CompChem-Database: details for selected entry

CHEMBL100342_p0 (365)

FormulaC7H7N3O2S
MW197.21
InChIKeyNKKREMMBGZRZTR-BGGKNDAXNA-N
Entry_Date2023-09-01
Net_Charge0
Number_Atoms20
Number_Heavy_Atoms13
Number_Rings2
Number_Bonds21
Rotat_Bonds0
Unbranched_Chain1
Chiral_Centers0
ONatoms5
HB_Donor1
HB_Acceptor3
OpenEye_HB_Donors1
OpenEye_HB_Acceptors3
Lipinski_HB_Donors1
Lipinski_HB_Acceptors5
Lipinski_Violations0
XLogP30
XLogP0.57
logP1.2686
PSA79.8
MR54.4687
ABS0.55
Solubilityvery
AggregatorPass
PM7_Heat_of_Formation_kcal_per_mol-22.1779
PM7_Total_Energy_ev-2279.62668
PM7_Electronic_Energy_ev-12229.00725
PM7_Dipole_Debye9.6882
PM7_Point_GroupCs
PM7_HOMO_Energy_ev-10.227
PM7_LUMO_Energy_ev-1.104
PM7_COSMO_Area_square_ang196.05
PM7_COSMO_Volue_cubic_ang201.74
PM7_Electron_Affinity_ev1.104
PM7_Ionization_Energy_ev10.227
PM7_Energy_Gap_ev9.123
PM7_Global_Hardness_ev4.5615
PM7_Global_Softness_ev0.21922613175490518
PM7_Chemical_Potential_ev-5.6655
PM7_Electronigativity_ev5.6655
PM7_Back_Donation_Energy_ev-1.140375
PM7_Electrophilicity_ev3.518348158500493
OPENEYE_Name3-methyl-4~{H}-pyrido[4,3-e][1,2,4]thiadiazine 1,1-dioxide
SMILESc1cncc2c1NC(=NS2(=O)=O)C
Canonical_SMILESCC1=NS(=O)(=O)c2c(N1)ccnc2
InChI1/C7H7N3O2S/c1-5-9-6-2-3-8-4-7(6)13(11,12)10-5/h2-4H,1H3,(H,9,10)/f/h9H
InChI_3D1S/C7H7N3O2S/c1-5-9-6-2-3-8-4-7(6)13(11,12)10-5/h2-4H,1H3,(H,9,10)
AuxInfo1/1/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:20nCCCCCCCNNNOOSHHHHHHH/rB:d1;;s1;s3d4;;s6;s2d3;d6;s4s6;;;s5s9d11d12;s1;s2;s3;s7;s7;s7;s10;/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;
DuplicatesCHEMBL100342_p0
mol2_Path/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100250-0000100499/CHEMBL100342_p0.mol2
pdbqt_Path/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100250-0000100499/CHEMBL100342_p0.pdbqt
sdf_Path/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100250-0000100499/CHEMBL100342_p0.sdf