CHEMBL100113_p0_t0 (118) |
Formula | C13H14N6OS |
MW | 302.35 |
InChIKey | WSPAUQRWUZFXFJ-NYRIKMTHNA-N |
Entry_Date | 2023-09-01 |
Net_Charge | 0 |
Number_Atoms | 35 |
Number_Heavy_Atoms | 21 |
Number_Rings | 3 |
Number_Bonds | 37 |
Rotat_Bonds | 4 |
Unbranched_Chain | 1 |
Chiral_Centers | 0 |
ONatoms | 7 |
HB_Donor | 3 |
HB_Acceptor | 3 |
OpenEye_HB_Donors | 5 |
OpenEye_HB_Acceptors | 2 |
Lipinski_HB_Donors | 3 |
Lipinski_HB_Acceptors | 7 |
Lipinski_Violations | 0 |
XLogP3 | 0 |
XLogP | 0.84 |
logP | 2.398 |
PSA | 138.46 |
MR | 92.3871 |
ABS | 0.55 |
Solubility | very |
Aggregator | Pass |
PM7_Heat_of_Formation_kcal_per_mol | 60.93372 |
PM7_Total_Energy_ev | -3373.92004 |
PM7_Electronic_Energy_ev | -24359.2946 |
PM7_Dipole_Debye | 3.36343 |
PM7_Point_Group | C1 |
PM7_HOMO_Energy_ev | -8.131 |
PM7_LUMO_Energy_ev | -0.814 |
PM7_COSMO_Area_square_ang | 295.18 |
PM7_COSMO_Volue_cubic_ang | 335.77 |
PM7_Electron_Affinity_ev | 0.814 |
PM7_Ionization_Energy_ev | 8.131 |
PM7_Energy_Gap_ev | 7.317 |
PM7_Global_Hardness_ev | 3.6585 |
PM7_Global_Softness_ev | 0.2733360666940003 |
PM7_Chemical_Potential_ev | -4.4725 |
PM7_Electronigativity_ev | 4.4725 |
PM7_Back_Donation_Energy_ev | -0.914625 |
PM7_Electrophilicity_ev | 2.733805692223589 |
OPENEYE_Name | (5~{Z})-2-amino-4-hydroxy-~{N}-phenyl-7,8-dihydro-6~{H}-pteridine-5-carboximidothioic acid |
SMILES | c1ccc(cc1)N=C(N2c3c(nc(nc3O)N)NCC2)S |
Canonical_SMILES | Nc1nc(O)c2c(n1)NCCN2/C(=N/c1ccccc1)/S |
InChI | 1/C13H14N6OS/c14-12-17-10-9(11(20)18-12)19(7-6-15-10)13(21)16-8-4-2-1-3-5-8/h1-5H,6-7H2,(H,16,21)(H4,14,15,17,18,20)/f/h15,20-21H,14H2 |
InChI_3D | 1S/C13H14N6OS/c14-12-17-10-9(11(20)18-12)19(7-6-15-10)13(21)16-8-4-2-1-3-5-8/h1-5H,6-7H2,(H,16,21)(H4,14,15,17,18,20) |
AuxInfo | 1/1/N:1,2,3,4,5,12,13,6,7,8,9,10,11,19,17,16,14,15,18,20,21/E:(2,3)(4,5)/F:m/E:m/rA:35nCCCCCCCCCCCCCNNNNNNOSHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;d7;s7;;;;s12;s8d10;d9s10;s6w11;s8s12;s7s11s13;s10;s9;s11;s1;s2;s3;s4;s5;s12;s12;s13;s13;s17;s19;s19;s20;s21;/rC:1.7325,-5.0085,0;.8651,-4.5107,0;2.6001,-4.5113,0;.8655,-3.5055,0;2.6005,-3.5061,0;1.7331,-2.9981,0;1.7371,0,0;1.7358,1.0057,0;2.6038,-.4989,0;3.4735,1.0079,0;.8676,-1.4978,0;0,1.0057,0;;2.6012,1.5124,0;3.4748,.0022,0;1.7334,-1.9981,0;.8679,1.5135,0;.8679,-.4978,0;4.3394,1.5081,0;2.6037,-1.4989,0;.0014,-1.9975,0;1.7323,-5.5085,0;.4324,-4.7612,0;3.0327,-4.762,0;.4318,-3.2566,0;3.0343,-3.2575,0;-.4922,.9179,0;-.1728,1.4749,0;-.1701,-.4702,0;-.4925,.0864,0;.8679,2.0135,0;4.3393,2.0081,0;4.7725,1.2583,0;3.0367,-1.749,0;-.4315,-1.7474,0; |
Duplicates | CHEMBL100113_p0_t0 |
mol2_Path | /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100000-0000100249/CHEMBL100113_p0_t0.mol2 |
pdbqt_Path | /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100000-0000100249/CHEMBL100113_p0_t0.pdbqt |
sdf_Path | /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100000-0000100249/CHEMBL100113_p0_t0.sdf |