CHEMBL101546 (1634) |
Formula | C8H11N3O2S |
MW | 213.25 |
InChIKey | BIEUWAKZMBRDGP-UHFFFAOYNA-N |
Entry_Date | 2023-09-01 |
Net_Charge | 0 |
Number_Atoms | 25 |
Number_Heavy_Atoms | 14 |
Number_Rings | 2 |
Number_Bonds | 26 |
Rotat_Bonds | 0 |
Unbranched_Chain | 1 |
Chiral_Centers | 0 |
ONatoms | 5 |
HB_Donor | 0 |
HB_Acceptor | 3 |
OpenEye_HB_Donors | 0 |
OpenEye_HB_Acceptors | 3 |
Lipinski_HB_Donors | 0 |
Lipinski_HB_Acceptors | 5 |
Lipinski_Violations | 0 |
XLogP3 | 0 |
XLogP | 0.48 |
logP | 1.1931 |
PSA | 61.89 |
MR | 59.17 |
ABS | 0.55 |
Solubility | very |
Aggregator | Pass |
PM7_Heat_of_Formation_kcal_per_mol | -25.11156 |
PM7_Total_Energy_ev | -2456.10617 |
PM7_Electronic_Energy_ev | -14771.94424 |
PM7_Dipole_Debye | 9.33445 |
PM7_Point_Group | C1 |
PM7_HOMO_Energy_ev | -8.931 |
PM7_LUMO_Energy_ev | -0.711 |
PM7_COSMO_Area_square_ang | 210.49 |
PM7_COSMO_Volue_cubic_ang | 229.92 |
PM7_Electron_Affinity_ev | 0.711 |
PM7_Ionization_Energy_ev | 8.931 |
PM7_Energy_Gap_ev | 8.22 |
PM7_Global_Hardness_ev | 4.11 |
PM7_Global_Softness_ev | 0.24330900243309003 |
PM7_Chemical_Potential_ev | -4.821 |
PM7_Electronigativity_ev | 4.821 |
PM7_Back_Donation_Energy_ev | -1.0275 |
PM7_Electrophilicity_ev | 2.827498905109489 |
OPENEYE_Name | (2~{R},4~{S})-2,4-dimethyl-3~{H}-pyrido[3,2-e][1,2,4]thiadiazine 1,1-dioxide |
SMILES | c1cc2c(nc1)S(=O)(=O)N(CN2C)C |
Canonical_SMILES | CN1CN(C)S(=O)(=O)c2c1cccn2 |
InChI | 1/C8H11N3O2S/c1-10-6-11(2)14(12,13)8-7(10)4-3-5-9-8/h3-5H,6H2,1-2H3 |
InChI_3D | 1S/C8H11N3O2S/c1-10-6-11(2)14(12,13)8-7(10)4-3-5-9-8/h3-5H,6H2,1-2H3 |
AuxInfo | 1/0/N:7,8,1,2,3,6,4,5,9,10,11,12,13,14/E:(12,13)/CRV:14.6/rA:25cCCCCCCCCNNNOOSHHHHHHHHHHH/rB:d1;s1;s2;d4;;;;d3s5;s4s6s7;s6s8;;;s5s11d12d13;s1;s2;s3;s6;s6;s7;s7;s7;s8;s8;s8;/rC:;.868,-.4978,0;0,1.0057,0;1.736,-.0012,0;1.7374,1.0057,0;3.4761,-.0036,0;2.5999,-1.5032,0;4.995,1.8749,0;.868,1.5138,0;2.6026,-.5032,0;3.4774,1.0034,0;1.9614,2.2761,0;3.2488,2.2763,0;2.6052,1.5109,0;-.4327,-.2506,0;.8677,-.9978,0;-.4338,1.2544,0;3.9687,.0821,0;3.6456,-.474,0;3.0998,-1.5046,0;2.0999,-1.5018,0;2.5985,-2.0032,0;5.244,1.4413,0;4.746,2.3085,0;5.4286,2.1238,0; |
Duplicates | CHEMBL101546 |
mol2_Path | /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101500-0000101749/CHEMBL101546.mol2 |
pdbqt_Path | /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101500-0000101749/CHEMBL101546.pdbqt |
sdf_Path | /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101500-0000101749/CHEMBL101546.sdf |