CHEMBL101649_s0_p7 (1762) |
Formula | C12H18N3O2S |
MW | 268.35 |
InChIKey | BZUXTTKZBCVJRK-HWIUIKBENA-O |
Entry_Date | 2023-09-01 |
Net_Charge | 1 |
Number_Atoms | 36 |
Number_Heavy_Atoms | 18 |
Number_Rings | 3 |
Number_Bonds | 38 |
Rotat_Bonds | 1 |
Unbranched_Chain | 1 |
Chiral_Centers | 1 |
ONatoms | 5 |
HB_Donor | 2 |
HB_Acceptor | 2 |
OpenEye_HB_Donors | 3 |
OpenEye_HB_Acceptors | 2 |
Lipinski_HB_Donors | 3 |
Lipinski_HB_Acceptors | 5 |
Lipinski_Violations | 0 |
XLogP3 | 0 |
XLogP | 2.26 |
logP | 2.6585 |
PSA | 80.72 |
MR | 76.9901 |
ABS | 0.55 |
Solubility | highly |
Aggregator | Pass |
PM7_Heat_of_Formation_kcal_per_mol | 97.6748 |
PM7_Total_Energy_ev | -3036.39362 |
PM7_Electronic_Energy_ev | -21505.94407 |
PM7_Dipole_Debye | 13.62494 |
PM7_Point_Group | C1 |
PM7_HOMO_Energy_ev | -13.656 |
PM7_LUMO_Energy_ev | -5.386 |
PM7_COSMO_Area_square_ang | 270.75 |
PM7_COSMO_Volue_cubic_ang | 302.03 |
PM7_Electron_Affinity_ev | 5.386 |
PM7_Ionization_Energy_ev | 13.656 |
PM7_Energy_Gap_ev | 8.27 |
PM7_Global_Hardness_ev | 4.135 |
PM7_Global_Softness_ev | 0.2418379685610641 |
PM7_Chemical_Potential_ev | -9.521 |
PM7_Electronigativity_ev | 9.521 |
PM7_Back_Donation_Energy_ev | -1.03375 |
PM7_Electrophilicity_ev | 10.961238331318016 |
OPENEYE_Name | (3~{S})-3-cyclohexyl-3,4-dihydro-2~{H}-pyrido[4,3-e][1,2,4]thiadiazin-7-ium 1,1-dioxide |
SMILES | c1c[nH+]cc2c1NC(NS2(=O)=O)C3CCCCC3 |
Canonical_SMILES | O=S1(=O)N[C@H](Nc2c1c[nH+]cc2)C1CCCCC1 |
InChI | 1/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_3D | 1S/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 |
AuxInfo | 1/1/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; |
Duplicates | CHEMBL101649_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 |