CompChem-Database: details for selected entry

CHEMBL100364_p0 (385)

FormulaC9H13N3O2S
MW227.28
InChIKeyINLHMXTXGDWPNG-UHFFFAOYNA-N
Entry_Date2023-09-01
Net_Charge0
Number_Atoms28
Number_Heavy_Atoms15
Number_Rings2
Number_Bonds29
Rotat_Bonds1
Unbranched_Chain1
Chiral_Centers0
ONatoms5
HB_Donor1
HB_Acceptor3
OpenEye_HB_Donors1
OpenEye_HB_Acceptors3
Lipinski_HB_Donors1
Lipinski_HB_Acceptors5
Lipinski_Violations0
XLogP30
XLogP0.66
logP2.0204
PSA70.68
MR63.8827
ABS0.55
Solubilityvery
AggregatorPass
PM7_Heat_of_Formation_kcal_per_mol-43.43504
PM7_Total_Energy_ev-2606.64339
PM7_Electronic_Energy_ev-16396.78149
PM7_Dipole_Debye7.58402
PM7_Point_GroupC1
PM7_HOMO_Energy_ev-9.329
PM7_LUMO_Energy_ev-0.535
PM7_COSMO_Area_square_ang228.73
PM7_COSMO_Volue_cubic_ang251.6
PM7_Electron_Affinity_ev0.535
PM7_Ionization_Energy_ev9.329
PM7_Energy_Gap_ev8.794
PM7_Global_Hardness_ev4.397
PM7_Global_Softness_ev0.22742779167614283
PM7_Chemical_Potential_ev-4.932
PM7_Electronigativity_ev4.932
PM7_Back_Donation_Energy_ev-1.09925
PM7_Electrophilicity_ev2.766047759836252
OPENEYE_Name(2~{R})-2-isopropyl-3,4-dihydropyrido[4,3-e][1,2,4]thiadiazine 1,1-dioxide
SMILESc1cncc2c1NCN(S2(=O)=O)C(C)C
Canonical_SMILESCC(N1CNc2c(S1(=O)=O)cncc2)C
InChI1/C9H13N3O2S/c1-7(2)12-6-11-8-3-4-10-5-9(8)15(12,13)14/h3-5,7,11H,6H2,1-2H3
InChI_3D1S/C9H13N3O2S/c1-7(2)12-6-11-8-3-4-10-5-9(8)15(12,13)14/h3-5,7,11H,6H2,1-2H3
AuxInfo1/0/N:7,8,1,2,3,6,9,4,5,10,11,12,13,14,15/E:(1,2)(13,14)/CRV:15.6/rA:28cCCCCCCCCCNNNOOSHHHHHHHHHHHHH/rB:d1;;s1;s3d4;;;;s7s8;s2d3;s4s6;s6s9;;;s5s12d13d14;s1;s2;s3;s6;s6;s7;s7;s7;s8;s8;s8;s9;s11;/rC:.868,-.4978,0;;.868,1.5138,0;1.736,-.0012,0;1.7374,1.0057,0;3.4761,-.0036,0;5.2118,1.9994,0;4.8426,.6342,0;4.3446,1.5014,0;0,1.0057,0;2.6026,-.5032,0;3.4774,1.0034,0;1.9614,2.2761,0;3.2488,2.2763,0;2.6052,1.5109,0;.8677,-.9978,0;-.4327,-.2506,0;.8678,2.0138,0;3.9687,.0821,0;3.6456,-.474,0;4.9628,2.433,0;5.4608,1.5658,0;5.6454,2.2483,0;5.2762,.8832,0;4.409,.3852,0;5.0916,.2006,0;4.0956,1.935,0;2.6012,-1.0032,0;
DuplicatesCHEMBL100364_p0
mol2_Path/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100250-0000100499/CHEMBL100364_p0.mol2
pdbqt_Path/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100250-0000100499/CHEMBL100364_p0.pdbqt
sdf_Path/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100250-0000100499/CHEMBL100364_p0.sdf