CompChem-Database: details for selected entry

CHEMBL100293_p0 (314)

FormulaC10H15N3O2S
MW241.31
InChIKeyGRQFPHLGRKLGII-UHFFFAOYNA-N
Entry_Date2023-09-01
Net_Charge0
Number_Atoms31
Number_Heavy_Atoms16
Number_Rings2
Number_Bonds32
Rotat_Bonds3
Unbranched_Chain4
Chiral_Centers0
ONatoms5
HB_Donor1
HB_Acceptor3
OpenEye_HB_Donors1
OpenEye_HB_Acceptors3
Lipinski_HB_Donors1
Lipinski_HB_Acceptors5
Lipinski_Violations0
XLogP30
XLogP1.36
logP2.4121
PSA70.68
MR68.6897
ABS0.55
Solubilityvery
AggregatorPass
PM7_Heat_of_Formation_kcal_per_mol-45.00526
PM7_Total_Energy_ev-2756.44726
PM7_Electronic_Energy_ev-17796.16588
PM7_Dipole_Debye8.64
PM7_Point_GroupC1
PM7_HOMO_Energy_ev-9.343
PM7_LUMO_Energy_ev-0.622
PM7_COSMO_Area_square_ang252.15
PM7_COSMO_Volue_cubic_ang275.5
PM7_Electron_Affinity_ev0.622
PM7_Ionization_Energy_ev9.343
PM7_Energy_Gap_ev8.721
PM7_Global_Hardness_ev4.3605
PM7_Global_Softness_ev0.2293314986813439
PM7_Chemical_Potential_ev-4.9825
PM7_Electronigativity_ev4.9825
PM7_Back_Donation_Energy_ev-1.090125
PM7_Electrophilicity_ev2.8466123437679167
OPENEYE_Name4-butyl-2,3-dihydropyrido[4,3-e][1,2,4]thiadiazine 1,1-dioxide
SMILESc1cncc2c1N(CNS2(=O)=O)CCCC
Canonical_SMILESCCCCN1CNS(=O)(=O)c2c1ccnc2
InChI1/C10H15N3O2S/c1-2-3-6-13-8-12-16(14,15)10-7-11-5-4-9(10)13/h4-5,7,12H,2-3,6,8H2,1H3
InChI_3D1S/C10H15N3O2S/c1-2-3-6-13-8-12-16(14,15)10-7-11-5-4-9(10)13/h4-5,7,12H,2-3,6,8H2,1H3
AuxInfo1/0/N:7,8,9,1,2,10,3,6,4,5,11,12,13,14,15,16/E:(14,15)/CRV:16.6/rA:31cCCCCCCCCCCNNNOOSHHHHHHHHHHHHHHH/rB:d1;;s1;s3d4;;;s7;s8;s9;s2d3;s6;s4s6s10;;;s5s12d14d15;s1;s2;s3;s6;s6;s7;s7;s7;s8;s8;s9;s9;s10;s10;s12;/rC:.868,-.4978,0;;.868,1.5138,0;1.736,-.0012,0;1.7374,1.0057,0;3.4761,-.0036,0;2.5916,-4.5032,0;2.5944,-3.5032,0;2.5971,-2.5032,0;2.5999,-1.5032,0;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;3.9687,.0821,0;3.6456,-.474,0;2.0916,-4.5018,0;3.0916,-4.5046,0;2.5902,-5.0032,0;2.0944,-3.5018,0;3.0944,-3.5046,0;2.0971,-2.5018,0;3.0971,-2.5046,0;2.0999,-1.5018,0;3.0998,-1.5046,0;3.911,1.2524,0;
DuplicatesCHEMBL100293_p0
mol2_Path/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100250-0000100499/CHEMBL100293_p0.mol2
pdbqt_Path/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100250-0000100499/CHEMBL100293_p0.pdbqt
sdf_Path/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100250-0000100499/CHEMBL100293_p0.sdf