CHEMBL100435_p7 (458) |
Formula | C20H25ClFN7O4S |
MW | 513.98 |
InChIKey | RMAFVERHFCLJIF-ARTUVTOENA-P |
Entry_Date | 2023-09-01 |
Net_Charge | 2 |
Number_Atoms | 59 |
Number_Heavy_Atoms | 34 |
Number_Rings | 3 |
Number_Bonds | 61 |
Rotat_Bonds | 9 |
Unbranched_Chain | 4 |
Chiral_Centers | 0 |
ONatoms | 11 |
HB_Donor | 4 |
HB_Acceptor | 3 |
OpenEye_HB_Donors | 8 |
OpenEye_HB_Acceptors | 3 |
Lipinski_HB_Donors | 6 |
Lipinski_HB_Acceptors | 11 |
Lipinski_Violations | 3 |
XLogP3 | 0 |
XLogP | 1.14 |
logP | 4.6941 |
PSA | 195.86 |
MR | 138.963 |
ABS | 0.17 |
Solubility | soluble |
Aggregator | Pass |
PM7_Heat_of_Formation_kcal_per_mol | 216.91713 |
PM7_Total_Energy_ev | -6171.86311 |
PM7_Electronic_Energy_ev | -58787.52382 |
PM7_Dipole_Debye | 22.41694 |
PM7_Point_Group | C1 |
PM7_HOMO_Energy_ev | -14.078 |
PM7_LUMO_Energy_ev | -8.119 |
PM7_COSMO_Area_square_ang | 401.8 |
PM7_COSMO_Volue_cubic_ang | 551.44 |
PM7_Electron_Affinity_ev | 8.119 |
PM7_Ionization_Energy_ev | 14.078 |
PM7_Energy_Gap_ev | 5.959 |
PM7_Global_Hardness_ev | 2.9795 |
PM7_Global_Softness_ev | 0.33562678301728477 |
PM7_Chemical_Potential_ev | -11.0985 |
PM7_Electronigativity_ev | 11.0985 |
PM7_Back_Donation_Energy_ev | -0.744875 |
PM7_Electrophilicity_ev | 20.670700159422722 |
OPENEYE_Name | 4-[2-[2-chloro-4-(4,6-diamino-2,2-dimethyl-1,3,5-triazine-3,5-diium-1-yl)phenoxy]ethylcarbamoylamino]benzenesulfonyl fluoride |
SMILES | c1cc(c(cc1N2C(=[NH+]C(=[NH+]C2(C)C)N)N)Cl)OCCNC(=O)Nc3ccc(cc3)S(=O)(=O)F |
Canonical_SMILES | O=C(Nc1ccc(cc1)S(=O)(=O)F)NCCOc1ccc(cc1Cl)N1C(=[NH]C(=[NH]C1(C)C)N)N |
InChI | 1/C20H23ClFN7O4S/c1-20(2)28-17(23)27-18(24)29(20)13-5-8-16(15(21)11-13)33-10-9-25-19(30)26-12-3-6-14(7-4-12)34(22,31)32/h3-8,11H,9-10H2,1-2H3,(H2,25,26,30)(H4,23,24,27,28)/p+2/fC20H25ClFN7O4S/h25-28H,23-24H2/q+2 |
InChI_3D | 1S/C20H25ClFN7O4S/c1-20(2)28-17(23)27-18(24)29(20)13-5-8-16(15(21)11-13)33-10-9-25-19(30)26-12-3-6-14(7-4-12)34(22,31)32/h3-8,11,27-28H,9-10,23-24H2,1-2H3,(H2,25,26,30) |
AuxInfo | 1/1/N:17,18,2,3,1,5,6,4,19,20,7,9,8,11,12,10,13,14,15,16,34,32,24,25,27,26,22,21,23,28,29,30,31,33/E:(1,2)(3,4)(6,7)(31,32)/F:m/E:m/CRV:34.6/rA:59nCCCCCCCCCCCCCCCCCCCCN+N+NNNNNOOOOFSClHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d1;d2;s3;;s1d7;s2d3;s4;s5d6;s7d10;;;;;s16;s16;;s19;d13s16;s13d14;s8s14s16;s13;s14;s9s15;s15s19;d15;;;s10s20;;s11d29d30s32;s12;s1;s2;s3;s4;s5;s6;s7;s17;s17;s17;s18;s18;s18;s19;s19;s20;s20;s24;s24;s25;s25;s26;s27;s21;s22;/rC:4.1168,-1.3849,0;8.4351,1.1201,0;10.1701,1.1252,0;4.9843,-1.8824,0;8.4321,2.1253,0;10.1671,2.1304,0;3.2493,-2.8876,0;3.2493,-1.8824,0;9.3041,.6252,0;4.9843,-2.8876,0;9.2981,2.6356,0;4.1168,-3.3953,0;;.8675,-1.5027,0;8.4425,-.8774,0;1.735,0,0;2.34,1.6421,0;2.7195,-.1756,0;7.5809,-2.3799,0;6.7163,-2.8825,0;.8675,.5077,0;0,-1.0052,0;1.735,-1.0052,0;-.8675,.4974,0;.8675,-2.5027,0;9.307,-.3748,0;8.4454,-1.8774,0;7.575,-.3799,0;8.2952,3.6326,0;10.2952,3.6385,0;5.8518,-3.385,0;9.2922,4.6355,0;9.2952,3.6356,0;4.1168,-4.3953,0;4.1168,-.8849,0;8.0032,.8682,0;10.6035,.8759,0;5.4169,-1.6318,0;7.9976,2.3727,0;10.6001,2.3804,0;2.8155,-3.1363,0;1.8708,1.815,0;2.8092,1.4692,0;2.5129,2.1113,0;2.8073,.3166,0;2.6317,-.6678,0;3.2117,-.2634,0;7.3296,-1.9477,0;7.8321,-2.8122,0;6.9676,-3.3148,0;6.465,-2.4502,0;-1.2998,.2462,0;-.869,.9974,0;1.3005,-2.7527,0;.4345,-2.7527,0;9.7408,-.6236,0;8.8792,-2.1261,0;.8675,1.0077,0;-.4326,-1.2558,0; |
Duplicates | CHEMBL100435_p7 |
mol2_Path | /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100250-0000100499/CHEMBL100435_p7.mol2 |
pdbqt_Path | /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100250-0000100499/CHEMBL100435_p7.pdbqt |
sdf_Path | /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100250-0000100499/CHEMBL100435_p7.sdf |