CompChem-Database: details for selected entry

ChEBI2673 (753)

FormulaC11H18N2O3
MW226.27
InChIKeyVIROVYVQCGLCII-BAINRFMONA-N
Entry_Date2023-11-01
Net_Charge0
Number_Atoms34
Number_Heavy_Atoms16
Number_Rings1
Number_Bonds34
Rotat_Bonds4
Unbranched_Chain2
Chiral_Centers0
ONatoms5
HB_Donor2
HB_Acceptor3
OpenEye_HB_Donors2
OpenEye_HB_Acceptors3
Lipinski_HB_Donors2
Lipinski_HB_Acceptors5
Lipinski_Violations0
XLogP30
XLogP1.74
logP1.8426
PSA75.27
MR67.0394
ABS0.55
Solubilityvery
AggregatorPass
PM7_Heat_of_Formation_kcal_per_mol-158.17408
PM7_Total_Energy_ev-2854.33606
PM7_Electronic_Energy_ev-18861.55812
PM7_Dipole_Debye1.7105
PM7_Point_GroupC1
PM7_HOMO_Energy_ev-10.914
PM7_LUMO_Energy_ev-0.669
PM7_COSMO_Area_square_ang254.23
PM7_COSMO_Volue_cubic_ang284.24
PM7_Electron_Affinity_ev0.669
PM7_Ionization_Energy_ev10.914
PM7_Energy_Gap_ev10.245
PM7_Global_Hardness_ev5.1225
PM7_Global_Softness_ev0.19521717911176184
PM7_Chemical_Potential_ev-5.7915
PM7_Electronigativity_ev5.7915
PM7_Back_Donation_Energy_ev-1.280625
PM7_Electrophilicity_ev3.2739357979502195
OPENEYE_Name5-ethyl-5-isopentyl-hexahydropyrimidine-2,4,6-trione
SMILESC1(=O)C(C(=O)NC(=O)N1)(CC)CCC(C)C
Canonical_SMILESCCC1(CCC(C)C)C(=O)NC(=O)NC1=O
InChI1/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_3D1S/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)
AuxInfo1/1/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;
DuplicatesChEBI2673
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