CHEMBL5199952 (2542947) |
Formula | C12H16N4O4S |
MW | 312.34 |
InChIKey | SKXWTSJYTKCVJU-UHFFFAOYNA-N |
Entry_Date | 2023-10-01 |
Net_Charge | 0 |
Number_Atoms | 37 |
Number_Heavy_Atoms | 21 |
Number_Rings | 3 |
Number_Bonds | 39 |
Rotat_Bonds | 6 |
Unbranched_Chain | 2 |
Chiral_Centers | 4 |
ONatoms | 8 |
HB_Donor | 3 |
HB_Acceptor | 6 |
OpenEye_HB_Donors | 3 |
OpenEye_HB_Acceptors | 7 |
Lipinski_HB_Donors | 3 |
Lipinski_HB_Acceptors | 8 |
Lipinski_Violations | 0 |
XLogP3 | 0 |
XLogP | -0.65 |
logP | -0.7608 |
PSA | 138.82 |
MR | 74.9564 |
ABS | 0.55 |
Solubility | very |
Aggregator | Pass |
PM7_Heat_of_Formation_kcal_per_mol | -80.87751 |
PM7_Total_Energy_ev | -3790.8859 |
PM7_Electronic_Energy_ev | -27471.49734 |
PM7_Dipole_Debye | 3.61506 |
PM7_Point_Group | C1 |
PM7_HOMO_Energy_ev | -8.504 |
PM7_LUMO_Energy_ev | -1.213 |
PM7_COSMO_Area_square_ang | 295.48 |
PM7_COSMO_Volue_cubic_ang | 336.95 |
PM7_Electron_Affinity_ev | 1.213 |
PM7_Ionization_Energy_ev | 8.504 |
PM7_Energy_Gap_ev | 7.291 |
PM7_Global_Hardness_ev | 3.6455 |
PM7_Global_Softness_ev | 0.274310794129749 |
PM7_Chemical_Potential_ev | -4.8585 |
PM7_Electronigativity_ev | 4.8585 |
PM7_Back_Donation_Energy_ev | -0.911375 |
PM7_Electrophilicity_ev | 3.2375561994239472 |
OPENEYE_Name | (2~{R},3~{S},4~{R},5~{S})-2-(hydroxymethyl)-5-(2-methyl-7-methylsulfanyl-pyrazolo[4,3-d]pyrimidin-3-yl)tetrahydrofuran-3,4-diol |
SMILES | c1nc2c(c(n1)SC)nn(c2C3C(C(C(O3)CO)O)O)C |
Canonical_SMILES | OC[C@H]1O[C@H]([C@@H]([C@@H]1O)O)c1n(C)nc2c1ncnc2SC |
InChI | 1/C12H16N4O4S/c1-16-8(11-10(19)9(18)5(3-17)20-11)6-7(15-16)12(21-2)14-4-13-6/h4-5,9-11,17-19H,3H2,1-2H3 |
InChI_3D | 1S/C12H16N4O4S/c1-16-8(11-10(19)9(18)5(3-17)20-11)6-7(15-16)12(21-2)14-4-13-6/h4-5,9-11,17-19H,3H2,1-2H3/t5-,9-,10-,11+/m1/s1 |
AuxInfo | 1/0/N:10,11,12,1,9,2,3,4,8,7,6,5,13,14,15,16,20,19,18,17,21/rA:37cCCCCCCCCCCCCNNNNOOOOSHHHHHHHHHHHHHHHH/rB:;s2;d2;s3;s4;s6;s7;s8;;;s9;d1s2;s1d5;d3;s4s10s15;s6s9;s7;s8;s12;s5s11;s1;s6;s7;s8;s9;s10;s10;s10;s11;s11;s11;s12;s12;s18;s19;s20;/rC:-.868,-1.5137,0;.868,-1.515,0;.868,-.5079,0;1.8258,-1.8263,0;;2.3665,-3.4907,0;1.388,-3.6965,0;1.2839,-4.6926,0;2.1981,-5.1017,0;3.4178,-1.0114,0;.866,1.5,0;3.6133,-6.131,0;0,-2.0116,0;-.868,-.5079,0;1.8258,-.1969,0;2.4178,-1.0115,0;2.8702,-4.355,0;-.362,-3.696,0;.7413,-6.3564,0;4.422,-6.7192,0;0,1,0;-1.3007,-1.7643,0;2.8229,-3.2864,0;1.3363,-3.1992,0;.7948,-4.5885,0;1.9476,-5.5344,0;3.4178,-.5114,0;3.4178,-1.5114,0;3.9178,-1.0114,0;1.116,1.067,0;1.299,1.75,0;.616,1.933,0;3.9074,-5.7267,0;3.3192,-6.5354,0;-.6122,-4.1289,0;.2521,-6.4598,0;4.8789,-6.5161,0; |
Duplicates | CHEMBL5199952 |
mol2_Path | /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199750-0005199999/CHEMBL5199952.mol2 |
pdbqt_Path | /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199750-0005199999/CHEMBL5199952.pdbqt |
sdf_Path | /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199750-0005199999/CHEMBL5199952.sdf |