CompChem-Database: details for selected entry

CHEMBL100259 (282)

FormulaC9H12N2O6
MW244.2
InChIKeyDRTQHJPVMGBUCF-KZFATGLANA-N
Entry_Date2023-09-01
Net_Charge0
Number_Atoms29
Number_Heavy_Atoms17
Number_Rings2
Number_Bonds30
Rotat_Bonds5
Unbranched_Chain2
Chiral_Centers4
ONatoms8
HB_Donor4
HB_Acceptor5
OpenEye_HB_Donors4
OpenEye_HB_Acceptors6
Lipinski_HB_Donors4
Lipinski_HB_Acceptors8
Lipinski_Violations0
XLogP30
XLogP-2.65
logP-2.8519
PSA124.78
MR54.2691
ABS0.55
Solubilityhighly
AggregatorPass
PM7_Heat_of_Formation_kcal_per_mol-227.15535
PM7_Total_Energy_ev-3411.55757
PM7_Electronic_Energy_ev-20950.72583
PM7_Dipole_Debye5.96271
PM7_Point_GroupC1
PM7_HOMO_Energy_ev-10.016
PM7_LUMO_Energy_ev-0.597
PM7_COSMO_Area_square_ang236.1
PM7_COSMO_Volue_cubic_ang258.29
PM7_Electron_Affinity_ev0.597
PM7_Ionization_Energy_ev10.016
PM7_Energy_Gap_ev9.419
PM7_Global_Hardness_ev4.7095
PM7_Global_Softness_ev0.21233676611105212
PM7_Chemical_Potential_ev-5.3065
PM7_Electronigativity_ev5.3065
PM7_Back_Donation_Energy_ev-1.177375
PM7_Electrophilicity_ev2.989589367236437
OPENEYE_Name1-[(2~{R},3~{R},4~{S},5~{R})-3,4-dihydroxy-5-(hydroxymethyl)tetrahydrofuran-2-yl]pyrimidine-2,4-dione
SMILESc1cn(c(=O)[nH]c1=O)C2C(C(C(O2)CO)O)O
Canonical_SMILESOC[C@H]1O[C@H]([C@@H]([C@@H]1O)O)n1ccc(=O)[nH]c1=O
InChI1/C9H12N2O6/c12-3-4-6(14)7(15)8(17-4)11-2-1-5(13)10-9(11)16/h1-2,4,6-8,12,14-15H,3H2,(H,10,13,16)/f/h10H
InChI_3D1S/C9H12N2O6/c12-3-4-6(14)7(15)8(17-4)11-2-1-5(13)10-9(11)16/h1-2,4,6-8,12,14-15H,3H2,(H,10,13,16)/t4-,6-,7-,8-/m1/s1
AuxInfo1/1/N:1,2,9,7,3,5,6,8,4,10,11,17,12,15,16,13,14/F:m/rA:29cCCCCCCCCCNNOOOOOOHHHHHHHHHHHH/rB:d1;s1;;;s5;s5;s6;s7;s3s4;s2s4s8;d3;d4;s7s8;s5;s6;s9;s1;s2;s5;s6;s7;s8;s9;s9;s10;s15;s16;s17;/rC:;0,1.0051,0;.8674,-.4976,0;1.7348,1.0051,0;.2075,3.9942,0;1.0743,3.4926,0;-.5345,3.324,0;.8674,2.5126,0;-2.0522,2.4528,0;1.7348,0,0;.8674,1.5126,0;.8674,-1.4976,0;2.6023,1.5026,0;-.1318,2.4083,0;1.2364,5.4098,0;2.739,2.9527,0;-2.9195,1.9549,0;-.4327,-.2506,0;-.4337,1.2538,0;-.1643,4.3285,0;1.2778,3.9493,0;-.8282,3.7286,0;1.3647,2.4607,0;-2.3012,2.8864,0;-1.8033,2.0191,0;2.1675,-.2506,0;1.0331,5.8666,0;3.1103,3.2875,0;-3.3519,2.206,0;
DuplicatesCHEMBL100259;CHEMBL609651;CHEMBL1092065;CHEMBL1744466_m1;CHEMBL2093066
mol2_Path/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100250-0000100499/CHEMBL100259.mol2
pdbqt_Path/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100250-0000100499/CHEMBL100259.pdbqt
sdf_Path/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100250-0000100499/CHEMBL100259.sdf