CompChem-Database: details for selected entry

CHEMBL100125_p0 (131)

FormulaC21H25BrN2O
MW401.35
InChIKeyKSWJWAMENMYHDH-MPIMZMORNA-N
Entry_Date2023-09-01
Net_Charge0
Number_Atoms50
Number_Heavy_Atoms25
Number_Rings3
Number_Bonds52
Rotat_Bonds7
Unbranched_Chain3
Chiral_Centers0
ONatoms3
HB_Donor1
HB_Acceptor1
OpenEye_HB_Donors1
OpenEye_HB_Acceptors2
Lipinski_HB_Donors1
Lipinski_HB_Acceptors3
Lipinski_Violations0
XLogP30
XLogP4.59
logP4.4624
PSA32.34
MR109.971
ABS0.55
Solubilitysoluble
AggregatorPass
PM7_Heat_of_Formation_kcal_per_mol3.50575
PM7_Total_Energy_ev-3806.89361
PM7_Electronic_Energy_ev-29942.26305
PM7_Dipole_Debye3.78533
PM7_Point_GroupC1
PM7_HOMO_Energy_ev-8.711
PM7_LUMO_Energy_ev-0.602
PM7_COSMO_Area_square_ang396.8
PM7_COSMO_Volue_cubic_ang457.74
PM7_Electron_Affinity_ev0.602
PM7_Ionization_Energy_ev8.711
PM7_Energy_Gap_ev8.109
PM7_Global_Hardness_ev4.0545
PM7_Global_Softness_ev0.24663953631767171
PM7_Chemical_Potential_ev-4.6565
PM7_Electronigativity_ev4.6565
PM7_Back_Donation_Energy_ev-1.013625
PM7_Electrophilicity_ev2.6739415772598347
OPENEYE_Name~{N}-[2-(4-benzyl-1-piperidyl)ethyl]-2-bromo-benzamide
SMILESc1ccc(cc1)CC2CCN(CC2)CCNC(=O)c3ccccc3Br
Canonical_SMILESO=C(c1ccccc1Br)NCCN1CCC(CC1)Cc1ccccc1
InChI1/C21H25BrN2O/c22-20-9-5-4-8-19(20)21(25)23-12-15-24-13-10-18(11-14-24)16-17-6-2-1-3-7-17/h1-9,18H,10-16H2,(H,23,25)/f/h23H
InChI_3D1S/C21H25BrN2O/c22-20-9-5-4-8-19(20)21(25)23-12-15-24-13-10-18(11-14-24)16-17-6-2-1-3-7-17/h1-9,18H,10-16H2,(H,23,25)
AuxInfo1/1/N:1,3,4,2,5,7,8,6,9,14,15,21,16,17,20,19,11,18,10,12,13,25,23,22,24/E:(2,3)(6,7)(10,11)(13,14)/F:m/E:m/rA:50nCCCCCCCCCCCCCCCCCCCCCNNOBrHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s1;d2;s2;s3;d4;s5;d6;d7s8;d9s10;s10;;;s14;s15;s14s15;s11s18;;s20;s16s17s20;s13s21;d13;s12;s1;s2;s3;s4;s5;s6;s7;s8;s9;s14;s14;s15;s15;s16;s16;s17;s17;s18;s19;s19;s20;s20;s21;s21;s23;/rC:3.0564,-3.6496,0;-1.7381,8.0105,0;2.0719,-3.8252,0;3.4021,-2.7112,0;-.875,8.5155,0;-1.738,7.0104,0;1.4265,-3.0545,0;2.7567,-1.9406,0;-.003,8.0155,0;-.866,6.5104,0;1.7656,-2.1083,0;.0059,7.0104,0;-.866,5.5104,0;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;1.1236,-1.3417,0;0,3.0104,0;0,4.0104,0;0,2.0104,0;0,5.0104,0;-1.7321,5.0104,0;.8734,6.513,0;3.3774,-4.033,0;-2.1718,8.2592,0;1.9011,-4.2951,0;3.8947,-2.6256,0;-.8772,9.0155,0;-2.1707,6.7598,0;.9343,-3.1423,0;2.9295,-1.4714,0;.4286,8.2681,0;-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;-.321,-.3833,0;.7402,-1.6627,0;1.5069,-1.0206,0;.5,3.0104,0;-.5,3.0104,0;-.5,4.0104,0;.5,4.0104,0;.433,5.2604,0;
DuplicatesCHEMBL100125_p0
mol2_Path/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100000-0000100249/CHEMBL100125_p0.mol2
pdbqt_Path/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100000-0000100249/CHEMBL100125_p0.pdbqt
sdf_Path/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100000-0000100249/CHEMBL100125_p0.sdf