CHEMBL100328_p7 (350) |
Formula | C20H24ClN2O2 |
MW | 359.87 |
InChIKey | ZTZRMSKDAFXVMN-DVTAXFJKNA-O |
Entry_Date | 2023-09-01 |
Net_Charge | 1 |
Number_Atoms | 49 |
Number_Heavy_Atoms | 25 |
Number_Rings | 3 |
Number_Bonds | 51 |
Rotat_Bonds | 5 |
Unbranched_Chain | 2 |
Chiral_Centers | 0 |
ONatoms | 4 |
HB_Donor | 2 |
HB_Acceptor | 1 |
OpenEye_HB_Donors | 2 |
OpenEye_HB_Acceptors | 1 |
Lipinski_HB_Donors | 2 |
Lipinski_HB_Acceptors | 4 |
Lipinski_Violations | 0 |
XLogP3 | 0 |
XLogP | 3.86 |
logP | 4.3763 |
PSA | 42.77 |
MR | 107.137 |
ABS | 0.55 |
Solubility | moderately |
Aggregator | Pass |
PM7_Heat_of_Formation_kcal_per_mol | 89.95163 |
PM7_Total_Energy_ev | -4004.12925 |
PM7_Electronic_Energy_ev | -32419.52378 |
PM7_Dipole_Debye | 23.74894 |
PM7_Point_Group | C1 |
PM7_HOMO_Energy_ev | -11.571 |
PM7_LUMO_Energy_ev | -3.794 |
PM7_COSMO_Area_square_ang | 375.11 |
PM7_COSMO_Volue_cubic_ang | 431.21 |
PM7_Electron_Affinity_ev | 3.794 |
PM7_Ionization_Energy_ev | 11.571 |
PM7_Energy_Gap_ev | 7.777 |
PM7_Global_Hardness_ev | 3.8885 |
PM7_Global_Softness_ev | 0.25716857400025717 |
PM7_Chemical_Potential_ev | -7.6825 |
PM7_Electronigativity_ev | 7.6825 |
PM7_Back_Donation_Energy_ev | -0.972125 |
PM7_Electrophilicity_ev | 7.589148289828983 |
OPENEYE_Name | 5-chloro-4-ethyl-2-methoxy-~{N}-[(2~{R})-2-methyl-1,2,3,4-tetrahydroisoquinolin-2-ium-5-yl]benzamide |
SMILES | c1cc2c(c(c1)NC(=O)c3cc(c(cc3OC)CC)Cl)CC[NH+](C2)C |
Canonical_SMILES | COc1cc(CC)c(cc1C(=O)Nc1cccc2c1CC[N@H+](C2)C)Cl |
InChI | 1/C20H23ClN2O2/c1-4-13-10-19(25-3)16(11-17(13)21)20(24)22-18-7-5-6-14-12-23(2)9-8-15(14)18/h5-7,10-11H,4,8-9,12H2,1-3H3,(H,22,24)/p+1/fC20H24ClN2O2/h22-23H/q+1 |
InChI_3D | 1S/C20H23ClN2O2/c1-4-13-10-19(25-3)16(11-17(13)21)20(24)22-18-7-5-6-14-12-23(2)9-8-15(14)18/h5-7,10-11H,4,8-9,12H2,1-3H3,(H,22,24)/p+1 |
AuxInfo | 1/1/N:17,18,19,20,1,2,3,14,16,5,4,15,9,7,8,6,12,10,11,13,25,22,21,23,24/F:m/rA:49cCCCCCCCCCCCCCCCCCCCCN+NOOClHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;d4;s2;d7;s5;d3s8;d5s6;s4d9;s6;s8;s7;s14;;;;s9s17;s15s16s18;s10s13;d13;s11s19;s12;s1;s2;s3;s4;s5;s14;s14;s15;s15;s16;s16;s17;s17;s17;s18;s18;s18;s19;s19;s19;s20;s20;s22;s21;/rC:0,1.0089,0;.8707,1.5185,0;;-.8619,-3.505,0;.8786,-4.5006,0;.0073,-3.0002,0;1.7414,1.0089,0;1.7371,0,0;.0094,-5.0054,0;.8707,-.4993,0;.8732,-3.5006,0;-.8653,-4.5102,0;.0063,-2.0002,0;2.6039,-.5053,0;2.6125,1.5125,0;3.4805,-.0073,0;.0203,-7.0053,0;4.0927,2.6424,0;2.6053,-3.4962,0;.0148,-6.0054,0;3.4848,1.0014,0;.8718,-1.4993,0;-.8603,-1.5012,0;1.738,-2.9984,0;-1.7301,-5.0123,0;-.4338,1.2576,0;.8707,2.0185,0;-.4326,-.2506,0;-1.2948,-3.2548,0;1.3126,-4.7489,0;2.923,-.8903,0;2.2806,-.8867,0;2.2918,1.8961,0;2.9355,1.8942,0;3.9733,.077,0;3.6487,-.4782,0;-.4797,-7.0081,0;.5203,-7.0026,0;.023,-7.5053,0;4.5615,2.4687,0;3.6238,2.8161,0;4.2664,3.1113,0;2.3563,-3.9298,0;2.8542,-3.0626,0;3.0389,-3.7451,0;-.4851,-6.0081,0;.5148,-6.0026,0;1.305,-1.7488,0;3.9768,.9121,0; |
Duplicates | CHEMBL100328_p7 |
mol2_Path | /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100250-0000100499/CHEMBL100328_p7.mol2 |
pdbqt_Path | /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100250-0000100499/CHEMBL100328_p7.pdbqt |
sdf_Path | /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100250-0000100499/CHEMBL100328_p7.sdf |