CompChem-Database: details for selected entry

CHEMBL101546 (1634)
N N N O O S H H H H H H H H H H H
drag out MOL or RXN file

FormulaC8H11N3O2S
MW213.25
InChIKeyBIEUWAKZMBRDGP-UHFFFAOYNA-N
Entry_Date2023-09-01
Net_Charge0
Number_Atoms25
Number_Heavy_Atoms14
Number_Rings2
Number_Bonds26
Rotat_Bonds0
Unbranched_Chain1
Chiral_Centers0
ONatoms5
HB_Donor0
HB_Acceptor3
OpenEye_HB_Donors0
OpenEye_HB_Acceptors3
Lipinski_HB_Donors0
Lipinski_HB_Acceptors5
Lipinski_Violations0
XLogP30
XLogP0.48
logP1.1931
PSA61.89
MR59.17
ABS0.55
Solubilityvery
AggregatorPass
PM7_Heat_of_Formation_kcal_per_mol-25.11156
PM7_Total_Energy_ev-2456.10617
PM7_Electronic_Energy_ev-14771.94424
PM7_Dipole_Debye9.33445
PM7_Point_GroupC1
PM7_HOMO_Energy_ev-8.931
PM7_LUMO_Energy_ev-0.711
PM7_COSMO_Area_square_ang210.49
PM7_COSMO_Volue_cubic_ang229.92
PM7_Electron_Affinity_ev0.711
PM7_Ionization_Energy_ev8.931
PM7_Energy_Gap_ev8.22
PM7_Global_Hardness_ev4.11
PM7_Global_Softness_ev0.24330900243309003
PM7_Chemical_Potential_ev-4.821
PM7_Electronigativity_ev4.821
PM7_Back_Donation_Energy_ev-1.0275
PM7_Electrophilicity_ev2.827498905109489
OPENEYE_Name(2~{R},4~{S})-2,4-dimethyl-3~{H}-pyrido[3,2-e][1,2,4]thiadiazine 1,1-dioxide
SMILESc1cc2c(nc1)S(=O)(=O)N(CN2C)C
Canonical_SMILESCN1CN(C)S(=O)(=O)c2c1cccn2
InChI1/C8H11N3O2S/c1-10-6-11(2)14(12,13)8-7(10)4-3-5-9-8/h3-5H,6H2,1-2H3
InChI_3D1S/C8H11N3O2S/c1-10-6-11(2)14(12,13)8-7(10)4-3-5-9-8/h3-5H,6H2,1-2H3
AuxInfo1/0/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;
DuplicatesCHEMBL101546
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