CHEMBL5199739 (2542734) |
Formula | C17H22N2O3 |
MW | 302.37 |
InChIKey | PMTOJDUAFPHTAI-UHFFFAOYNA-N |
Entry_Date | 2023-10-01 |
Net_Charge | 0 |
Number_Atoms | 44 |
Number_Heavy_Atoms | 22 |
Number_Rings | 3 |
Number_Bonds | 46 |
Rotat_Bonds | 5 |
Unbranched_Chain | 5 |
Chiral_Centers | 0 |
ONatoms | 5 |
HB_Donor | 1 |
HB_Acceptor | 3 |
OpenEye_HB_Donors | 1 |
OpenEye_HB_Acceptors | 3 |
Lipinski_HB_Donors | 1 |
Lipinski_HB_Acceptors | 5 |
Lipinski_Violations | 0 |
XLogP3 | 0 |
XLogP | 1.9 |
logP | 1.617 |
PSA | 64.23 |
MR | 87.7308 |
ABS | 0.55 |
Solubility | soluble |
Aggregator | Pass |
PM7_Heat_of_Formation_kcal_per_mol | -110.65324 |
PM7_Total_Energy_ev | -3644.01137 |
PM7_Electronic_Energy_ev | -28339.52504 |
PM7_Dipole_Debye | 7.7273 |
PM7_Point_Group | C1 |
PM7_HOMO_Energy_ev | -8.56 |
PM7_LUMO_Energy_ev | -0.533 |
PM7_COSMO_Area_square_ang | 317.35 |
PM7_COSMO_Volue_cubic_ang | 368.36 |
PM7_Electron_Affinity_ev | 0.533 |
PM7_Ionization_Energy_ev | 8.56 |
PM7_Energy_Gap_ev | 8.027 |
PM7_Global_Hardness_ev | 4.0135 |
PM7_Global_Softness_ev | 0.24915908807773762 |
PM7_Chemical_Potential_ev | -4.5465 |
PM7_Electronigativity_ev | 4.5465 |
PM7_Back_Donation_Energy_ev | -1.003375 |
PM7_Electrophilicity_ev | 2.575141678086458 |
OPENEYE_Name | 4-(4-hydroxybutyl)-10,10-dimethyl-1,4-diazatricyclo[7.3.1.0^{5,13}]trideca-5,7,9(13)-triene-2,3-dione |
SMILES | c1cc2c3c(c1)n(c(=O)c(=O)n3CCC2(C)C)CCCCO |
Canonical_SMILES | OCCCCn1c(=O)c(=O)n2c3c1cccc3C(CC2)(C)C |
InChI | 1/C17H22N2O3/c1-17(2)8-10-19-14-12(17)6-5-7-13(14)18(9-3-4-11-20)15(21)16(19)22/h5-7,20H,3-4,8-11H2,1-2H3 |
InChI_3D | 1S/C17H22N2O3/c1-17(2)8-10-19-14-12(17)6-5-7-13(14)18(9-3-4-11-20)15(21)16(19)22/h5-7,20H,3-4,8-11H2,1-2H3 |
AuxInfo | 1/0/N:12,13,14,15,1,2,3,9,16,10,17,4,5,6,8,7,11,19,18,22,21,20/E:(1,2)/rA:44nCCCCCCCCCCCCCCCCCNNOOOHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;s7;;s9;s4s9;s11;s11;;s14;s14;s15;s6s7s10;s5s8s16;d7;d8;s17;s1;s2;s3;s9;s9;s10;s10;s12;s12;s12;s13;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s22;/rC:;0,1.0089,0;.8707,-.4993,0;.8707,1.5185,0;1.7371,0,0;1.7393,1.0052,0;3.4848,1.0014,0;3.4805,-.0074,0;1.7576,3.0193,0;2.6262,2.5061,0;.8761,2.5245,0;-.11,2.3584,0;.2938,4.1748,0;2.5927,-2.5053,0;2.587,-3.5053,0;2.5983,-1.5053,0;2.5814,-4.5052,0;2.6132,1.498,0;2.6039,-.5053,0;4.3505,1.502,0;4.3437,-.5123,0;2.5758,-5.5052,0;-.4326,-.2506,0;-.4338,1.2576,0;.8712,-.9993,0;1.4406,3.406,0;2.0831,3.3988,0;2.8024,2.974,0;3.1175,2.4134,0;-.0269,1.8653,0;-.1931,2.8514,0;-.6031,2.2753,0;-.1777,4.0084,0;.7653,4.3412,0;.1274,4.6463,0;2.0927,-2.5025,0;3.0927,-2.5081,0;3.087,-3.5081,0;2.0871,-3.5024,0;2.0983,-1.5025,0;3.0983,-1.5081,0;3.0814,-4.508,0;2.0814,-4.5024,0;3.0074,-5.7576,0; |
Duplicates | CHEMBL5199739 |
mol2_Path | /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199500-0005199749/CHEMBL5199739.mol2 |
pdbqt_Path | /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199500-0005199749/CHEMBL5199739.pdbqt |
sdf_Path | /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199500-0005199749/CHEMBL5199739.sdf |