CompChem-Database: details for selected entry

CHEMBL5199669 (2542655)

FormulaC19H18F4N2O4S
MW446.42
InChIKeyRDWPTNPNDDDGGL-LQFNOIFHNA-N
Entry_Date2023-10-01
Net_Charge0
Number_Atoms48
Number_Heavy_Atoms30
Number_Rings3
Number_Bonds50
Rotat_Bonds8
Unbranched_Chain2
Chiral_Centers0
ONatoms6
HB_Donor2
HB_Acceptor4
OpenEye_HB_Donors2
OpenEye_HB_Acceptors4
Lipinski_HB_Donors2
Lipinski_HB_Acceptors6
Lipinski_Violations0
XLogP30
XLogP4.09
logP4.9672
PSA95.09
MR97.5907
ABS0.55
Solubilityinsoluble
AggregatorPass
PM7_Heat_of_Formation_kcal_per_mol-250.17291
PM7_Total_Energy_ev-6167.40385
PM7_Electronic_Energy_ev-46175.76763
PM7_Dipole_Debye5.2237
PM7_Point_GroupC1
PM7_HOMO_Energy_ev-9.527
PM7_LUMO_Energy_ev-1.86
PM7_COSMO_Area_square_ang391.02
PM7_COSMO_Volue_cubic_ang466.73
PM7_Electron_Affinity_ev1.86
PM7_Ionization_Energy_ev9.527
PM7_Energy_Gap_ev7.667
PM7_Global_Hardness_ev3.8335
PM7_Global_Softness_ev0.2608582235554976
PM7_Chemical_Potential_ev-5.6935
PM7_Electronigativity_ev5.6935
PM7_Back_Donation_Energy_ev-0.958375
PM7_Electrophilicity_ev4.2279825551062995
OPENEYE_Name4-[[cyclopentyl-(2,3,4,5-tetrafluorophenyl)sulfonyl-amino]methyl]benzenecarbohydroxamic acid
SMILESc1cc(ccc1C(=O)NO)CN(C2CCCC2)S(=O)(=O)c3cc(c(c(c3F)F)F)F
Canonical_SMILESONC(=O)c1ccc(cc1)CN(S(=O)(=O)c1cc(F)c(c(c1F)F)F)C1CCCC1
InChI1/C19H18F4N2O4S/c20-14-9-15(17(22)18(23)16(14)21)30(28,29)25(13-3-1-2-4-13)10-11-5-7-12(8-6-11)19(26)24-27/h5-9,13,27H,1-4,10H2,(H,24,26)/f/h24H
InChI_3D1S/C19H18F4N2O4S/c20-14-9-15(17(22)18(23)16(14)21)30(28,29)25(13-3-1-2-4-13)10-11-5-7-12(8-6-11)19(26)24-27/h5-9,13,27H,1-4,10H2,(H,24,26)
AuxInfo1/1/N:14,15,16,17,3,4,1,2,5,19,7,6,18,8,12,9,11,10,13,26,27,29,28,20,21,22,25,23,24,30/E:(1,2)(3,4)(5,6)(7,8)(28,29)/F:m/E:m/CRV:30.6/rA:48cCCCCCCCCCCCCCCCCCCCNNOOOOFFFFSHHHHHHHHHHHHHHHHHH/rB:;d1;s2;;s1d2;s3d4;d5;s8;d9;s10;s5d11;s6;;s14;s14;s15;s16s17;s7;s13;s18s19;d13;;;s20;s8;s9;s10;s11;s12s21d23d24;s1;s2;s3;s4;s5;s14;s14;s15;s15;s16;s16;s17;s17;s18;s19;s19;s20;s25;/rC:-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;-1.738,6.0155,0;;0,2.0104,0;-2.6085,6.5181,0;-3.4731,6.0156,0;-3.476,5.0156,0;-2.6055,4.513,0;-1.7321,5.0104,0;0,-1,0;2.9163,4.0763,0;3.1262,5.0557,0;1.9204,3.971,0;2.2562,5.5577,0;1.5155,4.8854,0;0,3.0104,0;.866,-1.5,0;0,4.0104,0;-.866,-1.5,0;-.366,5.3764,0;-1.366,3.6444,0;.866,-2.5,0;-2.61,7.5181,0;-4.3391,6.5156,0;-4.3428,4.5168,0;-2.6084,3.513,0;-.866,4.5104,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;-1.3057,6.2668,0;3.4135,4.0236,0;2.9162,3.5763,0;3.3297,5.5124,0;3.6015,4.9007,0;2.0243,3.4819,0;1.4447,3.817,0;1.8837,5.8912,0;2.5494,5.9627,0;1.2208,5.2893,0;-.5,3.0104,0;.5,3.0104,0;1.299,-1.25,0;1.299,-2.75,0;
DuplicatesCHEMBL5199669
mol2_Path/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199500-0005199749/CHEMBL5199669.mol2
pdbqt_Path/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199500-0005199749/CHEMBL5199669.pdbqt
sdf_Path/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199500-0005199749/CHEMBL5199669.sdf