CHEMBL5199850 (2542842) |
Formula | C16H21NO4 |
MW | 291.35 |
InChIKey | QHWVMNSLVXNFQK-HCKMINDGNA-N |
Entry_Date | 2023-10-01 |
Net_Charge | 0 |
Number_Atoms | 42 |
Number_Heavy_Atoms | 21 |
Number_Rings | 1 |
Number_Bonds | 42 |
Rotat_Bonds | 10 |
Unbranched_Chain | 5 |
Chiral_Centers | 0 |
ONatoms | 5 |
HB_Donor | 1 |
HB_Acceptor | 2 |
OpenEye_HB_Donors | 1 |
OpenEye_HB_Acceptors | 2 |
Lipinski_HB_Donors | 1 |
Lipinski_HB_Acceptors | 5 |
Lipinski_Violations | 0 |
XLogP3 | 0 |
XLogP | 3.9 |
logP | 3.254 |
PSA | 64.63 |
MR | 80.9607 |
ABS | 0.55 |
Solubility | moderately |
Aggregator | Pass |
PM7_Heat_of_Formation_kcal_per_mol | -110.75432 |
PM7_Total_Energy_ev | -3614.71265 |
PM7_Electronic_Energy_ev | -23104.9239 |
PM7_Dipole_Debye | 2.95581 |
PM7_Point_Group | C1 |
PM7_HOMO_Energy_ev | -9.098 |
PM7_LUMO_Energy_ev | -0.572 |
PM7_COSMO_Area_square_ang | 355.94 |
PM7_COSMO_Volue_cubic_ang | 364.94 |
PM7_Electron_Affinity_ev | 0.572 |
PM7_Ionization_Energy_ev | 9.098 |
PM7_Energy_Gap_ev | 8.526 |
PM7_Global_Hardness_ev | 4.263 |
PM7_Global_Softness_ev | 0.23457658925639222 |
PM7_Chemical_Potential_ev | -4.835 |
PM7_Electronigativity_ev | 4.835 |
PM7_Back_Donation_Energy_ev | -1.06575 |
PM7_Electrophilicity_ev | 2.7418748533896316 |
OPENEYE_Name | [[(~{E})-3-(4-methoxyphenyl)prop-2-enoyl]amino] hexanoate |
SMILES | c1cc(ccc1C=CC(=O)NOC(=O)CCCCC)OC |
Canonical_SMILES | CCCCCC(=O)ONC(=O)/C=C/c1ccc(cc1)OC |
InChI | 1/C16H21NO4/c1-3-4-5-6-16(19)21-17-15(18)12-9-13-7-10-14(20-2)11-8-13/h7-12H,3-6H2,1-2H3,(H,17,18)/f/h17H |
InChI_3D | 1S/C16H21NO4/c1-3-4-5-6-16(19)21-17-15(18)12-9-13-7-10-14(20-2)11-8-13/h7-12H,3-6H2,1-2H3,(H,17,18)/b12-9+ |
AuxInfo | 1/1/N:11,12,14,16,15,13,1,2,7,3,4,8,5,6,9,10,17,18,19,20,21/E:(7,8)(10,11)/F:m/E:m/rA:42nCCCCCCCCCCCCCCCCNOOOOHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;s5;w7;s8;;;;s10;s11;s13;s14s15;s9;d9;d10;s6s12;s10s17;s1;s2;s3;s4;s7;s8;s11;s11;s11;s12;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;/rC:-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;0,2.0104,0;0,-1,0;.866,-1.5,0;.866,-2.5,0;2.5981,-4.5,0;2.5981,-9.5,0;-.866,3.5104,0;2.5981,-5.5,0;2.5981,-8.5,0;2.5981,-6.5,0;2.5981,-7.5,0;1.7321,-3,0;0,-3,0;3.4641,-4,0;0,3.0104,0;1.7321,-4,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;-.433,-1.25,0;1.299,-1.25,0;3.0981,-9.5,0;2.0981,-9.5,0;2.5981,-10,0;-1.116,3.0774,0;-.616,3.9434,0;-1.299,3.7604,0;3.0981,-5.5,0;2.0981,-5.5,0;2.0981,-8.5,0;3.0981,-8.5,0;3.0981,-6.5,0;2.0981,-6.5,0;2.0981,-7.5,0;3.0981,-7.5,0;2.1651,-2.75,0; |
Duplicates | CHEMBL5199850 |
mol2_Path | /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199750-0005199999/CHEMBL5199850.mol2 |
pdbqt_Path | /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199750-0005199999/CHEMBL5199850.pdbqt |
sdf_Path | /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199750-0005199999/CHEMBL5199850.sdf |