CHEMBL5199637 (2542620) |
Formula | C26H23FN2O5S |
MW | 494.54 |
InChIKey | VUNPDDGSCYSUFB-UHFFFAOYNA-N |
Entry_Date | 2023-10-01 |
Net_Charge | 0 |
Number_Atoms | 58 |
Number_Heavy_Atoms | 35 |
Number_Rings | 4 |
Number_Bonds | 61 |
Rotat_Bonds | 11 |
Unbranched_Chain | 4 |
Chiral_Centers | 0 |
ONatoms | 7 |
HB_Donor | 1 |
HB_Acceptor | 3 |
OpenEye_HB_Donors | 1 |
OpenEye_HB_Acceptors | 3 |
Lipinski_HB_Donors | 1 |
Lipinski_HB_Acceptors | 7 |
Lipinski_Violations | 0 |
XLogP3 | 0 |
XLogP | 4.15 |
logP | 4.8227 |
PSA | 93.32 |
MR | 127.813 |
ABS | 0.55 |
Solubility | poorly |
Aggregator | Pass |
PM7_Heat_of_Formation_kcal_per_mol | -89.19642 |
PM7_Total_Energy_ev | -5992.14258 |
PM7_Electronic_Energy_ev | -51984.54349 |
PM7_Dipole_Debye | 4.85041 |
PM7_Point_Group | C1 |
PM7_HOMO_Energy_ev | -9.192 |
PM7_LUMO_Energy_ev | -0.75 |
PM7_COSMO_Area_square_ang | 473.33 |
PM7_COSMO_Volue_cubic_ang | 572.78 |
PM7_Electron_Affinity_ev | 0.75 |
PM7_Ionization_Energy_ev | 9.192 |
PM7_Energy_Gap_ev | 8.442 |
PM7_Global_Hardness_ev | 4.221 |
PM7_Global_Softness_ev | 0.2369106846718787 |
PM7_Chemical_Potential_ev | -4.971 |
PM7_Electronigativity_ev | 4.971 |
PM7_Back_Donation_Energy_ev | -1.05525 |
PM7_Electrophilicity_ev | 2.927131130063966 |
OPENEYE_Name | ~{N}-(1,3-benzodioxol-4-ylmethyl)-4-fluoro-~{N}-[2-[4-(prop-2-ynylsulfamoyl)phenyl]ethyl]benzamide |
SMILES | C#CCNS(=O)(=O)c1ccc(cc1)CCN(C(=O)c2ccc(cc2)F)Cc3cccc4c3OCO4 |
Canonical_SMILES | C#CCNS(=O)(=O)c1ccc(cc1)CCN(C(=O)c1ccc(cc1)F)Cc1cccc2c1OCO2 |
InChI | 1/C26H23FN2O5S/c1-2-15-28-35(31,32)23-12-6-19(7-13-23)14-16-29(26(30)20-8-10-22(27)11-9-20)17-21-4-3-5-24-25(21)34-18-33-24/h1,3-13,28H,14-18H2 |
InChI_3D | 1S/C26H23FN2O5S/c1-2-15-28-35(31,32)23-12-6-19(7-13-23)14-16-29(26(30)20-8-10-22(27)11-9-20)17-21-4-3-5-24-25(21)34-18-33-24/h1,3-13,28H,14-18H2 |
AuxInfo | 1/0/N:1,2,3,6,9,7,8,4,5,10,11,12,13,24,23,26,25,22,15,14,16,19,20,17,18,21,34,27,28,29,30,31,32,33,35/E:(6,7)(8,9)(10,11)(12,13)(31,32)/CRV:35.6/rA:58nCCCCCCCCCCCCCCCCCCCCCCCCCCNNOOOOOFSHHHHHHHHHHHHHHHHHHHHHHH/rB:t1;;;;d3;;;s3;d4;s5;d7;s8;s4d5;s7d8;s6;d9;d16s17;s10d11;s12d13;s14;;s2;s15;s16;s24;s23;s21s25s26;d21;;;s17s22;s18s22;s19;s20s27d30d31;s1;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s22;s22;s23;s23;s24;s24;s25;s25;s26;s26;s27;/rC:6.934,-10.7623,0;6.9345,-9.7623,0;;-2.3798,-4.3794,0;-1.5114,-2.8773,0;0,-1.0058,0;4.3286,-5.2531,0;3.4602,-6.7552,0;.868,.5079,0;-3.25,-3.8763,0;-2.3817,-2.3742,0;5.1988,-5.7562,0;4.3305,-7.2583,0;-1.5149,-3.8774,0;3.4637,-5.7552,0;.868,-1.5037,0;1.736,0,0;1.736,-1.0071,0;-3.2554,-2.8712,0;5.2042,-6.7613,0;.0001,-4.7532,0;3.2858,-.5036,0;6.9351,-8.7623,0;2.5979,-5.2547,0;.867,-3.2537,0;1.7322,-4.7542,0;6.9357,-7.7623,0;.8664,-4.2537,0;-.0004,-5.7532,0;6.5704,-6.3961,0;5.5694,-8.1276,0;2.6938,.311,0;2.6938,-1.3184,0;-4.1211,-2.3707,0;6.0699,-7.2618,0;6.9337,-11.2623,0;-.4337,.2487,0;-2.3793,-4.8794,0;-1.0779,-2.6282,0;-.4327,-1.2564,0;4.3281,-4.7531,0;3.0267,-7.0043,0;.868,1.0079,0;-3.6825,-4.1273,0;-2.3799,-1.8742,0;5.6312,-5.5052,0;4.3287,-7.7583,0;3.6573,-.169,0;3.6574,-.8382,0;6.4351,-8.762,0;7.4351,-8.7626,0;2.3477,-5.6875,0;2.8482,-4.8218,0;1.367,-3.254,0;.367,-3.2534,0;1.4819,-5.1871,0;1.9824,-4.3213,0;7.3688,-7.5126,0; |
Duplicates | CHEMBL5199637 |
mol2_Path | /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199500-0005199749/CHEMBL5199637.mol2 |
pdbqt_Path | /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199500-0005199749/CHEMBL5199637.pdbqt |
sdf_Path | /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199500-0005199749/CHEMBL5199637.sdf |