)O)C)CO |
InChI | 1/C16H22F2N2O4S/c1-9(15(23)20-13(8-21)3-4-25-2)19-16(24)14(22)10-5-11(17)7-12(18)6-10/h5-7,9,13-14,21-22H,3-4,8H2,1-2H3,(H,19,24)(H,20,23)/f/h19-20H |
InChI_3D | 1S/C16H22F2N2O4S/c1-9(15(23)20-13(8-21)3-4-25-2)19-16(24)14(22)10-5-11(17)7-12(18)6-10/h5-7,9,13-14,21-22H,3-4,8H2,1-2H3,(H,19,24)(H,20,23)/t9-,13-,14-/m0/s1 |
AuxInfo | 1/1/N:9,10,11,13,1,2,3,12,15,4,5,6,16,14,8,7,23,24,17,18,21,22,20,19,25/E:(5,6)(11,12)(17,18)/F:m/E:m/rA:47cCCCCCCCCCCCCCCCCNNOOOOFFSHHHHHHHHHHHHHHHHHHHHHH/rB:;;d1s2;s1d3;d2s3;;;;;;;s11;s4s7;s8s9;s11s12;s7s15;s8s16;d7;d8;s12;s14;s5;s6;s10s13;s1;s2;s3;s9;s9;s9;s10;s10;s10;s11;s11;s12;s12;s13;s13;s14;s15;s16;s17;s18;s21;s22;/rC:;-.8675,1.5027,0;.8675,1.5027,0;-.8675,.4975,0;.8675,.4975,0;0,2.0104,0;-2.5981,-.505,0;-4.8314,.3578,0;-3.8289,-1.3728,0;-9.7939,-.7834,0;-7.198,.7204,0;-5.4674,1.7229,0;-8.0633,.2191,0;-1.7328,-.0038,0;-4.3301,-.5075,0;-6.3327,1.2216,0;-3.4648,-.0063,0;-5.8314,.3563,0;-2.5966,-1.505,0;-4.3327,1.2245,0;-4.6021,2.2241,0;-1.2315,-.8691,0;1.7328,-.0038,0;0,3.0104,0;-8.9286,-.2821,0;0,-.5,0;-1.3012,1.7514,0;1.3012,1.7514,0;-3.3962,-1.1222,0;-4.2615,-1.6235,0;-3.5783,-1.8055,0;-10.0445,-.3508,0;-9.5432,-1.2161,0;-10.2265,-1.034,0;-6.9473,.2877,0;-7.4486,1.153,0;-5.718,2.1555,0;-5.2167,1.2902,0;-8.3139,.6518,0;-7.8126,-.2135,0;-1.9834,.4289,0;-4.7628,-.7582,0;-6.5833,1.6543,0;-3.4656,.4937,0;-6.0808,-.0771,0;-4.6028,2.7241,0;-1.4809,-1.3024,0; |
Duplicates | CHEMBL102755 |
mol2_Path | /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102750-0000102999/CHEMBL102755.mol2 |
pdbqt_Path | /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102750-0000102999/CHEMBL102755.pdbqt |
sdf_Path | /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102750-0000102999/CHEMBL102755.sdf |