CHEMBL100266_p0 (289) |
Formula | C13H17N5O6S3 |
MW | 435.49 |
InChIKey | IIOQCHDSPPQIPA-RLKILGABNA-N |
Entry_Date | 2023-09-01 |
Net_Charge | 0 |
Number_Atoms | 44 |
Number_Heavy_Atoms | 27 |
Number_Rings | 2 |
Number_Bonds | 45 |
Rotat_Bonds | 9 |
Unbranched_Chain | 3 |
Chiral_Centers | 0 |
ONatoms | 11 |
HB_Donor | 2 |
HB_Acceptor | 7 |
OpenEye_HB_Donors | 3 |
OpenEye_HB_Acceptors | 8 |
Lipinski_HB_Donors | 2 |
Lipinski_HB_Acceptors | 11 |
Lipinski_Violations | 1 |
XLogP3 | 0 |
XLogP | 0.54 |
logP | 2.6396 |
PSA | 206.65 |
MR | 96.6136 |
ABS | 0.55 |
Solubility | highly |
Aggregator | Pass |
PM7_Heat_of_Formation_kcal_per_mol | -134.41556 |
PM7_Total_Energy_ev | -5057.02559 |
PM7_Electronic_Energy_ev | -41071.91266 |
PM7_Dipole_Debye | 1.43846 |
PM7_Point_Group | C1 |
PM7_HOMO_Energy_ev | -9.729 |
PM7_LUMO_Energy_ev | -2.097 |
PM7_COSMO_Area_square_ang | 350.12 |
PM7_COSMO_Volue_cubic_ang | 461.67 |
PM7_Electron_Affinity_ev | 2.097 |
PM7_Ionization_Energy_ev | 9.729 |
PM7_Energy_Gap_ev | 7.632 |
PM7_Global_Hardness_ev | 3.816 |
PM7_Global_Softness_ev | 0.2620545073375262 |
PM7_Chemical_Potential_ev | -5.913 |
PM7_Electronigativity_ev | 5.913 |
PM7_Back_Donation_Energy_ev | -0.954 |
PM7_Electrophilicity_ev | 4.581180424528302 |
OPENEYE_Name | 2-(dimethylamino)ethyl 3-[(5-sulfamoyl-1,3,4-thiadiazol-2-yl)sulfamoyl]benzoate |
SMILES | c1cc(cc(c1)S(=O)(=O)Nc2nnc(s2)S(=O)(=O)N)C(=O)OCCN(C)C |
Canonical_SMILES | CN(CCOC(=O)c1cccc(c1)S(=O)(=O)Nc1nnc(s1)S(=O)(=O)N)C |
InChI | 1/C13H17N5O6S3/c1-18(2)6-7-24-11(19)9-4-3-5-10(8-9)27(22,23)17-12-15-16-13(25-12)26(14,20)21/h3-5,8H,6-7H2,1-2H3,(H,15,17)(H2,14,20,21)/f/h17H,14H2 |
InChI_3D | 1S/C13H17N5O6S3/c1-18(2)6-7-24-11(19)9-4-3-5-10(8-9)27(22,23)17-12-15-16-13(25-12)26(14,20)21/h3-5,8H,6-7H2,1-2H3,(H,15,17)(H2,14,20,21) |
AuxInfo | 1/1/N:10,11,1,2,3,12,13,4,5,6,9,7,8,16,14,15,17,18,19,22,23,20,21,24,25,27,26/E:(1,2)(20,21)(22,23)/F:m/E:m/CRV:26.6,27.6/rA:44nCCCCCCCCCCCCCNNNNNOOOOOOSSSHHHHHHHHHHHHHHHHH/rB:d1;s1;;s2d4;d3s4;;;s5;;;;s12;d7;d8s14;;s7;s10s11s12;d9;;;;;s9s13;s7s8;s6s17d20d21;s8s16d22d23;s1;s2;s3;s4;s10;s10;s10;s11;s11;s11;s12;s12;s13;s13;s16;s16;s17;/rC:4.1402,-1.4027,0;3.928,-2.38,0;3.3941,-.729,0;2.2313,-2.0168,0;2.9774,-2.6904,0;2.4359,-1.0327,0;;-1.6198,0,0;2.7695,-3.6686,0;3.6323,-7.9412,0;1.9381,-7.5812,0;3.097,-6.294,0;3.3049,-5.3158,0;-.3118,-.9518,0;-1.3133,-.9518,0;-3.5222,.6173,0;.9515,.3077,0;2.8891,-7.2722,0;1.8185,-3.9776,0;2.3639,.3797,0;1.0235,-1.1047,0;-2.8796,-.6426,0;-2.2624,1.2598,0;3.5127,-4.3377,0;-.8125,.5908,0;1.6937,-.3625,0;-2.571,.3086,0;4.6161,-1.2495,0;4.2991,-2.7151,0;3.5002,-.2404,0;1.7561,-2.172,0;3.2978,-8.3128,0;3.9669,-7.5697,0;4.0039,-8.2758,0;2.0926,-8.0567,0;1.7836,-7.1057,0;1.4626,-7.7357,0;3.5861,-6.3979,0;2.6079,-6.1901,0;2.8158,-5.2119,0;3.7939,-5.4198,0;-3.8936,.2825,0;-3.6263,1.1063,0;1.0561,.7966,0; |
Duplicates | CHEMBL100266_p0 |
mol2_Path | /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100250-0000100499/CHEMBL100266_p0.mol2 |
pdbqt_Path | /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100250-0000100499/CHEMBL100266_p0.pdbqt |
sdf_Path | /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100250-0000100499/CHEMBL100266_p0.sdf |