CHEMBL5199665 (2542650) |
Formula | C19H17ClN2O5S |
MW | 420.87 |
InChIKey | VJKAYNTYSBMZBO-QVUQFMIFNA-N |
Entry_Date | 2023-10-01 |
Net_Charge | 0 |
Number_Atoms | 45 |
Number_Heavy_Atoms | 28 |
Number_Rings | 3 |
Number_Bonds | 47 |
Rotat_Bonds | 6 |
Unbranched_Chain | 1 |
Chiral_Centers | 0 |
ONatoms | 7 |
HB_Donor | 1 |
HB_Acceptor | 3 |
OpenEye_HB_Donors | 2 |
OpenEye_HB_Acceptors | 3 |
Lipinski_HB_Donors | 1 |
Lipinski_HB_Acceptors | 7 |
Lipinski_Violations | 0 |
XLogP3 | 0 |
XLogP | 3.03 |
logP | 5.5484 |
PSA | 111.22 |
MR | 106.592 |
ABS | 0.55 |
Solubility | soluble |
Aggregator | Pass |
PM7_Heat_of_Formation_kcal_per_mol | -119.07351 |
PM7_Total_Energy_ev | -4854.30078 |
PM7_Electronic_Energy_ev | -38768.71947 |
PM7_Dipole_Debye | 5.13932 |
PM7_Point_Group | C1 |
PM7_HOMO_Energy_ev | -8.901 |
PM7_LUMO_Energy_ev | -1.052 |
PM7_COSMO_Area_square_ang | 372.96 |
PM7_COSMO_Volue_cubic_ang | 467.32 |
PM7_Electron_Affinity_ev | 1.052 |
PM7_Ionization_Energy_ev | 8.901 |
PM7_Energy_Gap_ev | 7.849 |
PM7_Global_Hardness_ev | 3.9245 |
PM7_Global_Softness_ev | 0.25480952987641736 |
PM7_Chemical_Potential_ev | -4.9765 |
PM7_Electronigativity_ev | 4.9765 |
PM7_Back_Donation_Energy_ev | -0.981125 |
PM7_Electrophilicity_ev | 3.1552493629761753 |
OPENEYE_Name | [3-chloro-4-[5-[methyl(o-tolyl)carbamoyl]-2-furyl]phenyl] sulfamate |
SMILES | c1ccc(c(c1)C)N(C(=O)c2ccc(o2)c3ccc(cc3Cl)OS(=O)(=O)N)C |
Canonical_SMILES | Clc1cc(ccc1c1ccc(o1)C(=O)N(c1ccccc1C)C)OS(=O)(=O)N |
InChI | 1/C19H17ClN2O5S/c1-12-5-3-4-6-16(12)22(2)19(23)18-10-9-17(26-18)14-8-7-13(11-15(14)20)27-28(21,24)25/h3-11H,1-2H3,(H2,21,24,25)/f/h21H2 |
InChI_3D | 1S/C19H17ClN2O5S/c1-12-5-3-4-6-16(12)22(2)19(23)18-10-9-17(26-18)14-8-7-13(11-15(14)20)27-28(21,24)25/h3-11H,1-2H3,(H2,21,24,25) |
AuxInfo | 1/1/N:18,19,1,2,4,5,6,3,7,8,9,11,13,10,14,12,15,16,17,28,20,21,22,23,24,25,26,27/E:(24,25)/F:m/E:m/CRV:28.6/rA:45nCCCCCCCCCCCCCCCCCCCNNOOOOOSClHHHHHHHHHHHHHHHHH/rB:d1;;s1;s2;d3;;s7;;s3;d4;d5s11;s6d9;s9d10;d7s10;d8;s16;s11;;;s12s17s19;d17;;;s15s16;s13;s20d23d24s26;s14;s1;s2;s3;s4;s5;s6;s7;s8;s9;s18;s18;s18;s19;s19;s19;s20;s20;/rC:5.8714,1.5156,0;5.1311,2.1879,0;-1.4642,2.2442,0;5.6649,.5371,0;4.1746,1.8786,0;-2.4154,2.5529,0;;1.0015,0,0;-2.9557,.904,0;-1.2577,1.2604,0;4.7085,.2278,0;3.9585,.897,0;-3.1622,1.8878,0;-2.0024,.5853,0;-.3065,.9518,0;1.3133,.9518,0;2.2648,1.2595,0;4.3473,-1.4845,0;2.7977,-.3885,0;-6.316,1.1029,0;3.007,.5893,0;2.4741,2.2373,0;-6.2363,2.5148,0;-4.904,1.0232,0;.5008,1.5426,0;-4.8244,2.4352,0;-5.5702,1.769,0;-1.797,-.3933,0;6.3471,1.6694,0;5.2364,2.6767,0;-1.0922,2.5783,0;6.0365,.2025,0;3.8045,2.2148,0;-2.5181,3.0422,0;-.2944,-.4041,0;1.2949,-.4049,0;-3.3291,.5715,0;3.858,-1.3813,0;4.8365,-1.5877,0;4.2441,-1.9738,0;3.2866,-.4932,0;2.3088,-.2839,0;2.6931,-.8775,0;-6.7909,1.2593,0;-6.214,.6134,0; |
Duplicates | CHEMBL5199665 |
mol2_Path | /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199500-0005199749/CHEMBL5199665.mol2 |
pdbqt_Path | /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199500-0005199749/CHEMBL5199665.pdbqt |
sdf_Path | /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199500-0005199749/CHEMBL5199665.sdf |