CHEMBL100390 (410) |
Formula | C18H9F8N3O |
MW | 435.29 |
InChIKey | SFTJFJURLPZEDE-LELJVTLKNA-N |
Entry_Date | 2023-09-01 |
Net_Charge | 0 |
Number_Atoms | 39 |
Number_Heavy_Atoms | 30 |
Number_Rings | 3 |
Number_Bonds | 41 |
Rotat_Bonds | 4 |
Unbranched_Chain | 1 |
Chiral_Centers | 0 |
ONatoms | 4 |
HB_Donor | 1 |
HB_Acceptor | 2 |
OpenEye_HB_Donors | 1 |
OpenEye_HB_Acceptors | 2 |
Lipinski_HB_Donors | 1 |
Lipinski_HB_Acceptors | 4 |
Lipinski_Violations | 1 |
XLogP3 | 0 |
XLogP | 5.17 |
logP | 5.5134 |
PSA | 46.92 |
MR | 87.6982 |
ABS | 0.55 |
Solubility | insoluble |
Aggregator | Pass |
PM7_Heat_of_Formation_kcal_per_mol | -315.98546 |
PM7_Total_Energy_ev | -6910.44755 |
PM7_Electronic_Energy_ev | -43471.9884 |
PM7_Dipole_Debye | 7.24823 |
PM7_Point_Group | C1 |
PM7_HOMO_Energy_ev | -9.383 |
PM7_LUMO_Energy_ev | -1.653 |
PM7_COSMO_Area_square_ang | 379.84 |
PM7_COSMO_Volue_cubic_ang | 420.55 |
PM7_Electron_Affinity_ev | 1.653 |
PM7_Ionization_Energy_ev | 9.383 |
PM7_Energy_Gap_ev | 7.73 |
PM7_Global_Hardness_ev | 3.865 |
PM7_Global_Softness_ev | 0.258732212160414 |
PM7_Chemical_Potential_ev | -5.518 |
PM7_Electronigativity_ev | 5.518 |
PM7_Back_Donation_Energy_ev | -0.96625 |
PM7_Electrophilicity_ev | 3.9389811125485124 |
OPENEYE_Name | ~{N}-[4-[3,5-bis(trifluoromethyl)pyrazol-1-yl]phenyl]-2,5-difluoro-benzamide |
SMILES | c1cc(ccc1n2c(cc(n2)C(F)(F)F)C(F)(F)F)NC(=O)c3cc(ccc3F)F |
Canonical_SMILES | Fc1ccc(c(c1)C(=O)Nc1ccc(cc1)n1nc(cc1C(F)(F)F)C(F)(F)F)F |
InChI | 1/C18H9F8N3O/c19-9-1-6-13(20)12(7-9)16(30)27-10-2-4-11(5-3-10)29-15(18(24,25)26)8-14(28-29)17(21,22)23/h1-8H,(H,27,30)/f/h27H |
InChI_3D | 1S/C18H9F8N3O/c19-9-1-6-13(20)12(7-9)16(30)27-10-2-4-11(5-3-10)29-15(18(24,25)26)8-14(28-29)17(21,22)23/h1-8H,(H,27,30) |
AuxInfo | 1/1/N:5,3,4,1,2,6,7,8,12,11,10,9,13,14,15,16,17,18,23,24,25,26,27,28,29,30,21,19,20,22/E:(2,3)(4,5)(21,22,23)(24,25,26)/F:m/E:m/rA:39nCCCCCCCCCCCCCCCCCCNNNOFFFFFFFFHHHHHHHHH/rB:;d1;s2;;d5;;;s7;s1d2;s3d4;s5d7;s6d9;s8;d8;s9;s14;s15;d14;s10s15s19;s11s16;d16;s12;s13;s17;s17;s17;s18;s18;s18;s1;s2;s3;s4;s5;s6;s7;s8;s21;/rC:3.1849,2.4687,0;3.7187,.8179,0;4.1413,2.778,0;4.6751,1.1272,0;8.9087,4.3275,0;8.7012,3.3439,0;7.211,4.6856,0;;7.0035,3.702,0;2.9784,1.4902,0;4.8913,2.1088,0;8.1625,4.9933,0;7.7476,3.0262,0;-.3065,.9518,0;1.0015,0,0;6.0521,3.3944,0;-1.2577,1.2604,0;1.5883,-.8097,0;.5008,1.5426,0;1.3133,.9518,0;5.8428,2.4165,0;5.3098,4.0645,0;8.3689,5.9718,0;7.5412,2.0477,0;-1.5663,.3092,0;-.9491,2.2116,0;-2.2089,1.5691,0;2.398,-.2229,0;.7786,-1.3965,0;2.1751,-1.6195,0;2.8133,2.8033,0;3.6133,.3291,0;4.2445,3.2673,0;5.0452,.791,0;9.3837,4.4834,0;9.0743,3.011,0;6.8394,5.0201,0;-.2944,-.4041,0;6.2139,2.0814,0; |
Duplicates | CHEMBL100390 |
mol2_Path | /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100250-0000100499/CHEMBL100390.mol2 |
pdbqt_Path | /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100250-0000100499/CHEMBL100390.pdbqt |
sdf_Path | /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100250-0000100499/CHEMBL100390.sdf |