CompChem-Database: details for selected entry

CHEMBL100389 (409)

FormulaC12H17N5O2
MW263.3
InChIKeyFLUZYBBUHNOTFX-UHFFFAOYNA-N
Entry_Date2023-09-01
Net_Charge0
Number_Atoms36
Number_Heavy_Atoms19
Number_Rings3
Number_Bonds38
Rotat_Bonds1
Unbranched_Chain1
Chiral_Centers0
ONatoms7
HB_Donor0
HB_Acceptor4
OpenEye_HB_Donors0
OpenEye_HB_Acceptors4
Lipinski_HB_Donors0
Lipinski_HB_Acceptors7
Lipinski_Violations0
XLogP30
XLogP1.4
logP0.3339
PSA74.71
MR71.755
ABS0.55
Solubilityvery
AggregatorPass
PM7_Heat_of_Formation_kcal_per_mol-16.66484
PM7_Total_Energy_ev-3224.16468
PM7_Electronic_Energy_ev-22475.0558
PM7_Dipole_Debye4.98562
PM7_Point_GroupCs
PM7_HOMO_Energy_ev-9.363
PM7_LUMO_Energy_ev-0.642
PM7_COSMO_Area_square_ang276.98
PM7_COSMO_Volue_cubic_ang302.64
PM7_Electron_Affinity_ev0.642
PM7_Ionization_Energy_ev9.363
PM7_Energy_Gap_ev8.721
PM7_Global_Hardness_ev4.3605
PM7_Global_Softness_ev0.2293314986813439
PM7_Chemical_Potential_ev-5.0025
PM7_Electronigativity_ev5.0025
PM7_Back_Donation_Energy_ev-1.090125
PM7_Electrophilicity_ev2.8695110939112487
OPENEYE_Name2-cyclohexyl-4,6-dimethyl-triazolo[4,5-d]pyrimidine-5,7-dione
SMILESc12c(nn(n1)C3CCCCC3)n(c(=O)n(c2=O)C)C
Canonical_SMILESO=c1c2nn(nc2n(c(=O)n1C)C)C1CCCCC1
InChI1/C12H17N5O2/c1-15-10-9(11(18)16(2)12(15)19)13-17(14-10)8-6-4-3-5-7-8/h8H,3-7H2,1-2H3
InChI_3D1S/C12H17N5O2/c1-15-10-9(11(18)16(2)12(15)19)13-17(14-10)8-6-4-3-5-7-8/h8H,3-7H2,1-2H3
AuxInfo1/0/N:11,12,5,6,7,8,9,10,1,2,3,4,13,14,16,17,15,18,19/E:(4,5)(6,7)/rA:36nCCCCCCCCCCCCNNNNNOOHHHHHHHHHHHHHHHHH/rB:s1;s1;;;s5;s5;s6;s7;s8s9;;;d1;d2;s10s13s14;s2s4s11;s3s4s12;d3;d4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s11;s11;s11;s12;s12;s12;/rC:.868,-.5079,0;.868,-1.515,0;;-.868,-1.5137,0;5.7054,-2.3066,0;4.766,-2.6496,0;5.8838,-1.3226,0;3.9972,-2.002,0;5.115,-.675,0;4.1678,-1.0114,0;-.0006,-3.0116,0;-1.7355,-.0104,0;1.8258,-.1969,0;1.8258,-1.8263,0;2.4178,-1.0115,0;0,-2.0116,0;-.868,-.5079,0;0,1,0;-1.7333,-2.0149,0;6.2054,-2.308,0;5.7917,-2.7991,0;5.016,-3.0826,0;4.3827,-2.9706,0;6.135,-.8903,0;6.353,-1.4954,0;3.7472,-2.435,0;3.527,-1.8319,0;4.8675,-.2405,0;5.4992,-.3551,0;4.0829,-.5187,0;-.5006,-3.0113,0;.4994,-3.0119,0;-.0008,-3.5116,0;-1.9842,-.4442,0;-1.4867,.4233,0;-2.1692,.2383,0;
DuplicatesCHEMBL100389
mol2_Path/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100250-0000100499/CHEMBL100389.mol2
pdbqt_Path/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100250-0000100499/CHEMBL100389.pdbqt
sdf_Path/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100250-0000100499/CHEMBL100389.sdf