CompChem-Database: details for selected entry

ChEBI195075 (108270)

FormulaC12H15NO2
MW205.26
InChIKeyFLQRORYAJSTYLT-YHMJCDSINA-N
Entry_Date2023-11-01
Net_Charge0
Number_Atoms30
Number_Heavy_Atoms15
Number_Rings2
Number_Bonds31
Rotat_Bonds3
Unbranched_Chain1
Chiral_Centers0
ONatoms3
HB_Donor1
HB_Acceptor2
OpenEye_HB_Donors1
OpenEye_HB_Acceptors1
Lipinski_HB_Donors1
Lipinski_HB_Acceptors3
Lipinski_Violations0
XLogP30
XLogP1.99
logP2.4401
PSA40.54
MR62.8503
ABS0.55
Solubilityvery
AggregatorPass
PM7_Heat_of_Formation_kcal_per_mol-65.58768
PM7_Total_Energy_ev-2453.3921
PM7_Electronic_Energy_ev-15019.92302
PM7_Dipole_Debye3.37262
PM7_Point_GroupC1
PM7_HOMO_Energy_ev-8.223
PM7_LUMO_Energy_ev-0.508
PM7_COSMO_Area_square_ang238.08
PM7_COSMO_Volue_cubic_ang254.51
PM7_Electron_Affinity_ev0.508
PM7_Ionization_Energy_ev8.223
PM7_Energy_Gap_ev7.715
PM7_Global_Hardness_ev3.8575
PM7_Global_Softness_ev0.2592352559948153
PM7_Chemical_Potential_ev-4.3655
PM7_Electronigativity_ev4.3655
PM7_Back_Donation_Energy_ev-0.964375
PM7_Electrophilicity_ev2.470199643551523
OPENEYE_Name3-(1-piperidyl)benzoic acid
SMILESc1cc(cc(c1)N2CCCCC2)C(=O)O
Canonical_SMILESOC(=O)c1cccc(c1)N1CCCCC1
InChI1/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_3D1S/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)
AuxInfo1/1/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;
DuplicatesChEBI195075
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