CHEMBL100220 (245) |
Formula | C19H15BrN2O3 |
MW | 399.24 |
InChIKey | FTHAZLWBEMCLBS-PKSOQXRJNA-N |
Entry_Date | 2023-09-01 |
Net_Charge | 0 |
Number_Atoms | 40 |
Number_Heavy_Atoms | 25 |
Number_Rings | 4 |
Number_Bonds | 43 |
Rotat_Bonds | 3 |
Unbranched_Chain | 2 |
Chiral_Centers | 0 |
ONatoms | 5 |
HB_Donor | 1 |
HB_Acceptor | 2 |
OpenEye_HB_Donors | 1 |
OpenEye_HB_Acceptors | 2 |
Lipinski_HB_Donors | 1 |
Lipinski_HB_Acceptors | 5 |
Lipinski_Violations | 0 |
XLogP3 | 0 |
XLogP | 3.28 |
logP | 3.8764 |
PSA | 60.33 |
MR | 102.528 |
ABS | 0.55 |
Solubility | soluble |
Aggregator | Pass |
PM7_Heat_of_Formation_kcal_per_mol | -43.65178 |
PM7_Total_Energy_ev | -4016.39525 |
PM7_Electronic_Energy_ev | -31022.6542 |
PM7_Dipole_Debye | 7.42364 |
PM7_Point_Group | C1 |
PM7_HOMO_Energy_ev | -8.642 |
PM7_LUMO_Energy_ev | -0.899 |
PM7_COSMO_Area_square_ang | 346.92 |
PM7_COSMO_Volue_cubic_ang | 401.67 |
PM7_Electron_Affinity_ev | 0.899 |
PM7_Ionization_Energy_ev | 8.642 |
PM7_Energy_Gap_ev | 7.743 |
PM7_Global_Hardness_ev | 3.8715 |
PM7_Global_Softness_ev | 0.2582978173834431 |
PM7_Chemical_Potential_ev | -4.7705 |
PM7_Electronigativity_ev | 4.7705 |
PM7_Back_Donation_Energy_ev | -0.967875 |
PM7_Electrophilicity_ev | 2.939128277153558 |
OPENEYE_Name | methyl 2-(9-bromo-6-oxo-5,7-dihydroindolo[3,2-d][1]benzazepin-12-yl)acetate |
SMILES | c1ccc2c(c1)-c3c(c4cc(ccc4n3CC(=O)OC)Br)CC(=O)N2 |
Canonical_SMILES | COC(=O)Cn1c2c3ccccc3NC(=O)Cc2c2c1ccc(c2)Br |
InChI | 1/C19H15BrN2O3/c1-25-18(24)10-22-16-7-6-11(20)8-13(16)14-9-17(23)21-15-5-3-2-4-12(15)19(14)22/h2-8H,9-10H2,1H3,(H,21,23)/f/h21H |
InChI_3D | 1S/C19H15BrN2O3/c1-25-18(24)10-22-16-7-6-11(20)8-13(16)14-9-17(23)21-15-5-3-2-4-12(15)19(14)22/h2-8H,9-10H2,1H3,(H,21,23) |
AuxInfo | 1/1/N:18,1,2,3,5,6,4,7,17,19,13,9,8,10,12,11,15,16,14,25,21,20,22,23,24/F:m/rA:40nCCCCCCCCCCCCCCCCCCCNNOOOBrHHHHHHHHHHHHHHH/rB:d1;s1;;s2;d4;;s7;d3;s8;s4d8;d5s9;s6d7;s9d10;;;s10s15;;s16;s11s14s19;s12s15;d15;d16;s16s18;s13;s1;s2;s3;s4;s5;s6;s7;s17;s17;s18;s18;s18;s19;s19;s21;/rC:;-.5,.866,0;1,0,0;4.6551,-.7289,0;0,1.7321,0;5.6014,-.4057,0;5.0416,1.2334,0;4.0953,.9102,0;1.5,.866,0;3.2219,1.3972,0;3.902,-.071,0;1,1.7321,0;5.7947,.5754,0;2.4888,.717,0;2.3209,2.9577,0;1.57,-2.5922,0;3.1472,2.3944,0;1.5959,-4.3241,0;2.057,-1.7188,0;2.9092,-.1904,0;1.3653,2.6629,0;2.47,3.9465,0;.5701,-2.6072,0;2.0829,-3.4507,0;6.741,.8986,0;-.25,-.433,0;-1,.866,0;1.25,-.433,0;4.5585,-1.2195,0;-.25,2.1651,0;5.978,-.7347,0;5.1382,1.7239,0;3.3298,2.8598,0;3.6416,2.3198,0;2.0326,-4.5676,0;1.1592,-4.0806,0;1.3524,-4.7608,0;1.6203,-1.4753,0;2.4937,-1.9623,0;1.0253,3.0294,0; |
Duplicates | CHEMBL100220 |
mol2_Path | /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100000-0000100249/CHEMBL100220.mol2 |
pdbqt_Path | /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100000-0000100249/CHEMBL100220.pdbqt |
sdf_Path | /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100000-0000100249/CHEMBL100220.sdf |