CompChem-Database: details for selected entry

CHEMBL5199812 (2542804)

FormulaC19H27NO2
MW301.43
InChIKeyFPLODVNDMCPUIG-UYBDAZJANA-N
Entry_Date2023-10-01
Net_Charge0
Number_Atoms49
Number_Heavy_Atoms22
Number_Rings3
Number_Bonds51
Rotat_Bonds5
Unbranched_Chain2
Chiral_Centers0
ONatoms3
HB_Donor1
HB_Acceptor1
OpenEye_HB_Donors1
OpenEye_HB_Acceptors2
Lipinski_HB_Donors1
Lipinski_HB_Acceptors3
Lipinski_Violations0
XLogP30
XLogP3.95
logP4.2816
PSA38.33
MR89.3312
ABS0.55
Solubilityvery
AggregatorPass
PM7_Heat_of_Formation_kcal_per_mol-91.42762
PM7_Total_Energy_ev-3476.01832
PM7_Electronic_Energy_ev-26538.87146
PM7_Dipole_Debye4.12836
PM7_Point_GroupC1
PM7_HOMO_Energy_ev-9.541
PM7_LUMO_Energy_ev-0.327
PM7_COSMO_Area_square_ang345.23
PM7_COSMO_Volue_cubic_ang389.97
PM7_Electron_Affinity_ev0.327
PM7_Ionization_Energy_ev9.541
PM7_Energy_Gap_ev9.214
PM7_Global_Hardness_ev4.607
PM7_Global_Softness_ev0.21706099413935315
PM7_Chemical_Potential_ev-4.934
PM7_Electronigativity_ev4.934
PM7_Back_Donation_Energy_ev-1.15175
PM7_Electrophilicity_ev2.6421050575211633
OPENEYE_Name4-cyclohexyl-~{N}-(tetrahydropyran-4-ylmethyl)benzamide
SMILESc1cc(ccc1C(=O)NCC2CCOCC2)C3CCCCC3
Canonical_SMILESO=C(c1ccc(cc1)C1CCCCC1)NCC1CCOCC1
InChI1/C19H27NO2/c21-19(20-14-15-10-12-22-13-11-15)18-8-6-17(7-9-18)16-4-2-1-3-5-16/h6-9,15-16H,1-5,10-14H2,(H,20,21)/f/h20H
InChI_3D1S/C19H27NO2/c21-19(20-14-15-10-12-22-13-11-15)18-8-6-17(7-9-18)16-4-2-1-3-5-16/h6-9,15-16H,1-5,10-14H2,(H,20,21)
AuxInfo1/1/N:8,9,10,11,12,3,4,1,2,13,14,15,16,19,18,17,6,5,7,20,21,22/E:(2,3)(4,5)(6,7)(8,9)(10,11)(12,13)/F:m/E:m/rA:49nCCCCCCCCCCCCCCCCCCCNOOHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;s5;;s8;s8;s9;s10;;;s13;s14;s6s11s12;s13s14;s18;s7s19;d7;s15s16;s1;s2;s3;s4;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s18;s19;s19;s20;/rC:4.3771,-2.5267,0;3.047,-3.6407,0;5.0225,-3.2974,0;3.6924,-4.4113,0;3.3926,-2.7023,0;4.6834,-4.2436,0;2.7506,-1.9356,0;5.8011,-7.5957,0;4.9351,-7.0956,0;6.6701,-7.1007,0;4.938,-6.0904,0;6.673,-6.0955,0;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;5.807,-5.5853,0;;1.1236,-1.3417,0;1.7656,-2.1083,0;3.0935,-.9963,0;0,2.0104,0;4.5479,-2.0568,0;2.5544,-3.7263,0;5.5148,-3.2096,0;3.5195,-4.8805,0;6.121,-7.9799,0;5.479,-7.9781,0;4.7636,-7.5653,0;4.4428,-7.0078,0;7.1628,-7.0158,0;6.8388,-7.5714,0;4.4455,-6.1768,0;4.7665,-5.6208,0;6.8472,-5.6269,0;7.165,-6.1848,0;-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;6.1303,-5.2038,0;-.321,-.3833,0;1.5069,-1.0206,0;.7402,-1.6627,0;1.5942,-2.578,0;
DuplicatesCHEMBL5199812
mol2_Path/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199750-0005199999/CHEMBL5199812.mol2
pdbqt_Path/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199750-0005199999/CHEMBL5199812.pdbqt
sdf_Path/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199750-0005199999/CHEMBL5199812.sdf