CHEMBL100309 (331) |
Formula | C17H10BrF3N2O |
MW | 395.18 |
InChIKey | CZOVMHCLKVCOEM-QWOVJGMINA-N |
Entry_Date | 2023-09-01 |
Net_Charge | 0 |
Number_Atoms | 34 |
Number_Heavy_Atoms | 24 |
Number_Rings | 4 |
Number_Bonds | 37 |
Rotat_Bonds | 0 |
Unbranched_Chain | 1 |
Chiral_Centers | 0 |
ONatoms | 3 |
HB_Donor | 2 |
HB_Acceptor | 1 |
OpenEye_HB_Donors | 2 |
OpenEye_HB_Acceptors | 1 |
Lipinski_HB_Donors | 2 |
Lipinski_HB_Acceptors | 3 |
Lipinski_Violations | 0 |
XLogP3 | 0 |
XLogP | 4.45 |
logP | 5.2488 |
PSA | 44.89 |
MR | 91.7294 |
ABS | 0.55 |
Solubility | insoluble |
Aggregator | Pass |
PM7_Heat_of_Formation_kcal_per_mol | -123.68323 |
PM7_Total_Energy_ev | -4510.65618 |
PM7_Electronic_Energy_ev | -29237.26715 |
PM7_Dipole_Debye | 6.22132 |
PM7_Point_Group | C1 |
PM7_HOMO_Energy_ev | -9.007 |
PM7_LUMO_Energy_ev | -1.348 |
PM7_COSMO_Area_square_ang | 326.23 |
PM7_COSMO_Volue_cubic_ang | 365.72 |
PM7_Electron_Affinity_ev | 1.348 |
PM7_Ionization_Energy_ev | 9.007 |
PM7_Energy_Gap_ev | 7.659 |
PM7_Global_Hardness_ev | 3.8295 |
PM7_Global_Softness_ev | 0.2611306959133046 |
PM7_Chemical_Potential_ev | -5.1775 |
PM7_Electronigativity_ev | 5.1775 |
PM7_Back_Donation_Energy_ev | -0.957375 |
PM7_Electrophilicity_ev | 3.500000816033425 |
OPENEYE_Name | 2-bromo-9-(trifluoromethyl)-7,12-dihydro-5~{H}-indolo[3,2-d][1]benzazepin-6-one |
SMILES | c1cc2c(cc1C(F)(F)F)c3c([nH]2)-c4cc(ccc4NC(=O)C3)Br |
Canonical_SMILES | O=C1Nc2ccc(cc2c2c(C1)c1cc(ccc1[nH]2)C(F)(F)F)Br |
InChI | 1/C17H10BrF3N2O/c18-9-2-4-14-12(6-9)16-11(7-15(24)22-14)10-5-8(17(19,20)21)1-3-13(10)23-16/h1-6,23H,7H2,(H,22,24)/f/h22H |
InChI_3D | 1S/C17H10BrF3N2O/c18-9-2-4-14-12(6-9)16-11(7-15(24)22-14)10-5-8(17(19,20)21)1-3-13(10)23-16/h1-6,23H,7H2,(H,22,24) |
AuxInfo | 1/1/N:1,4,2,3,5,6,16,10,13,7,9,8,11,12,15,14,17,24,21,22,23,19,18,20/E:(19,20,21)/F:m/E:m/rA:34nCCCCCCCCCCCCCCCCCNNOFFFBrHHHHHHHHHH/rB:d1;;d3;;;s5;s6;s7;s1d5;s2d7;s3d8;s4d6;s8d9;;s9s15;s10;s11s14;s12s15;d15;s17;s17;s17;s13;s1;s2;s3;s4;s5;s6;s16;s16;s18;s19;/rC:;-.5,.866,0;1.015,5.909,0;.0686,6.2322,0;1.5,.866,0;-.4912,4.5931,0;1,1.7321,0;.4551,4.2699,0;1.309,2.6831,0;1,0,0;0,1.7321,0;1.2082,4.9278,0;-.6844,5.5742,0;.5,3.2709,0;2.666,3.8687,0;2.273,2.9491,0;1.5,-.866,0;-.309,2.6831,0;2.1921,4.7493,0;3.665,3.9135,0;2.366,-.366,0;.634,-1.366,0;2,-1.7321,0;-1.6308,5.8975,0;-.25,-.433,0;-1,.866,0;1.3915,6.2379,0;-.028,6.7228,0;2,.866,0;-.8677,4.2641,0;2.7649,2.8599,0;2.2954,2.4496,0;-.7845,2.8376,0;2.486,5.1538,0; |
Duplicates | CHEMBL100309 |
mol2_Path | /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100250-0000100499/CHEMBL100309.mol2 |
pdbqt_Path | /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100250-0000100499/CHEMBL100309.pdbqt |
sdf_Path | /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100250-0000100499/CHEMBL100309.sdf |