CHEMBL100207 (228) |
Formula | C14H12BrNO4S |
MW | 370.22 |
InChIKey | LRSHTCZOIAVACU-WYUMXYHSNA-N |
Entry_Date | 2023-09-01 |
Net_Charge | 0 |
Number_Atoms | 33 |
Number_Heavy_Atoms | 21 |
Number_Rings | 2 |
Number_Bonds | 34 |
Rotat_Bonds | 5 |
Unbranched_Chain | 1 |
Chiral_Centers | 0 |
ONatoms | 5 |
HB_Donor | 2 |
HB_Acceptor | 4 |
OpenEye_HB_Donors | 2 |
OpenEye_HB_Acceptors | 3 |
Lipinski_HB_Donors | 2 |
Lipinski_HB_Acceptors | 5 |
Lipinski_Violations | 0 |
XLogP3 | 0 |
XLogP | 2.58 |
logP | 3.9643 |
PSA | 91.85 |
MR | 83.4732 |
ABS | 0.55 |
Solubility | very |
Aggregator | Pass |
PM7_Heat_of_Formation_kcal_per_mol | -117.45709 |
PM7_Total_Energy_ev | -3648.14819 |
PM7_Electronic_Energy_ev | -23757.27626 |
PM7_Dipole_Debye | 5.30909 |
PM7_Point_Group | C1 |
PM7_HOMO_Energy_ev | -9.263 |
PM7_LUMO_Energy_ev | -1.272 |
PM7_COSMO_Area_square_ang | 321.27 |
PM7_COSMO_Volue_cubic_ang | 349.96 |
PM7_Electron_Affinity_ev | 1.272 |
PM7_Ionization_Energy_ev | 9.263 |
PM7_Energy_Gap_ev | 7.991 |
PM7_Global_Hardness_ev | 3.9955 |
PM7_Global_Softness_ev | 0.25028156676260793 |
PM7_Chemical_Potential_ev | -5.2675 |
PM7_Electronigativity_ev | 5.2675 |
PM7_Back_Donation_Energy_ev | -0.998875 |
PM7_Electrophilicity_ev | 3.4722257852584155 |
OPENEYE_Name | ~{N}-(4-bromophenyl)-2-hydroxy-5-methylsulfonyl-benzamide |
SMILES | c1cc(ccc1NC(=O)c2cc(ccc2O)S(=O)(=O)C)Br |
Canonical_SMILES | Brc1ccc(cc1)NC(=O)c1cc(ccc1O)S(=O)(=O)C |
InChI | 1/C14H12BrNO4S/c1-21(19,20)11-6-7-13(17)12(8-11)14(18)16-10-4-2-9(15)3-5-10/h2-8,17H,1H3,(H,16,18)/f/h16H |
InChI_3D | 1S/C14H12BrNO4S/c1-21(19,20)11-6-7-13(17)12(8-11)14(18)16-10-4-2-9(15)3-5-10/h2-8,17H,1H3,(H,16,18) |
AuxInfo | 1/1/N:14,5,6,1,2,4,3,7,12,9,11,8,10,13,21,15,19,16,17,18,20/E:(2,3)(4,5)(19,20)/F:m/E:m/CRV:21.6/rA:33nCCCCCCCCCCCCCCNOOOOSBrHHHHHHHHHHHH/rB:;;d3;d1;s2;;s7;s1d2;s3d8;s4d7;s5d6;s8;;s9s13;d13;;;s10;s11s14d17d18;s12;s1;s2;s3;s4;s5;s6;s7;s14;s14;s14;s15;s19;/rC:-.8675,.4975,0;.8675,.4975,0;1.7357,-4.0013,0;.8659,-4.5052,0;-.8675,1.5027,0;.8675,1.5027,0;-.0038,-3.0039,0;.866,-2.5,0;;1.7314,-3.0013,0;-.0082,-4.009,0;0,2.0104,0;.866,-1.5,0;-1.7388,-5.0115,0;0,-1,0;1.7321,-1,0;-.3723,-5.3756,0;-1.3748,-3.645,0;2.5967,-2.5,0;-.8735,-4.5103,0;0,3.0104,0;-1.3001,.2469,0;1.3001,.2469,0;2.1694,-4.25,0;.8681,-5.0052,0;-1.3012,1.7514,0;1.3012,1.7514,0;-.4364,-2.7532,0;-1.4882,-5.4442,0;-1.9895,-4.5789,0;-2.1715,-5.2621,0;-.433,-1.25,0;2.5959,-2,0; |
Duplicates | CHEMBL100207 |
mol2_Path | /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100000-0000100249/CHEMBL100207.mol2 |
pdbqt_Path | /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100000-0000100249/CHEMBL100207.pdbqt |
sdf_Path | /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100000-0000100249/CHEMBL100207.sdf |