CHEMBL100335 (357) |
Formula | C5H10N2O6P2S |
MW | 288.15 |
InChIKey | RMVOBMKURSHNFJ-DRXRTTKGNA-N |
Entry_Date | 2023-09-01 |
Net_Charge | 0 |
Number_Atoms | 26 |
Number_Heavy_Atoms | 16 |
Number_Rings | 1 |
Number_Bonds | 26 |
Rotat_Bonds | 8 |
Unbranched_Chain | 1 |
Chiral_Centers | 0 |
ONatoms | 8 |
HB_Donor | 5 |
HB_Acceptor | 7 |
OpenEye_HB_Donors | 5 |
OpenEye_HB_Acceptors | 3 |
Lipinski_HB_Donors | 5 |
Lipinski_HB_Acceptors | 8 |
Lipinski_Violations | 0 |
XLogP3 | 0 |
XLogP | 0.55 |
logP | 0.5754 |
PSA | 187.84 |
MR | 58.3599 |
ABS | 0.55 |
Solubility | highly |
Aggregator | Pass |
PM7_Heat_of_Formation_kcal_per_mol | -317.15722 |
PM7_Total_Energy_ev | -3425.23491 |
PM7_Electronic_Energy_ev | -18374.47144 |
PM7_Dipole_Debye | 2.86561 |
PM7_Point_Group | C1 |
PM7_HOMO_Energy_ev | -8.295 |
PM7_LUMO_Energy_ev | -0.64 |
PM7_COSMO_Area_square_ang | 255.83 |
PM7_COSMO_Volue_cubic_ang | 279.34 |
PM7_Electron_Affinity_ev | 0.64 |
PM7_Ionization_Energy_ev | 8.295 |
PM7_Energy_Gap_ev | 7.655 |
PM7_Global_Hardness_ev | 3.8275 |
PM7_Global_Softness_ev | 0.2612671456564337 |
PM7_Chemical_Potential_ev | -4.4675 |
PM7_Electronigativity_ev | 4.4675 |
PM7_Back_Donation_Energy_ev | -0.956875 |
PM7_Electrophilicity_ev | 2.6072575114304377 |
OPENEYE_Name | [[(5-methylthiazol-2-yl)amino]-phosphono-methyl]phosphonic acid |
SMILES | c1c(sc(n1)NC(P(=O)(O)O)P(=O)(O)O)C |
Canonical_SMILES | Cc1cnc(s1)NC(P(=O)(O)O)P(=O)(O)O |
InChI | 1/C5H10N2O6P2S/c1-3-2-6-4(16-3)7-5(14(8,9)10)15(11,12)13/h2,5H,1H3,(H,6,7)(H2,8,9,10)(H2,11,12,13)/f/h7-9,11-12H |
InChI_3D | 1S/C5H10N2O6P2S/c1-3-2-6-4(16-3)7-5(14(8,9)10)15(11,12)13/h2,5H,1H3,(H,6,7)(H2,8,9,10)(H2,11,12,13) |
AuxInfo | 1/1/N:4,1,2,3,5,6,7,8,10,11,9,12,13,14,15,16/E:(8,9,10,11,12,13)(14,15)/gE:(2,3)/F:4,1,2,3,5,6,7,10,11,8,12,13,9,14,15,16/E:(8,9,11,12)(10,13)(14,15)/rA:26nCCCCCNNOOOOOOPPSHHHHHHHHHH/rB:d1;;s2;;s1d3;s3s5;;;;;;;s5d8s10s11;s5d9s12s13;s2s3;s1;s4;s4;s4;s5;s7;s10;s11;s12;s13;/rC:;-.3065,.9519,0;1.3131,.9519,0;-1.2577,1.2606,0;3.1874,2.4683,0;1.0014,0,0;2.9782,1.4905,0;2.0003,1.6997,0;4.3745,3.237,0;2.4187,3.6554,0;1.2316,2.8868,0;3.956,1.2813,0;5.1431,2.0499,0;2.2095,2.6776,0;4.1652,2.2591,0;.5007,1.5426,0;-.2944,-.4041,0;-1.412,.785,0;-1.1034,1.7361,0;-1.7333,1.4149,0;3.292,2.9573,0;3.3493,1.1554,0;2.0476,3.9905,0;1.0778,3.3625,0;4.3272,.9462,0;5.4782,2.421,0; |
Duplicates | CHEMBL100335 |
mol2_Path | /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100250-0000100499/CHEMBL100335.mol2 |
pdbqt_Path | /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100250-0000100499/CHEMBL100335.pdbqt |
sdf_Path | /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100250-0000100499/CHEMBL100335.sdf |