CompChem-Database: details for selected entry

CHEMBL100461_p7 (483)

FormulaC15H18NO2
MW244.31
InChIKeyJADOYZZQMNOBML-HNNFAGLJNA-O
Entry_Date2023-09-01
Net_Charge1
Number_Atoms36
Number_Heavy_Atoms18
Number_Rings2
Number_Bonds37
Rotat_Bonds7
Unbranched_Chain5
Chiral_Centers0
ONatoms3
HB_Donor2
HB_Acceptor1
OpenEye_HB_Donors3
OpenEye_HB_Acceptors0
Lipinski_HB_Donors2
Lipinski_HB_Acceptors3
Lipinski_Violations0
XLogP30
XLogP2.24
logP1.5346
PSA46.07
MR73.1174
ABS0.55
Solubilityvery
AggregatorPass
PM7_Heat_of_Formation_kcal_per_mol117.8882
PM7_Total_Energy_ev-2854.71098
PM7_Electronic_Energy_ev-17997.76445
PM7_Dipole_Debye10.09625
PM7_Point_GroupCs
PM7_HOMO_Energy_ev-11.201
PM7_LUMO_Energy_ev-4.286
PM7_COSMO_Area_square_ang299.3
PM7_COSMO_Volue_cubic_ang310.04
PM7_Electron_Affinity_ev4.286
PM7_Ionization_Energy_ev11.201
PM7_Energy_Gap_ev6.915
PM7_Global_Hardness_ev3.4575
PM7_Global_Softness_ev0.28922631959508316
PM7_Chemical_Potential_ev-7.7435
PM7_Electronigativity_ev7.7435
PM7_Back_Donation_Energy_ev-0.864375
PM7_Electrophilicity_ev8.67126424439624
OPENEYE_Namebenzyl-[2-(4-hydroxyphenoxy)ethyl]ammonium
SMILESc1ccc(cc1)C[NH2+]CCOc2ccc(cc2)O
Canonical_SMILESOc1ccc(cc1)OCC[NH2+]Cc1ccccc1
InChI1/C15H17NO2/c17-14-6-8-15(9-7-14)18-11-10-16-12-13-4-2-1-3-5-13/h1-9,16-17H,10-12H2/p+1/fC15H18NO2/h16H/q+1
InChI_3D1S/C15H17NO2/c17-14-6-8-15(9-7-14)18-11-10-16-12-13-4-2-1-3-5-13/h1-9,16-17H,10-12H2/p+1
AuxInfo1/1/N:1,2,3,4,5,6,7,8,9,14,15,13,10,11,12,16,17,18/E:(2,3)(4,5)(6,7)(8,9)/F:m/E:m/rA:36nCCCCCCCCCCCCCCCN+OOHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;;d6;s7;d4s5;s6d7;s8d9;s10;;s14;s13s14;s11;s12s15;s1;s2;s3;s4;s5;s6;s7;s8;s9;s13;s13;s14;s14;s15;s15;s16;s17;s16;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;2.61,7.5156,0;1.7425,9.0181,0;1.7395,7.013,0;.872,8.5155,0;0,2.0104,0;2.6071,8.5156,0;.866,7.5104,0;0,3.0104,0;0,5.0104,0;0,6.0104,0;0,4.0104,0;3.4731,9.0156,0;0,7.0104,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;3.0434,7.2662,0;1.7432,9.5181,0;1.7409,6.513,0;.4397,8.7668,0;-.5,3.0104,0;.5,3.0104,0;.5,5.0104,0;-.5,5.0104,0;-.5,6.0104,0;.5,6.0104,0;-.5,4.0104,0;3.4731,9.5156,0;.5,4.0104,0;
DuplicatesCHEMBL100461_p7
mol2_Path/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100250-0000100499/CHEMBL100461_p7.mol2
pdbqt_Path/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100250-0000100499/CHEMBL100461_p7.pdbqt
sdf_Path/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100250-0000100499/CHEMBL100461_p7.sdf