CHEMBL100342_p7 (366) |
Formula | C7H8N3O2S |
MW | 198.22 |
InChIKey | NKKREMMBGZRZTR-YTAWKVFKNA-O |
Entry_Date | 2023-09-01 |
Net_Charge | 1 |
Number_Atoms | 21 |
Number_Heavy_Atoms | 13 |
Number_Rings | 2 |
Number_Bonds | 22 |
Rotat_Bonds | 0 |
Unbranched_Chain | 1 |
Chiral_Centers | 0 |
ONatoms | 5 |
HB_Donor | 1 |
HB_Acceptor | 2 |
OpenEye_HB_Donors | 2 |
OpenEye_HB_Acceptors | 2 |
Lipinski_HB_Donors | 2 |
Lipinski_HB_Acceptors | 5 |
Lipinski_Violations | 0 |
XLogP3 | 0 |
XLogP | 1.23 |
logP | 0.6877 |
PSA | 81.05 |
MR | 55.3634 |
ABS | 0.55 |
Solubility | very |
Aggregator | Pass |
PM7_Heat_of_Formation_kcal_per_mol | 136.42178 |
PM7_Total_Energy_ev | -2286.07092 |
PM7_Electronic_Energy_ev | -12518.51722 |
PM7_Dipole_Debye | 13.40607 |
PM7_Point_Group | Cs |
PM7_HOMO_Energy_ev | -14.181 |
PM7_LUMO_Energy_ev | -5.971 |
PM7_COSMO_Area_square_ang | 197.77 |
PM7_COSMO_Volue_cubic_ang | 203.54 |
PM7_Electron_Affinity_ev | 5.971 |
PM7_Ionization_Energy_ev | 14.181 |
PM7_Energy_Gap_ev | 8.21 |
PM7_Global_Hardness_ev | 4.105 |
PM7_Global_Softness_ev | 0.243605359317905 |
PM7_Chemical_Potential_ev | -10.076 |
PM7_Electronigativity_ev | 10.076 |
PM7_Back_Donation_Energy_ev | -1.02625 |
PM7_Electrophilicity_ev | 12.366111571254567 |
OPENEYE_Name | 3-methyl-4~{H}-pyrido[4,3-e][1,2,4]thiadiazin-7-ium 1,1-dioxide |
SMILES | c1c[nH+]cc2c1NC(=NS2(=O)=O)C |
Canonical_SMILES | CC1=NS(=O)(=O)c2c(N1)cc[nH+]c2 |
InChI | 1/C7H7N3O2S/c1-5-9-6-2-3-8-4-7(6)13(11,12)10-5/h2-4H,1H3,(H,9,10)/p+1/fC7H8N3O2S/h8-9H/q+1 |
InChI_3D | 1S/C7H7N3O2S/c1-5-9-6-2-3-8-4-7(6)13(11,12)10-5/h2-4H,1H3,(H,9,10)/p+1 |
AuxInfo | 1/1/N:7,1,2,3,6,4,5,8,10,9,11,12,13/E:(11,12)/F:m/E:m/CRV:13.6/rA:21nCCCCCCCN+NNOOSHHHHHHHH/rB:d1;;s1;s3d4;;s6;s2d3;d6;s4s6;;;s5s9d11d12;s1;s2;s3;s7;s7;s7;s10;s8;/rC:.868,-.4978,0;;.868,1.5138,0;1.736,-.0012,0;1.7374,1.0057,0;3.4761,-.0036,0;4.3408,-.5059,0;0,1.0057,0;3.4774,1.0034,0;2.6026,-.5032,0;1.9614,2.2761,0;3.2488,2.2763,0;2.6052,1.5109,0;.8677,-.9978,0;-.4327,-.2506,0;.8678,2.0138,0;4.5919,-.0736,0;4.0896,-.9383,0;4.7731,-.7571,0;2.6012,-1.0032,0;-.4338,1.2544,0; |
Duplicates | CHEMBL100342_p7 |
mol2_Path | /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100250-0000100499/CHEMBL100342_p7.mol2 |
pdbqt_Path | /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100250-0000100499/CHEMBL100342_p7.pdbqt |
sdf_Path | /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100250-0000100499/CHEMBL100342_p7.sdf |