CHEMBL100255 (278) |
Formula | C16H20N2O4 |
MW | 304.35 |
InChIKey | XKPROAWREUGCQG-HCKMINDGNA-N |
Entry_Date | 2023-09-01 |
Net_Charge | 0 |
Number_Atoms | 42 |
Number_Heavy_Atoms | 22 |
Number_Rings | 2 |
Number_Bonds | 43 |
Rotat_Bonds | 8 |
Unbranched_Chain | 5 |
Chiral_Centers | 0 |
ONatoms | 6 |
HB_Donor | 2 |
HB_Acceptor | 3 |
OpenEye_HB_Donors | 2 |
OpenEye_HB_Acceptors | 4 |
Lipinski_HB_Donors | 2 |
Lipinski_HB_Acceptors | 6 |
Lipinski_Violations | 0 |
XLogP3 | 0 |
XLogP | 0.67 |
logP | 0.5966 |
PSA | 84.32 |
MR | 83.6715 |
ABS | 0.55 |
Solubility | very |
Aggregator | Pass |
PM7_Heat_of_Formation_kcal_per_mol | -142.01305 |
PM7_Total_Energy_ev | -3789.15243 |
PM7_Electronic_Energy_ev | -27855.01066 |
PM7_Dipole_Debye | 5.70695 |
PM7_Point_Group | C1 |
PM7_HOMO_Energy_ev | -9.375 |
PM7_LUMO_Energy_ev | -0.221 |
PM7_COSMO_Area_square_ang | 320.72 |
PM7_COSMO_Volue_cubic_ang | 373.78 |
PM7_Electron_Affinity_ev | 0.221 |
PM7_Ionization_Energy_ev | 9.375 |
PM7_Energy_Gap_ev | 9.154 |
PM7_Global_Hardness_ev | 4.577 |
PM7_Global_Softness_ev | 0.2184837229626393 |
PM7_Chemical_Potential_ev | -4.798 |
PM7_Electronigativity_ev | 4.798 |
PM7_Back_Donation_Energy_ev | -1.14425 |
PM7_Electrophilicity_ev | 2.514835481756609 |
OPENEYE_Name | 1-(2-hydroxyethoxymethyl)-5-methyl-6-(2-phenylethyl)pyrimidine-2,4-dione |
SMILES | c1ccc(cc1)CCc2c(c(=O)[nH]c(=O)n2COCCO)C |
Canonical_SMILES | OCCOCn1c(=O)[nH]c(=O)c(c1CCc1ccccc1)C |
InChI | 1/C16H20N2O4/c1-12-14(8-7-13-5-3-2-4-6-13)18(11-22-10-9-19)16(21)17-15(12)20/h2-6,19H,7-11H2,1H3,(H,17,20,21)/f/h17H |
InChI_3D | 1S/C16H20N2O4/c1-12-14(8-7-13-5-3-2-4-6-13)18(11-22-10-9-19)16(21)17-15(12)20/h2-6,19H,7-11H2,1H3,(H,17,20,21) |
AuxInfo | 1/1/N:11,1,2,3,4,5,12,13,14,15,16,7,6,8,9,10,17,18,21,19,20,22/E:(3,4)(5,6)/F:m/E:m/rA:42nCCCCCCCCCCCCCCCCNNOOOOHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;d7;s7;;s7;s6;s8s12;;s14;;s9s10;s8s10s16;d9;d10;s14;s15s16;s1;s2;s3;s4;s5;s11;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s21;/rC:-4.3464,3.4978,0;-3.4832,4.0028,0;-4.3464,2.4977,0;-2.6112,3.5027,0;-3.4744,1.9976,0;-2.6024,2.4976,0;;0,1.0051,0;.8674,-.4976,0;1.7348,1.0051,0;-.8653,-.5012,0;-1.7349,2.0001,0;-.8675,1.5026,0;.8674,5.5126,0;.8674,4.5126,0;.8674,2.5126,0;1.7348,0,0;.8674,1.5126,0;.8674,-1.4976,0;2.6023,1.5026,0;.8674,6.5126,0;.8674,3.5126,0;-4.7801,3.7465,0;-3.4854,4.5028,0;-4.779,2.2471,0;-2.1797,3.7552,0;-3.4744,1.4976,0;-1.1159,-.0685,0;-1.298,-.7518,0;-.6147,-.9339,0;-1.4862,2.4338,0;-1.9837,1.5664,0;-1.1162,1.0689,0;-.6187,1.9363,0;.3674,5.5126,0;1.3674,5.5126,0;1.3674,4.5126,0;.3674,4.5126,0;.3674,2.5126,0;1.3674,2.5126,0;2.1675,-.2506,0;.4344,6.7626,0; |
Duplicates | CHEMBL100255 |
mol2_Path | /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100250-0000100499/CHEMBL100255.mol2 |
pdbqt_Path | /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100250-0000100499/CHEMBL100255.pdbqt |
sdf_Path | /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100250-0000100499/CHEMBL100255.sdf |