ChEBI2673 (753) |
Formula | C11H18N2O3 |
MW | 226.27 |
InChIKey | VIROVYVQCGLCII-BAINRFMONA-N |
Entry_Date | 2023-11-01 |
Net_Charge | 0 |
Number_Atoms | 34 |
Number_Heavy_Atoms | 16 |
Number_Rings | 1 |
Number_Bonds | 34 |
Rotat_Bonds | 4 |
Unbranched_Chain | 2 |
Chiral_Centers | 0 |
ONatoms | 5 |
HB_Donor | 2 |
HB_Acceptor | 3 |
OpenEye_HB_Donors | 2 |
OpenEye_HB_Acceptors | 3 |
Lipinski_HB_Donors | 2 |
Lipinski_HB_Acceptors | 5 |
Lipinski_Violations | 0 |
XLogP3 | 0 |
XLogP | 1.74 |
logP | 1.8426 |
PSA | 75.27 |
MR | 67.0394 |
ABS | 0.55 |
Solubility | very |
Aggregator | Pass |
PM7_Heat_of_Formation_kcal_per_mol | -158.17408 |
PM7_Total_Energy_ev | -2854.33606 |
PM7_Electronic_Energy_ev | -18861.55812 |
PM7_Dipole_Debye | 1.7105 |
PM7_Point_Group | C1 |
PM7_HOMO_Energy_ev | -10.914 |
PM7_LUMO_Energy_ev | -0.669 |
PM7_COSMO_Area_square_ang | 254.23 |
PM7_COSMO_Volue_cubic_ang | 284.24 |
PM7_Electron_Affinity_ev | 0.669 |
PM7_Ionization_Energy_ev | 10.914 |
PM7_Energy_Gap_ev | 10.245 |
PM7_Global_Hardness_ev | 5.1225 |
PM7_Global_Softness_ev | 0.19521717911176184 |
PM7_Chemical_Potential_ev | -5.7915 |
PM7_Electronigativity_ev | 5.7915 |
PM7_Back_Donation_Energy_ev | -1.280625 |
PM7_Electrophilicity_ev | 3.2739357979502195 |
OPENEYE_Name | 5-ethyl-5-isopentyl-hexahydropyrimidine-2,4,6-trione |
SMILES | C1(=O)C(C(=O)NC(=O)N1)(CC)CCC(C)C |
Canonical_SMILES | CCC1(CCC(C)C)C(=O)NC(=O)NC1=O |
InChI | 1/C11H18N2O3/c1-4-11(6-5-7(2)3)8(14)12-10(16)13-9(11)15/h7H,4-6H2,1-3H3,(H2,12,13,14,15,16)/f/h12-13H |
InChI_3D | 1S/C11H18N2O3/c1-4-11(6-5-7(2)3)8(14)12-10(16)13-9(11)15/h7H,4-6H2,1-3H3,(H2,12,13,14,15,16) |
AuxInfo | 1/1/N:5,6,7,8,10,9,11,1,2,3,4,12,13,14,15,16/E:(2,3)(8,9)(12,13)(14,15)/F:m/E:m/rA:34nCCCCCCCCCCCNNOOOHHHHHHHHHHHHHHHHHH/rB:;;s1s2;;;;s4s5;s4;s9;s6s7s10;s1s3;s2s3;d1;d2;d3;s5;s5;s5;s6;s6;s6;s7;s7;s7;s8;s8;s9;s9;s10;s10;s11;s12;s13;/rC:0,1.0051,0;.8674,-.4976,0;1.7348,1.0051,0;;-.9358,-2.5859,0;-3.8664,-.3372,0;-4.6786,.8205,0;-.5955,-1.6456,0;-1.7237,.3023,0;-2.7087,.475,0;-3.6936,.6478,0;.8674,1.5126,0;1.7348,0,0;-.8675,1.5026,0;.8674,-1.4976,0;2.6023,1.5026,0;-.4656,-2.756,0;-1.4059,-2.4157,0;-1.1059,-3.056,0;-4.3589,-.2508,0;-3.3739,-.4236,0;-3.9527,-.8297,0;-4.765,.328,0;-4.5922,1.313,0;-5.1711,.9069,0;-.1253,-1.8157,0;-1.0657,-1.4754,0;-1.8101,-.1902,0;-1.6373,.7948,0;-2.795,-.0174,0;-2.6223,.9675,0;-3.6073,1.1403,0;.8674,2.0126,0;2.1675,-.2506,0; |
Duplicates | ChEBI2673 |
mol2_Path | /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000002500-0000002749/ChEBI2673.mol2 |
pdbqt_Path | /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000002500-0000002749/ChEBI2673.pdbqt |
sdf_Path | /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000002500-0000002749/ChEBI2673.sdf |