DB01133 (1326) |
Formula | C7H9ClO6P2S |
MW | 318.61 |
InChIKey | DKJJVAGXPKPDRL-BZMATWFHNA-N |
Entry_Date | 2023-09-01 |
Net_Charge | 0 |
Number_Atoms | 26 |
Number_Heavy_Atoms | 17 |
Number_Rings | 1 |
Number_Bonds | 26 |
Rotat_Bonds | 8 |
Unbranched_Chain | 1 |
Chiral_Centers | 0 |
ONatoms | 6 |
HB_Donor | 4 |
HB_Acceptor | 6 |
OpenEye_HB_Donors | 4 |
OpenEye_HB_Acceptors | 2 |
Lipinski_HB_Donors | 4 |
Lipinski_HB_Acceptors | 6 |
Lipinski_Violations | 0 |
XLogP3 | 0 |
XLogP | 2.58 |
logP | 2.0711 |
PSA | 159.98 |
MR | 65.1472 |
ABS | 0.55 |
Solubility | highly |
Aggregator | Pass |
PM7_Heat_of_Formation_kcal_per_mol | -335.895 |
PM7_Total_Energy_ev | -3552.24663 |
PM7_Electronic_Energy_ev | -19212.60985 |
PM7_Dipole_Debye | 2.1194 |
PM7_Point_Group | Cs |
PM7_HOMO_Energy_ev | -8.639 |
PM7_LUMO_Energy_ev | -0.948 |
PM7_COSMO_Area_square_ang | 272.19 |
PM7_COSMO_Volue_cubic_ang | 307.43 |
PM7_Electron_Affinity_ev | 0.948 |
PM7_Ionization_Energy_ev | 8.639 |
PM7_Energy_Gap_ev | 7.691 |
PM7_Global_Hardness_ev | 3.8455 |
PM7_Global_Softness_ev | 0.26004420751527757 |
PM7_Chemical_Potential_ev | -4.7935 |
PM7_Electronigativity_ev | 4.7935 |
PM7_Back_Donation_Energy_ev | -0.961375 |
PM7_Electrophilicity_ev | 2.987601384735405 |
OPENEYE_Name | [(4-chlorophenyl)sulfanyl-phosphono-methyl]phosphonic acid |
SMILES | c1cc(ccc1SC(P(=O)(O)O)P(=O)(O)O)Cl |
Canonical_SMILES | Clc1ccc(cc1)SC(P(=O)(O)O)P(=O)(O)O |
InChI | 1/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_3D | 1S/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) |
AuxInfo | 1/1/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; |
Duplicates | DB01133 |
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 |