CompChem-Database: details for selected entry

CHEMBL101649_s0_p7 (1762)

FormulaC12H18N3O2S
MW268.35
InChIKeyBZUXTTKZBCVJRK-HWIUIKBENA-O
Entry_Date2023-09-01
Net_Charge1
Number_Atoms36
Number_Heavy_Atoms18
Number_Rings3
Number_Bonds38
Rotat_Bonds1
Unbranched_Chain1
Chiral_Centers1
ONatoms5
HB_Donor2
HB_Acceptor2
OpenEye_HB_Donors3
OpenEye_HB_Acceptors2
Lipinski_HB_Donors3
Lipinski_HB_Acceptors5
Lipinski_Violations0
XLogP30
XLogP2.26
logP2.6585
PSA80.72
MR76.9901
ABS0.55
Solubilityhighly
AggregatorPass
PM7_Heat_of_Formation_kcal_per_mol97.6748
PM7_Total_Energy_ev-3036.39362
PM7_Electronic_Energy_ev-21505.94407
PM7_Dipole_Debye13.62494
PM7_Point_GroupC1
PM7_HOMO_Energy_ev-13.656
PM7_LUMO_Energy_ev-5.386
PM7_COSMO_Area_square_ang270.75
PM7_COSMO_Volue_cubic_ang302.03
PM7_Electron_Affinity_ev5.386
PM7_Ionization_Energy_ev13.656
PM7_Energy_Gap_ev8.27
PM7_Global_Hardness_ev4.135
PM7_Global_Softness_ev0.2418379685610641
PM7_Chemical_Potential_ev-9.521
PM7_Electronigativity_ev9.521
PM7_Back_Donation_Energy_ev-1.03375
PM7_Electrophilicity_ev10.961238331318016
OPENEYE_Name(3~{S})-3-cyclohexyl-3,4-dihydro-2~{H}-pyrido[4,3-e][1,2,4]thiadiazin-7-ium 1,1-dioxide
SMILESc1c[nH+]cc2c1NC(NS2(=O)=O)C3CCCCC3
Canonical_SMILESO=S1(=O)N[C@H](Nc2c1c[nH+]cc2)C1CCCCC1
InChI1/C12H17N3O2S/c16-18(17)11-8-13-7-6-10(11)14-12(15-18)9-4-2-1-3-5-9/h6-9,12,14-15H,1-5H2/p+1/fC12H18N3O2S/h13H/q+1
InChI_3D1S/C12H17N3O2S/c16-18(17)11-8-13-7-6-10(11)14-12(15-18)9-4-2-1-3-5-9/h6-9,12,14-15H,1-5H2/p+1/t12-/m0/s1
AuxInfo1/1/N:6,7,8,9,10,1,2,3,11,4,5,12,13,14,15,16,17,18/E:(2,3)(4,5)(16,17)/F:m/E:m/CRV:18.6/rA:36cCCCCCCCCCCCCN+NNOOSHHHHHHHHHHHHHHHHHH/rB:d1;;s1;s3d4;;s6;s6;s7;s8;s9s10;s11;s2d3;s4s12;s12;;;s5s15d16d17;s1;s2;s3;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s12;s14;s15;s13;/rC:.868,-.4978,0;;.868,1.5138,0;1.736,-.0012,0;1.7374,1.0057,0;6.937,-.716,0;6.0703,-1.2149,0;6.9441,.284,0;5.2019,-.7087,0;6.0757,.7902,0;5.2002,.2965,0;3.4761,-.0036,0;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;7.4299,-.6317,0;7.1065,-1.1864,0;6.3909,-1.5986,0;5.7477,-1.5969,0;7.1175,.753,0;7.436,.1942,0;5.0299,-1.1781,0;4.7095,-.6217,0;5.7574,1.1759,0;6.3994,1.1713,0;5.0321,.7674,0;3.6456,-.474,0;2.6012,-1.0032,0;3.911,1.2524,0;-.4338,1.2544,0;
DuplicatesCHEMBL101649_s0_p7
mol2_Path/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101500-0000101749/CHEMBL101649_s0_p7.mol2
pdbqt_Path/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101500-0000101749/CHEMBL101649_s0_p7.pdbqt
sdf_Path/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101500-0000101749/CHEMBL101649_s0_p7.sdf