CHEMBL100295 (317) |
Formula | C7H14N2O6P2S |
MW | 316.2 |
InChIKey | TUWDIXVIOBTDEV-RADANHNCNA-N |
Entry_Date | 2023-09-01 |
Net_Charge | 0 |
Number_Atoms | 32 |
Number_Heavy_Atoms | 18 |
Number_Rings | 1 |
Number_Bonds | 32 |
Rotat_Bonds | 10 |
Unbranched_Chain | 3 |
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 | 1.41 |
logP | 1.2195 |
PSA | 187.84 |
MR | 67.9739 |
ABS | 0.55 |
Solubility | highly |
Aggregator | Pass |
PM7_Heat_of_Formation_kcal_per_mol | -327.07017 |
PM7_Total_Energy_ev | -3725.14176 |
PM7_Electronic_Energy_ev | -21655.59246 |
PM7_Dipole_Debye | 2.7797 |
PM7_Point_Group | C1 |
PM7_HOMO_Energy_ev | -8.288 |
PM7_LUMO_Energy_ev | -0.61 |
PM7_COSMO_Area_square_ang | 293.73 |
PM7_COSMO_Volue_cubic_ang | 322.8 |
PM7_Electron_Affinity_ev | 0.61 |
PM7_Ionization_Energy_ev | 8.288 |
PM7_Energy_Gap_ev | 7.678 |
PM7_Global_Hardness_ev | 3.839 |
PM7_Global_Softness_ev | 0.26048450117218025 |
PM7_Chemical_Potential_ev | -4.449 |
PM7_Electronigativity_ev | 4.449 |
PM7_Back_Donation_Energy_ev | -0.95975 |
PM7_Electrophilicity_ev | 2.577963141443084 |
OPENEYE_Name | [phosphono-[(5-propylthiazol-2-yl)amino]methyl]phosphonic acid |
SMILES | c1c(sc(n1)NC(P(=O)(O)O)P(=O)(O)O)CCC |
Canonical_SMILES | CCCc1cnc(s1)NC(P(=O)(O)O)P(=O)(O)O |
InChI | 1/C7H14N2O6P2S/c1-2-3-5-4-8-6(18-5)9-7(16(10,11)12)17(13,14)15/h4,7H,2-3H2,1H3,(H,8,9)(H2,10,11,12)(H2,13,14,15)/f/h9-11,13-14H |
InChI_3D | 1S/C7H14N2O6P2S/c1-2-3-5-4-8-6(18-5)9-7(16(10,11)12)17(13,14)15/h4,7H,2-3H2,1H3,(H,8,9)(H2,10,11,12)(H2,13,14,15) |
AuxInfo | 1/1/N:4,6,5,1,2,3,7,8,9,10,12,13,11,14,15,16,17,18/E:(10,11,12,13,14,15)(16,17)/gE:(2,3)/F:4,6,5,1,2,3,7,8,9,12,13,10,14,15,11,16,17,18/E:(10,11,13,14)(12,15)(16,17)/rA:32nCCCCCCCNNOOOOOOPPSHHHHHHHHHHHHHH/rB:d1;;;s2;s4s5;;s1d3;s3s7;;;;;;;s7d10s12s13;s7d11s14s15;s2s3;s1;s4;s4;s4;s5;s5;s6;s6;s7;s9;s12;s13;s14;s15;/rC:;-.3065,.9519,0;1.3131,.9519,0;-3.16,1.8779,0;-1.2577,1.2606,0;-2.2089,1.5692,0;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;-3.3144,1.4023,0;-3.0057,2.3534,0;-3.6356,2.0322,0;-1.412,.785,0;-1.1034,1.7361,0;-2.0545,2.0448,0;-2.3632,1.0936,0;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 | CHEMBL100295 |
mol2_Path | /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100250-0000100499/CHEMBL100295.mol2 |
pdbqt_Path | /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100250-0000100499/CHEMBL100295.pdbqt |
sdf_Path | /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100250-0000100499/CHEMBL100295.sdf |