CHEMBL100085_m2_p0 (87) |
Formula | C11H17NO4 |
MW | 227.26 |
InChIKey | KTTYCCHHKLNNMY-UHFFFAOYNA-N |
Entry_Date | 2023-09-01 |
Net_Charge | 0 |
Number_Atoms | 33 |
Number_Heavy_Atoms | 16 |
Number_Rings | 1 |
Number_Bonds | 33 |
Rotat_Bonds | 7 |
Unbranched_Chain | 3 |
Chiral_Centers | 0 |
ONatoms | 5 |
HB_Donor | 1 |
HB_Acceptor | 2 |
OpenEye_HB_Donors | 1 |
OpenEye_HB_Acceptors | 3 |
Lipinski_HB_Donors | 1 |
Lipinski_HB_Acceptors | 5 |
Lipinski_Violations | 0 |
XLogP3 | 0 |
XLogP | 0.74 |
logP | 1.0789 |
PSA | 64.63 |
MR | 61.6897 |
ABS | 0.55 |
Solubility | soluble |
Aggregator | Pass |
PM7_Heat_of_Formation_kcal_per_mol | -161.64022 |
PM7_Total_Energy_ev | -2948.12522 |
PM7_Electronic_Energy_ev | -18383.65629 |
PM7_Dipole_Debye | 1.97296 |
PM7_Point_Group | C1 |
PM7_HOMO_Energy_ev | -9.296 |
PM7_LUMO_Energy_ev | -0.152 |
PM7_COSMO_Area_square_ang | 256.74 |
PM7_COSMO_Volue_cubic_ang | 280.44 |
PM7_Electron_Affinity_ev | 0.152 |
PM7_Ionization_Energy_ev | 9.296 |
PM7_Energy_Gap_ev | 9.144 |
PM7_Global_Hardness_ev | 4.572 |
PM7_Global_Softness_ev | 0.21872265966754156 |
PM7_Chemical_Potential_ev | -4.724 |
PM7_Electronigativity_ev | 4.724 |
PM7_Back_Donation_Energy_ev | -1.143 |
PM7_Electrophilicity_ev | 2.4405266841644795 |
OPENEYE_Name | butanoyloxymethyl 1,2,3,6-tetrahydropyridine-4-carboxylate |
SMILES | C1=C(CCNC1)C(=O)OCOC(=O)CCC |
Canonical_SMILES | CCCC(=O)OCOC(=O)C1=CCNCC1 |
InChI | 1/C11H17NO4/c1-2-3-10(13)15-8-16-11(14)9-4-6-12-7-5-9/h4,12H,2-3,5-8H2,1H3 |
InChI_3D | 1S/C11H17NO4/c1-2-3-10(13)15-8-16-11(14)9-4-6-12-7-5-9/h4,12H,2-3,5-8H2,1H3 |
AuxInfo | 1/0/N:8,10,9,1,6,5,7,11,2,4,3,12,14,13,16,15/rA:33nCCCCCCCCCCCNOOOOHHHHHHHHHHHHHHHHH/rB:d1;s2;;s1;s2;s6;;s4;s8s9;;s5s7;d3;d4;s3s11;s4s11;s1;s5;s5;s6;s6;s7;s7;s8;s8;s8;s9;s9;s10;s10;s11;s11;s12;/rC:-.8675,.4975,0;;0,-1,0;1.7321,-4,0;-.8675,1.5027,0;.8675,.4975,0;.8675,1.5027,0;1.7321,-7,0;1.7321,-5,0;1.7321,-6,0;.866,-2.5,0;0,2.0104,0;-.866,-1.5,0;2.5981,-3.5,0;.866,-1.5,0;.866,-3.5,0;-1.3001,.2469,0;-1.3597,1.4149,0;-1.0404,1.9719,0;1.36,.5838,0;1.0376,.0273,0;1.0404,1.9719,0;1.3597,1.4149,0;1.2321,-7,0;2.2321,-7,0;1.7321,-7.5,0;1.2321,-5,0;2.2321,-5,0;2.2321,-6,0;1.2321,-6,0;1.366,-2.5,0;.366,-2.5,0;0,2.5104,0; |
Duplicates | CHEMBL100085_m2_p0;CHEMBL1179795_p0 |
mol2_Path | /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100000-0000100249/CHEMBL100085_m2_p0.mol2 |
pdbqt_Path | /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100000-0000100249/CHEMBL100085_m2_p0.pdbqt |
sdf_Path | /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100000-0000100249/CHEMBL100085_m2_p0.sdf |