CompChem-Database: details for selected entry

CHEMBL100392_p0 (413)

FormulaC19H19N
MW261.37
InChIKeyCCTGNVBNHKJUGD-UHFFFAOYNA-N
Entry_Date2023-09-01
Net_Charge0
Number_Atoms39
Number_Heavy_Atoms20
Number_Rings4
Number_Bonds42
Rotat_Bonds2
Unbranched_Chain0
Chiral_Centers0
ONatoms1
HB_Donor0
HB_Acceptor0
OpenEye_HB_Donors0
OpenEye_HB_Acceptors0
Lipinski_HB_Donors0
Lipinski_HB_Acceptors1
Lipinski_Violations0
XLogP30
XLogP4.21
logP4.358
PSA3.24
MR88.587
ABS0.55
Solubilitymoderately
AggregatorPass
PM7_Heat_of_Formation_kcal_per_mol70.82027
PM7_Total_Energy_ev-2775.36099
PM7_Electronic_Energy_ev-20383.20122
PM7_Dipole_Debye1.70504
PM7_Point_GroupC1
PM7_HOMO_Energy_ev-8.745
PM7_LUMO_Energy_ev-0.354
PM7_COSMO_Area_square_ang301.03
PM7_COSMO_Volue_cubic_ang335.27
PM7_Electron_Affinity_ev0.354
PM7_Ionization_Energy_ev8.745
PM7_Energy_Gap_ev8.391
PM7_Global_Hardness_ev4.1955
PM7_Global_Softness_ev0.23835061375283043
PM7_Chemical_Potential_ev-4.5495
PM7_Electronigativity_ev4.5495
PM7_Back_Donation_Energy_ev-1.048875
PM7_Electrophilicity_ev2.4666845727565248
OPENEYE_Name3-(4-phenylphenyl)-1-azabicyclo[2.2.2]oct-2-ene
SMILESc1ccc(cc1)c2ccc(cc2)C3=CN4CCC3CC4
Canonical_SMILESc1ccc(cc1)c1ccc(cc1)C1=CN2CC[C@H]1CC2
InChI1/C19H19N/c1-2-4-15(5-3-1)16-6-8-17(9-7-16)19-14-20-12-10-18(19)11-13-20/h1-9,14,18H,10-13H2
InChI_3D1S/C19H19N/c1-2-4-15(5-3-1)16-6-8-17(9-7-16)19-14-20-12-10-18(19)11-13-20/h1-9,14,18H,10-13H2
AuxInfo1/0/N:1,2,3,4,5,6,7,8,9,15,16,17,18,13,10,11,12,19,14,20/E:(2,3)(4,5)(6,7)(8,9)(10,11)(12,13)/rA:39nCCCCCCCCCCCCCCCCCCCNHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;;d6;s7;d4s5;s6d7s10;s8d9;;s12d13;;;s15;s16;s14s15s16;s13s17s18;s1;s2;s3;s4;s5;s6;s7;s8;s9;s13;s15;s15;s16;s16;s17;s17;s18;s18;s19;/rC:6.1384,-2.8573,0;5.3213,-3.4338,0;6.0534,-1.8609,0;4.41,-3.0096,0;5.1421,-1.4367,0;2.592,-2.1634,0;3.3242,-.5905,0;1.6807,-1.7392,0;2.4129,-.1663,0;4.3158,-2.0089,0;3.4092,-1.5869,0;1.5865,-.7385,0;.0282,1.4032,0;;-1.9631,.0354,0;.4589,.0354,0;-1.9631,1.4385,0;.4589,1.4385,0;-.7521,-.6591,0;-.7521,2.1473,0;6.5917,-3.0683,0;5.3659,-3.9318,0;6.4632,-1.5744,0;4.0014,-3.2979,0;5.0997,-.9385,0;2.6367,-2.6614,0;3.734,-.304,0;1.2722,-2.0275,0;2.3705,.3319,0;.4898,1.5954,0;-2.1332,-.4348,0;-2.4556,.1217,0;.9514,.1217,0;.629,-.4348,0;-2.4553,1.3507,0;-2.136,1.9077,0;.6318,1.9077,0;.9511,1.3507,0;-.7521,-1.1591,0;
DuplicatesCHEMBL100392_p0
mol2_Path/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100250-0000100499/CHEMBL100392_p0.mol2
pdbqt_Path/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100250-0000100499/CHEMBL100392_p0.pdbqt
sdf_Path/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100250-0000100499/CHEMBL100392_p0.sdf