CompChem-Database: details for selected entry

CHEMBL100158 (171)

FormulaC11H14N2O6
MW270.24
InChIKeyIETYOJKKSVYFGS-XWKXFZRBNA-N
Entry_Date2023-09-01
Net_Charge0
Number_Atoms33
Number_Heavy_Atoms19
Number_Rings2
Number_Bonds34
Rotat_Bonds6
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-1.94
logP-2.2957
PSA124.78
MR63.4471
ABS0.55
Solubilitysoluble
AggregatorPass
PM7_Heat_of_Formation_kcal_per_mol-216.46287
PM7_Total_Energy_ev-3683.8605
PM7_Electronic_Energy_ev-24538.62577
PM7_Dipole_Debye4.72594
PM7_Point_GroupC1
PM7_HOMO_Energy_ev-10.051
PM7_LUMO_Energy_ev-0.606
PM7_COSMO_Area_square_ang259.13
PM7_COSMO_Volue_cubic_ang294.95
PM7_Electron_Affinity_ev0.606
PM7_Ionization_Energy_ev10.051
PM7_Energy_Gap_ev9.445
PM7_Global_Hardness_ev4.7225
PM7_Global_Softness_ev0.21175224986765484
PM7_Chemical_Potential_ev-5.3285
PM7_Electronigativity_ev5.3285
PM7_Back_Donation_Energy_ev-1.180625
PM7_Electrophilicity_ev3.0061315246161993
OPENEYE_Name1-[(2~{R},3~{R},4~{S},5~{R})-3,4-dihydroxy-5-(hydroxymethyl)-4-vinyl-tetrahydrofuran-2-yl]pyrimidine-2,4-dione
SMILESc1cn(c(=O)[nH]c1=O)C2C(C(C(O2)CO)(C=C)O)O
Canonical_SMILESO[C@H]1[C@@H](O[C@@H]([C@]1(O)C=C)CO)n1ccc(=O)[nH]c1=O
InChI1/C11H14N2O6/c1-2-11(18)6(5-14)19-9(8(11)16)13-4-3-7(15)12-10(13)17/h2-4,6,8-9,14,16,18H,1,5H2,(H,12,15,17)/f/h12H
InChI_3D1S/C11H14N2O6/c1-2-11(18)6(5-14)19-9(8(11)16)13-4-3-7(15)12-10(13)17/h2-4,6,8-9,14,16,18H,1,5H2,(H,12,15,17)/t6-,8+,9-,11-/m1/s1
AuxInfo1/1/N:5,6,1,2,11,8,3,7,9,4,10,12,13,19,14,17,15,18,16/F:m/rA:33cCCCCCCCCCCCNNOOOOOOHHHHHHHHHHHHHH/rB:d1;s1;;;d5;;;s7;s6s7s8;s8;s3s4;s2s4s9;d3;d4;s8s9;s7;s10;s11;s1;s2;s5;s5;s6;s7;s8;s9;s11;s11;s12;s17;s18;s19;/rC:;0,1.0051,0;.8674,-.4976,0;1.7348,1.0051,0;-.8734,6.1442,0;-1.0843,5.1667,0;1.0793,3.4898,0;-.5342,3.3245,0;.8674,2.5126,0;.2126,3.9918,0;-2.0519,2.4533,0;1.7348,0,0;.8674,1.5126,0;.8674,-1.4976,0;2.6023,1.5026,0;-.1273,2.406,0;1.7947,5.0869,0;.8022,4.7995,0;-2.9192,1.9554,0;-.4327,-.2506,0;-.4337,1.2538,0;-1.244,6.4799,0;-.3974,6.2973,0;-1.5603,5.0137,0;1.5543,3.3338,0;-.8268,3.7299,0;1.3646,2.4593,0;-1.803,2.0196,0;-2.3009,2.8869,0;2.1675,-.2506,0;2.2921,5.138,0;.5999,5.2567,0;-2.9205,1.4554,0;
DuplicatesCHEMBL100158
mol2_Path/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100000-0000100249/CHEMBL100158.mol2
pdbqt_Path/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100000-0000100249/CHEMBL100158.pdbqt
sdf_Path/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100000-0000100249/CHEMBL100158.sdf