CompChem-Database: details for selected entry

CHEMBL102755 (2876)

FormulaC16H22F2N2O4S
MW376.42
InChIKeyDPANHMWDBUHMLU-NPVYFSBINA-N
Entry_Date2023-09-01
Net_Charge0
Number_Atoms47
Number_Heavy_Atoms25
Number_Rings1
Number_Bonds47
Rotat_Bonds13
Unbranched_Chain4
Chiral_Centers3
ONatoms6
HB_Donor4
HB_Acceptor4
OpenEye_HB_Donors4
OpenEye_HB_Acceptors4
Lipinski_HB_Donors4
Lipinski_HB_Acceptors6
Lipinski_Violations0
XLogP30
XLogP0.42
logP1.5149
PSA123.96
MR90.505
ABS0.55
Solubilitypoorly
AggregatorPass
PM7_Heat_of_Formation_kcal_per_mol-255.56731
PM7_Total_Energy_ev-4924.69788
PM7_Electronic_Energy_ev-36757.74078
PM7_Dipole_Debye5.58856
PM7_Point_GroupC1
PM7_HOMO_Energy_ev-8.429
PM7_LUMO_Energy_ev-0.695
PM7_COSMO_Area_square_ang360.67
PM7_COSMO_Volue_cubic_ang451.2
PM7_Electron_Affinity_ev0.695
PM7_Ionization_Energy_ev8.429
PM7_Energy_Gap_ev7.734
PM7_Global_Hardness_ev3.867
PM7_Global_Softness_ev0.2585983966899405
PM7_Chemical_Potential_ev-4.562
PM7_Electronigativity_ev4.562
PM7_Back_Donation_Energy_ev-0.96675
PM7_Electrophilicity_ev2.690954745280579
OPENEYE_Name(2~{S})-2-[[(2~{S})-2-(3,5-difluorophenyl)-2-hydroxy-acetyl]amino]-~{N}-[(1~{S})-1-(hydroxymethyl)-3-methylsulfanyl-propyl]propanamide
SMILESc1c(cc(cc1F)F)C(C(=O)NC(C(=O)NC(CCSC)CO)C)O
Canonical_SMILESCSCC[C@H](NC(=O)[C@@H](NC(=O)[C@H](c1cc(F)cc(c1)F)O)C)CO
InChI1/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_3D1S/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
AuxInfo1/1/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;
DuplicatesCHEMBL102755
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