ChEBI195075 (108270) |
Formula | C12H15NO2 |
MW | 205.26 |
InChIKey | FLQRORYAJSTYLT-YHMJCDSINA-N |
Entry_Date | 2023-11-01 |
Net_Charge | 0 |
Number_Atoms | 30 |
Number_Heavy_Atoms | 15 |
Number_Rings | 2 |
Number_Bonds | 31 |
Rotat_Bonds | 3 |
Unbranched_Chain | 1 |
Chiral_Centers | 0 |
ONatoms | 3 |
HB_Donor | 1 |
HB_Acceptor | 2 |
OpenEye_HB_Donors | 1 |
OpenEye_HB_Acceptors | 1 |
Lipinski_HB_Donors | 1 |
Lipinski_HB_Acceptors | 3 |
Lipinski_Violations | 0 |
XLogP3 | 0 |
XLogP | 1.99 |
logP | 2.4401 |
PSA | 40.54 |
MR | 62.8503 |
ABS | 0.55 |
Solubility | very |
Aggregator | Pass |
PM7_Heat_of_Formation_kcal_per_mol | -65.58768 |
PM7_Total_Energy_ev | -2453.3921 |
PM7_Electronic_Energy_ev | -15019.92302 |
PM7_Dipole_Debye | 3.37262 |
PM7_Point_Group | C1 |
PM7_HOMO_Energy_ev | -8.223 |
PM7_LUMO_Energy_ev | -0.508 |
PM7_COSMO_Area_square_ang | 238.08 |
PM7_COSMO_Volue_cubic_ang | 254.51 |
PM7_Electron_Affinity_ev | 0.508 |
PM7_Ionization_Energy_ev | 8.223 |
PM7_Energy_Gap_ev | 7.715 |
PM7_Global_Hardness_ev | 3.8575 |
PM7_Global_Softness_ev | 0.2592352559948153 |
PM7_Chemical_Potential_ev | -4.3655 |
PM7_Electronigativity_ev | 4.3655 |
PM7_Back_Donation_Energy_ev | -0.964375 |
PM7_Electrophilicity_ev | 2.470199643551523 |
OPENEYE_Name | 3-(1-piperidyl)benzoic acid |
SMILES | c1cc(cc(c1)N2CCCCC2)C(=O)O |
Canonical_SMILES | OC(=O)c1cccc(c1)N1CCCCC1 |
InChI | 1/C12H15NO2/c14-12(15)10-5-4-6-11(9-10)13-7-2-1-3-8-13/h4-6,9H,1-3,7-8H2,(H,14,15)/f/h14H |
InChI_3D | 1S/C12H15NO2/c14-12(15)10-5-4-6-11(9-10)13-7-2-1-3-8-13/h4-6,9H,1-3,7-8H2,(H,14,15) |
AuxInfo | 1/1/N:8,9,10,1,2,3,11,12,4,5,6,7,13,14,15/E:(2,3)(7,8)(14,15)/F:8,9,10,1,2,3,11,12,4,5,6,7,13,15,14/E:(2,3)(7,8)/rA:30nCCCCCCCCCCCCNOOHHHHHHHHHHHHHHH/rB:d1;s1;;s2d4;d3s4;s5;;s8;s8;s9;s10;s6s11s12;d7;s7;s1;s2;s3;s4;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s15;/rC:.8675,4.5233,0;0,5.0208,0;.8675,3.5181,0;-.8675,3.5181,0;-.8675,4.5233,0;0,3.0104,0;-1.7328,5.0246,0;;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;-1.7313,6.0246,0;-2.5995,4.5258,0;1.3001,4.7739,0;0,5.5208,0;1.3012,3.2694,0;-1.3012,3.2694,0;.321,-.3833,0;-.321,-.3833,0;-1.0376,.0273,0;-1.36,.5838,0;1.36,.5838,0;1.0376,.0273,0;-1.3597,1.4149,0;-1.0404,1.9719,0;1.0404,1.9719,0;1.3597,1.4149,0;-3.0322,4.7764,0; |
Duplicates | ChEBI195075 |
mol2_Path | /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000195000-0000195249/ChEBI195075.mol2 |
pdbqt_Path | /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000195000-0000195249/ChEBI195075.pdbqt |
sdf_Path | /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000195000-0000195249/ChEBI195075.sdf |