CHEMBL5199720_p7 (2542711) |
Formula | C17H22ClN4O3S2 |
MW | 429.96 |
InChIKey | SNNOQQLUFSIPLF-IVLFQWBQNA-O |
Entry_Date | 2023-10-01 |
Net_Charge | 1 |
Number_Atoms | 49 |
Number_Heavy_Atoms | 27 |
Number_Rings | 3 |
Number_Bonds | 51 |
Rotat_Bonds | 6 |
Unbranched_Chain | 1 |
Chiral_Centers | 0 |
ONatoms | 7 |
HB_Donor | 2 |
HB_Acceptor | 4 |
OpenEye_HB_Donors | 2 |
OpenEye_HB_Acceptors | 4 |
Lipinski_HB_Donors | 2 |
Lipinski_HB_Acceptors | 7 |
Lipinski_Violations | 0 |
XLogP3 | 0 |
XLogP | 1.63 |
logP | 3.466 |
PSA | 120.43 |
MR | 115.682 |
ABS | 0.55 |
Solubility | soluble |
Aggregator | Pass |
PM7_Heat_of_Formation_kcal_per_mol | 95.05176 |
PM7_Total_Energy_ev | -4628.72292 |
PM7_Electronic_Energy_ev | -37231.37137 |
PM7_Dipole_Debye | 38.82552 |
PM7_Point_Group | C1 |
PM7_HOMO_Energy_ev | -11.324 |
PM7_LUMO_Energy_ev | -4.385 |
PM7_COSMO_Area_square_ang | 397.08 |
PM7_COSMO_Volue_cubic_ang | 477.44 |
PM7_Electron_Affinity_ev | 4.385 |
PM7_Ionization_Energy_ev | 11.324 |
PM7_Energy_Gap_ev | 6.939 |
PM7_Global_Hardness_ev | 3.4695 |
PM7_Global_Softness_ev | 0.2882259691598213 |
PM7_Chemical_Potential_ev | -7.8545 |
PM7_Electronigativity_ev | 7.8545 |
PM7_Back_Donation_Energy_ev | -0.867375 |
PM7_Electrophilicity_ev | 8.890786892924053 |
OPENEYE_Name | 3-chloro-2-methyl-~{N}-[5-[2-(4-methylpiperazin-4-ium-1-yl)-2-oxo-ethyl]thiazol-2-yl]benzenesulfonamide |
SMILES | c1cc(c(c(c1)Cl)C)S(=O)(=O)Nc2ncc(s2)CC(=O)N3CC[NH+](CC3)C |
Canonical_SMILES | O=C(N1CC[NH+](CC1)C)Cc1cnc(s1)NS(=O)(=O)c1cccc(c1C)Cl |
InChI | 1/C17H21ClN4O3S2/c1-12-14(18)4-3-5-15(12)27(24,25)20-17-19-11-13(26-17)10-16(23)22-8-6-21(2)7-9-22/h3-5,11H,6-10H2,1-2H3,(H,19,20)/p+1/fC17H22ClN4O3S2/h20-21H/q+1 |
InChI_3D | 1S/C17H21ClN4O3S2/c1-12-14(18)4-3-5-15(12)27(24,25)20-17-19-11-13(26-17)10-16(23)22-8-6-21(2)7-9-22/h3-5,11H,6-10H2,1-2H3,(H,19,20)/p+1 |
AuxInfo | 1/1/N:15,16,1,3,2,13,14,11,12,17,4,5,8,7,6,10,9,27,18,21,20,19,22,23,24,25,26/E:(6,7)(8,9)(24,25)/F:m/E:m/CRV:27.6/rA:49nCCCCCCCCCCCCCCCCCNNN+NOOOSSClHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;s2d5;d3s5;d4;;;;;s11;s12;s5;;s8s10;s4d9;s10s11s12;s13s14s16;s9;d10;;;s8s9;s6s21d23d24;s7;s1;s2;s3;s4;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s15;s16;s16;s16;s17;s17;s21;s20;/rC:-1.0084,-7.9597,0;-1.5913,-7.1471,0;-.0084,-7.8578,0;-1.777,-2.0881,0;-.1843,-6.1318,0;-1.1843,-6.2337,0;.4087,-6.9433,0;-.8647,-2.4976,0;-1.9488,-3.7008,0;.8674,-1.4976,0;;1.7348,0,0;0,1.0051,0;1.7348,1.0051,0;.5278,-4.5332,0;-.2601,2.851,0;.0014,-1.9976,0;-2.4473,-2.832,0;.8674,-.4976,0;.8674,1.5126,0;-2.3571,-4.6136,0;1.7334,-1.9976,0;-2.5808,-6.01,0;-.9607,-4.8373,0;-.9662,-3.4927,0;-1.7707,-5.4236,0;1.4036,-6.8419,0;-1.2139,-8.4156,0;-2.0888,-7.1978,0;.283,-8.2641,0;-1.8801,-1.5988,0;-.1701,-.4702,0;-.4925,.0864,0;2.2273,.0864,0;1.9049,-.4702,0;-.4922,.9173,0;-.1728,1.4743,0;1.9076,1.4743,0;2.227,.9173,0;.9845,-4.7367,0;.0711,-4.3297,0;.7313,-4.0765,0;.1223,3.1731,0;-.6425,2.5289,0;-.5822,3.2334,0;-.2486,-1.5646,0;.2514,-2.4306,0;-2.8545,-4.665,0;1.1895,1.895,0; |
Duplicates | CHEMBL5199720_p7 |
mol2_Path | /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199500-0005199749/CHEMBL5199720_p7.mol2 |
pdbqt_Path | /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199500-0005199749/CHEMBL5199720_p7.pdbqt |
sdf_Path | /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199500-0005199749/CHEMBL5199720_p7.sdf |