CompChem-Database: details for selected entry

DB01133 (1326)

FormulaC7H9ClO6P2S
MW318.61
InChIKeyDKJJVAGXPKPDRL-BZMATWFHNA-N
Entry_Date2023-09-01
Net_Charge0
Number_Atoms26
Number_Heavy_Atoms17
Number_Rings1
Number_Bonds26
Rotat_Bonds8
Unbranched_Chain1
Chiral_Centers0
ONatoms6
HB_Donor4
HB_Acceptor6
OpenEye_HB_Donors4
OpenEye_HB_Acceptors2
Lipinski_HB_Donors4
Lipinski_HB_Acceptors6
Lipinski_Violations0
XLogP30
XLogP2.58
logP2.0711
PSA159.98
MR65.1472
ABS0.55
Solubilityhighly
AggregatorPass
PM7_Heat_of_Formation_kcal_per_mol-335.895
PM7_Total_Energy_ev-3552.24663
PM7_Electronic_Energy_ev-19212.60985
PM7_Dipole_Debye2.1194
PM7_Point_GroupCs
PM7_HOMO_Energy_ev-8.639
PM7_LUMO_Energy_ev-0.948
PM7_COSMO_Area_square_ang272.19
PM7_COSMO_Volue_cubic_ang307.43
PM7_Electron_Affinity_ev0.948
PM7_Ionization_Energy_ev8.639
PM7_Energy_Gap_ev7.691
PM7_Global_Hardness_ev3.8455
PM7_Global_Softness_ev0.26004420751527757
PM7_Chemical_Potential_ev-4.7935
PM7_Electronigativity_ev4.7935
PM7_Back_Donation_Energy_ev-0.961375
PM7_Electrophilicity_ev2.987601384735405
OPENEYE_Name[(4-chlorophenyl)sulfanyl-phosphono-methyl]phosphonic acid
SMILESc1cc(ccc1SC(P(=O)(O)O)P(=O)(O)O)Cl
Canonical_SMILESClc1ccc(cc1)SC(P(=O)(O)O)P(=O)(O)O
InChI1/C7H9ClO6P2S/c8-5-1-3-6(4-2-5)17-7(15(9,10)11)16(12,13)14/h1-4,7H,(H2,9,10,11)(H2,12,13,14)/f/h9-10,12-13H
InChI_3D1S/C7H9ClO6P2S/c8-5-1-3-6(4-2-5)17-7(15(9,10)11)16(12,13)14/h1-4,7H,(H2,9,10,11)(H2,12,13,14)
AuxInfo1/1/N:3,4,1,2,6,5,7,17,8,10,11,9,12,13,14,15,16/E:(1,2)(3,4)(9,10,11,12,13,14)(15,16)/gE:(1,2)/F:3,4,1,2,6,5,7,17,10,11,8,12,13,9,14,15,16/E:(1,2)(3,4)(9,10,12,13)(11,14)(15,16)/rA:26nCCCCCCCOOOOOOPPSClHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;;;;;;;;s7d8s10s11;s7d9s12s13;s5s7;s6;s1;s2;s3;s4;s7;s10;s11;s12;s13;/rC:-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;0,2.0104,0;.866,-1.5,0;1.2321,-2.866,0;1.2321,-2.866,0;2.2321,-1.134,0;2.5981,-2.5,0;-.5,-1.866,0;-.134,-3.2321,0;1.7321,-2,0;.366,-2.366,0;0,-1,0;0,3.0104,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;1.116,-1.067,0;2.7321,-1.134,0;3.0311,-2.25,0;-.933,-2.116,0;-.634,-3.2321,0;
DuplicatesDB01133
mol2_Path/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001000-0000001249/DB01133.mol2
pdbqt_Path/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001000-0000001249/DB01133.pdbqt
sdf_Path/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001000-0000001249/DB01133.sdf