CHEMBL100312 (333) |
Formula | C21H19BrN2O3 |
MW | 427.3 |
InChIKey | XHZYYJIRPPAMPY-MPIMZMORNA-N |
Entry_Date | 2023-09-01 |
Net_Charge | 0 |
Number_Atoms | 46 |
Number_Heavy_Atoms | 27 |
Number_Rings | 4 |
Number_Bonds | 49 |
Rotat_Bonds | 3 |
Unbranched_Chain | 1 |
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 | 1 |
XLogP3 | 0 |
XLogP | 5.17 |
logP | 5.4866 |
PSA | 60.33 |
MR | 112.569 |
ABS | 0.55 |
Solubility | moderately |
Aggregator | Pass |
PM7_Heat_of_Formation_kcal_per_mol | -68.82422 |
PM7_Total_Energy_ev | -4316.8796 |
PM7_Electronic_Energy_ev | -36462.86835 |
PM7_Dipole_Debye | 7.08491 |
PM7_Point_Group | C1 |
PM7_HOMO_Energy_ev | -8.81 |
PM7_LUMO_Energy_ev | -0.991 |
PM7_COSMO_Area_square_ang | 367.68 |
PM7_COSMO_Volue_cubic_ang | 446.18 |
PM7_Electron_Affinity_ev | 0.991 |
PM7_Ionization_Energy_ev | 8.81 |
PM7_Energy_Gap_ev | 7.819 |
PM7_Global_Hardness_ev | 3.9095 |
PM7_Global_Softness_ev | 0.2557871850620284 |
PM7_Chemical_Potential_ev | -4.9005 |
PM7_Electronigativity_ev | 4.9005 |
PM7_Back_Donation_Energy_ev | -0.977375 |
PM7_Electrophilicity_ev | 3.071351867246451 |
OPENEYE_Name | ~{tert}-butyl 9-bromo-6-oxo-5,7-dihydroindolo[3,2-d][1]benzazepine-12-carboxylate |
SMILES | c1ccc2c(c1)-c3c(c4cc(ccc4n3C(=O)OC(C)(C)C)Br)CC(=O)N2 |
Canonical_SMILES | O=C1Nc2ccccc2c2c(C1)c1cc(Br)ccc1n2C(=O)OC(C)(C)C |
InChI | 1/C21H19BrN2O3/c1-21(2,3)27-20(26)24-17-9-8-12(22)10-14(17)15-11-18(25)23-16-7-5-4-6-13(16)19(15)24/h4-10H,11H2,1-3H3,(H,23,25)/f/h23H |
InChI_3D | 1S/C21H19BrN2O3/c1-21(2,3)27-20(26)24-17-9-8-12(22)10-14(17)15-11-18(25)23-16-7-5-4-6-13(16)19(15)24/h4-10H,11H2,1-3H3,(H,23,25) |
AuxInfo | 1/1/N:18,19,20,1,2,3,5,6,4,7,17,13,9,8,10,12,11,15,14,16,21,27,23,22,24,25,26/E:(1,2,3)/F:m/E:m/rA:46nCCCCCCCCCCCCCCCCCCCCCNNOOOBrHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;s2;d4;;s7;d3;s8;s4d8;d5s9;s6d7;s9d10;;;s10s15;;;;s18s19s20;s11s14s16;s12s15;d15;d16;s16s21;s13;s1;s2;s3;s4;s5;s6;s7;s17;s17;s18;s18;s18;s19;s19;s19;s20;s20;s20;s23;/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;2.057,-1.7188,0;3.1472,2.3944,0;1.5959,-4.3241,0;2.9563,-3.9377,0;1.2095,-2.9637,0;2.0829,-3.4507,0;2.9092,-.1904,0;1.3653,2.6629,0;2.47,3.9465,0;1.0571,-1.7338,0;2.5699,-2.5773,0;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;1.1592,-4.0806,0;2.0326,-4.5676,0;1.3524,-4.7608,0;3.1998,-3.501,0;2.7128,-4.3744,0;3.393,-4.1812,0;1.453,-2.527,0;.966,-3.4004,0;.7728,-2.7202,0;1.0253,3.0294,0; |
Duplicates | CHEMBL100312 |
mol2_Path | /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100250-0000100499/CHEMBL100312.mol2 |
pdbqt_Path | /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100250-0000100499/CHEMBL100312.pdbqt |
sdf_Path | /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100250-0000100499/CHEMBL100312.sdf |