CHEMBL5199695_t0 (2542684) |
Formula | C23H14ClN5O4S2 |
MW | 523.97 |
InChIKey | UWGYXEWFELFZLG-UHFFFAOYNA-N |
Entry_Date | 2023-10-01 |
Net_Charge | 0 |
Number_Atoms | 50 |
Number_Heavy_Atoms | 35 |
Number_Rings | 5 |
Number_Bonds | 54 |
Rotat_Bonds | 6 |
Unbranched_Chain | 2 |
Chiral_Centers | 0 |
ONatoms | 9 |
HB_Donor | 0 |
HB_Acceptor | 5 |
OpenEye_HB_Donors | 0 |
OpenEye_HB_Acceptors | 6 |
Lipinski_HB_Donors | 0 |
Lipinski_HB_Acceptors | 9 |
Lipinski_Violations | 1 |
XLogP3 | 0 |
XLogP | 4 |
logP | 6.298 |
PSA | 173.1 |
MR | 135.783 |
ABS | 0.55 |
Solubility | very |
Aggregator | Pass |
PM7_Heat_of_Formation_kcal_per_mol | 98.50734 |
PM7_Total_Energy_ev | -5740.24486 |
PM7_Electronic_Energy_ev | -51484.91683 |
PM7_Dipole_Debye | 6.62452 |
PM7_Point_Group | C1 |
PM7_HOMO_Energy_ev | -9.158 |
PM7_LUMO_Energy_ev | -1.902 |
PM7_COSMO_Area_square_ang | 418.31 |
PM7_COSMO_Volue_cubic_ang | 563.71 |
PM7_Electron_Affinity_ev | 1.902 |
PM7_Ionization_Energy_ev | 9.158 |
PM7_Energy_Gap_ev | 7.256 |
PM7_Global_Hardness_ev | 3.628 |
PM7_Global_Softness_ev | 0.2756339581036384 |
PM7_Chemical_Potential_ev | -5.53 |
PM7_Electronigativity_ev | 5.53 |
PM7_Back_Donation_Energy_ev | -0.907 |
PM7_Electrophilicity_ev | 4.214567254685777 |
OPENEYE_Name | 6-chloro-8-nitro-2-[[1-(4-phenoxyphenyl)triazol-4-yl]methylsulfanyl]-1,3-benzothiazin-4-one |
SMILES | c1ccc(cc1)Oc2ccc(cc2)n3cc(nn3)CSc4nc(=O)c5cc(cc(c5s4)[N+](=O)[O-])Cl |
Canonical_SMILES | Clc1cc([N](=O)O)c2c(c1)c(=O)nc(s2)SCc1nnn(c1)c1ccc(cc1)Oc1ccccc1 |
InChI | 1/C23H14ClN5O4S2/c24-14-10-19-21(20(11-14)29(31)32)35-23(25-22(19)30)34-13-15-12-28(27-26-15)16-6-8-18(9-7-16)33-17-4-2-1-3-5-17/h1-12H,13H2 |
InChI_3D | 1S/C23H15ClN5O4S2/c24-14-10-19-21(20(11-14)29(31)32)35-23(25-22(19)30)34-13-15-12-28(27-26-15)16-6-8-18(9-7-16)33-17-4-2-1-3-5-17/h1-12H,13H2,(H,31,32) |
AuxInfo | 1/0/N:1,2,3,6,7,4,5,8,9,10,11,12,23,19,20,14,16,17,13,15,18,21,22,35,26,24,25,27,28,30,29,31,32,34,33/E:(2,3)(4,5)(6,7)(8,9)(31,32)/CRV:29.5/rA:49nCCCCCCCCCCCCCCCCCCCCCCCNNNNN+O-OOOSSClHHHHHHHHHHHHHH/rB:d1;s1;;;s2;d3;d4;s5;;;;d10;s4d5;s11;d6s7;s8d9;s13d15;s10d11;d12;s13;;s20;s20;d24;s21d22;s12s14s25;s15;s28;d21;d28;s16s17;s18s22;s22s23;s19;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s23;s23;/rC:2.9859,11.7268,0;3.5786,10.9214,0;1.9913,11.6221,0;2.2504,5.7463,0;3.6509,6.7705,0;3.1726,10.0018,0;1.5854,10.7025,0;1.657,6.5577,0;3.0575,7.5819,0;.8679,-.4977,0;0,1.0056,0;3.5304,4.0967,0;1.7371,0,0;3.2443,5.8569,0;.8679,1.5135,0;2.174,9.8877,0;2.0575,7.4796,0;1.7358,1.0056,0;;4.3387,3.5082,0;2.6038,-.4989,0;3.4735,1.0079,0;4.3391,2.5082,0;5.148,4.0982,0;4.8393,5.0509,0;3.4748,.0023,0;3.8347,5.0497,0;.8679,2.5135,0;.0019,3.0135,0;2.6037,-1.4989,0;1.7339,3.0135,0;1.4672,8.2867,0;2.6012,1.5123,0;4.3394,1.5082,0;-.8653,-.5013,0;3.1878,12.1843,0;4.0756,10.9759,0;1.6968,12.0261,0;2.0492,5.2886,0;4.148,6.8237,0;3.469,9.5991,0;1.0881,10.6501,0;1.1601,6.5024,0;3.2607,8.0387,0;.8677,-.9977,0;-.4337,1.2543,0;3.0552,3.9412,0;4.8391,2.5083,0;3.8391,2.508,0; |
Duplicates | CHEMBL5199695_t0;CHEMBL5199695_t1 |
mol2_Path | /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199500-0005199749/CHEMBL5199695_t0.mol2 |
pdbqt_Path | /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199500-0005199749/CHEMBL5199695_t0.pdbqt |
sdf_Path | /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199500-0005199749/CHEMBL5199695_t0.sdf |