CHEMBL100236 (257) |
Formula | C18H16N2O6S |
MW | 388.39 |
InChIKey | NGUXZXQFEBPTKH-LILDFLRNNA-N |
Entry_Date | 2023-09-01 |
Net_Charge | 0 |
Number_Atoms | 43 |
Number_Heavy_Atoms | 27 |
Number_Rings | 3 |
Number_Bonds | 45 |
Rotat_Bonds | 7 |
Unbranched_Chain | 2 |
Chiral_Centers | 0 |
ONatoms | 8 |
HB_Donor | 1 |
HB_Acceptor | 5 |
OpenEye_HB_Donors | 1 |
OpenEye_HB_Acceptors | 5 |
Lipinski_HB_Donors | 1 |
Lipinski_HB_Acceptors | 8 |
Lipinski_Violations | 0 |
XLogP3 | 0 |
XLogP | 2.01 |
logP | 2.8368 |
PSA | 118.23 |
MR | 100.377 |
ABS | 0.55 |
Solubility | soluble |
Aggregator | Pass |
PM7_Heat_of_Formation_kcal_per_mol | -132.54669 |
PM7_Total_Energy_ev | -4745.73132 |
PM7_Electronic_Energy_ev | -34100.64941 |
PM7_Dipole_Debye | 6.83596 |
PM7_Point_Group | C1 |
PM7_HOMO_Energy_ev | -9.774 |
PM7_LUMO_Energy_ev | -1.712 |
PM7_COSMO_Area_square_ang | 382.1 |
PM7_COSMO_Volue_cubic_ang | 423.19 |
PM7_Electron_Affinity_ev | 1.712 |
PM7_Ionization_Energy_ev | 9.774 |
PM7_Energy_Gap_ev | 8.062 |
PM7_Global_Hardness_ev | 4.031 |
PM7_Global_Softness_ev | 0.24807740014884644 |
PM7_Chemical_Potential_ev | -5.743 |
PM7_Electronigativity_ev | 5.743 |
PM7_Back_Donation_Energy_ev | -1.00775 |
PM7_Electrophilicity_ev | 4.09105048375093 |
OPENEYE_Name | [1,3-dioxo-5-(3-phenylpropanoylamino)isoindolin-2-yl] methanesulfonate |
SMILES | c1ccc(cc1)CCC(=O)Nc2ccc3c(c2)C(=O)N(C3=O)OS(=O)(=O)C |
Canonical_SMILES | O=C(Nc1ccc2c(c1)C(=O)N(C2=O)OS(=O)(=O)C)CCc1ccccc1 |
InChI | 1/C18H16N2O6S/c1-27(24,25)26-20-17(22)14-9-8-13(11-15(14)18(20)23)19-16(21)10-7-12-5-3-2-4-6-12/h2-6,8-9,11H,7,10H2,1H3,(H,19,21)/f/h19H |
InChI_3D | 1S/C18H16N2O6S/c1-27(24,25)26-20-17(22)14-9-8-13(11-15(14)18(20)23)19-16(21)10-7-12-5-3-2-4-6-12/h2-6,8-9,11H,7,10H2,1H3,(H,19,21) |
AuxInfo | 1/1/N:16,1,2,3,5,6,17,7,4,18,8,11,12,9,10,15,13,14,20,19,23,21,22,24,25,26,27/E:(3,4)(5,6)(24,25)/F:m/E:m/CRV:27.6/rA:43nCCCCCCCCCCCCCCCCCCNNOOOOOOSHHHHHHHHHHHHHHHH/rB:d1;s1;;s2;d3;d4;;s4;s8d9;d5s6;s7d8;s9;s10;;;s11;s15s17;s13s14;s12s15;d13;d14;d15;;;s19;s16d24d25s26;s1;s2;s3;s4;s5;s6;s7;s8;s16;s16;s16;s17;s17;s18;s18;s20;/rC:-5.1995,-5.0183,0;-5.2038,-4.0183,0;-4.3342,-5.5196,0;.868,.5079,0;-4.334,-3.5145,0;-3.4644,-5.0158,0;;.868,-1.5037,0;1.736,0,0;1.736,-1.0071,0;-3.4599,-4.0107,0;0,-1.0058,0;2.6938,.311,0;2.6938,-1.3184,0;-.8639,-2.507,0;5.2857,1.2286,0;-2.5946,-3.5094,0;-1.7292,-3.0082,0;3.2858,-.5036,0;-.8653,-1.507,0;3.0029,1.262,0;3.0028,-2.2695,0;.0028,-3.0058,0;5.6518,-.1374,0;3.9197,.8625,0;4.2858,-.5035,0;4.7857,.3625,0;-5.6322,-5.2689,0;-5.6376,-3.7695,0;-4.3343,-6.0196,0;.868,1.0079,0;-4.3362,-3.0145,0;-3.0318,-5.2665,0;-.4337,.2487,0;.8677,-2.0037,0;5.7187,.9786,0;4.8527,1.4785,0;5.5357,1.6616,0;-2.8452,-3.0768,0;-2.344,-3.9421,0;-1.4786,-3.4409,0;-1.9799,-2.5756,0;-1.2987,-1.2576,0; |
Duplicates | CHEMBL100236 |
mol2_Path | /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100000-0000100249/CHEMBL100236.mol2 |
pdbqt_Path | /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100000-0000100249/CHEMBL100236.pdbqt |
sdf_Path | /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100000-0000100249/CHEMBL100236.sdf |