CHEMBL100181 (200) |
Formula | C23H23N5O4S |
MW | 465.53 |
InChIKey | OTWIMDQGKSIAIJ-PWIKPTQSNA-N |
Entry_Date | 2023-09-01 |
Net_Charge | 0 |
Number_Atoms | 56 |
Number_Heavy_Atoms | 33 |
Number_Rings | 4 |
Number_Bonds | 59 |
Rotat_Bonds | 9 |
Unbranched_Chain | 2 |
Chiral_Centers | 0 |
ONatoms | 9 |
HB_Donor | 3 |
HB_Acceptor | 5 |
OpenEye_HB_Donors | 3 |
OpenEye_HB_Acceptors | 5 |
Lipinski_HB_Donors | 3 |
Lipinski_HB_Acceptors | 9 |
Lipinski_Violations | 0 |
XLogP3 | 0 |
XLogP | 1.6 |
logP | 3.836 |
PSA | 134.33 |
MR | 126.441 |
ABS | 0.55 |
Solubility | very |
Aggregator | Pass |
PM7_Heat_of_Formation_kcal_per_mol | -58.21127 |
PM7_Total_Energy_ev | -5423.44476 |
PM7_Electronic_Energy_ev | -50543.74964 |
PM7_Dipole_Debye | 5.0832 |
PM7_Point_Group | C1 |
PM7_HOMO_Energy_ev | -8.806 |
PM7_LUMO_Energy_ev | -0.636 |
PM7_COSMO_Area_square_ang | 404.34 |
PM7_COSMO_Volue_cubic_ang | 537.11 |
PM7_Electron_Affinity_ev | 0.636 |
PM7_Ionization_Energy_ev | 8.806 |
PM7_Energy_Gap_ev | 8.17 |
PM7_Global_Hardness_ev | 4.085 |
PM7_Global_Softness_ev | 0.24479804161566707 |
PM7_Chemical_Potential_ev | -4.721 |
PM7_Electronigativity_ev | 4.721 |
PM7_Back_Donation_Energy_ev | -1.02125 |
PM7_Electrophilicity_ev | 2.7280099143206855 |
OPENEYE_Name | 2-[3-(benzylsulfonylamino)-6-methyl-2-oxo-1-pyridyl]-~{N}-(1~{H}-indazol-5-ylmethyl)acetamide |
SMILES | c1ccc(cc1)CS(=O)(=O)Nc2ccc(n(c2=O)CC(=O)NCc3ccc4c(c3)cn[nH]4)C |
Canonical_SMILES | O=C(Cn1c(C)ccc(c1=O)NS(=O)(=O)Cc1ccccc1)NCc1ccc2c(c1)cn[nH]2 |
InChI | 1/C23H23N5O4S/c1-16-7-9-21(27-33(31,32)15-17-5-3-2-4-6-17)23(30)28(16)14-22(29)24-12-18-8-10-20-19(11-18)13-25-26-20/h2-11,13,27H,12,14-15H2,1H3,(H,24,29)(H,25,26)/f/h24,26H |
InChI_3D | 1S/C23H23N5O4S/c1-16-7-9-21(27-33(31,32)15-17-5-3-2-4-6-17)23(30)28(16)14-22(29)24-12-18-8-10-20-19(11-18)13-25-26-20/h2-11,13,27H,12,14-15H2,1H3,(H,24,29)(H,25,26) |
AuxInfo | 1/1/N:20,1,2,3,4,5,15,6,14,7,8,21,9,23,22,17,11,12,10,13,16,19,18,28,24,25,27,26,30,29,31,32,33/E:(3,4)(5,6)(31,32)/F:m/E:m/CRV:33.6/rA:56nCCCCCCCCCCCCCCCCCCCCCCCNNNNNOOOOSHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;d6;;;s8s9;d4s5;s6d8;s7d10;;s14;d14;d15;s16;;s17;s12;s11;s19;d9;s13s24;s17s18s23;s16;s19s21;d18;d19;;;s22s27d31d32;s1;s2;s3;s4;s5;s6;s7;s8;s9;s14;s15;s20;s20;s20;s21;s21;s22;s22;s23;s23;s25;s27;s28;/rC:-8.6736,-8.7688,0;-7.809,-9.2714,0;-8.6764,-7.7688,0;-6.9385,-8.7688,0;-7.8059,-7.2662,0;0,1.0058,0;.868,1.5137,0;.868,-.4979,0;2.6938,-.3126,0;1.736,-.0013,0;-6.9325,-7.7637,0;;1.736,1.0058,0;-5.1995,-4.0125,0;-5.2038,-3.0125,0;-4.3342,-4.5138,0;-4.334,-2.5087,0;-3.4644,-4.01,0;-1.7292,-2.0024,0;-4.3384,-1.5087,0;-.8653,-.5012,0;-6.0664,-7.2637,0;-2.5946,-2.5036,0;3.2858,.5022,0;2.6938,1.3168,0;-3.4599,-3.0049,0;-4.3343,-6.2638,0;-1.7306,-1.0024,0;-2.5992,-4.5113,0;-.8625,-2.5012,0;-4.7004,-7.6298,0;-5.7003,-5.8977,0;-5.2004,-6.7638,0;-9.1066,-9.0188,0;-7.8098,-9.7714,0;-9.1098,-7.5194,0;-6.5062,-9.0201,0;-7.8073,-6.7662,0;-.4337,1.2545,0;.868,2.0137,0;.8677,-.9979,0;2.8483,-.7881,0;-5.6322,-4.2631,0;-5.6376,-2.7637,0;-4.8384,-1.5108,0;-3.8384,-1.5065,0;-4.3405,-1.0087,0;-.6147,-.9339,0;-1.1159,-.0686,0;-5.8164,-7.6967,0;-6.3164,-6.8307,0;-2.344,-2.9363,0;-2.8452,-2.071,0;2.8483,1.7923,0;-3.9013,-6.5138,0;-2.164,-.753,0; |
Duplicates | CHEMBL100181 |
mol2_Path | /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100000-0000100249/CHEMBL100181.mol2 |
pdbqt_Path | /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100000-0000100249/CHEMBL100181.pdbqt |
sdf_Path | /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100000-0000100249/CHEMBL100181.sdf |