CompChem-Database: details for selected entry

CHEMBL100350 (375)

FormulaC18H10ClF6N3O
MW433.75
InChIKeyYXIFDERYVOQAKL-HXTKINSTNA-N
Entry_Date2023-09-01
Net_Charge0
Number_Atoms39
Number_Heavy_Atoms29
Number_Rings3
Number_Bonds41
Rotat_Bonds4
Unbranched_Chain1
Chiral_Centers0
ONatoms4
HB_Donor1
HB_Acceptor2
OpenEye_HB_Donors1
OpenEye_HB_Acceptors2
Lipinski_HB_Donors1
Lipinski_HB_Acceptors4
Lipinski_Violations1
XLogP30
XLogP5.18
logP5.8886
PSA46.92
MR92.7922
ABS0.55
Solubilityinsoluble
AggregatorPass
PM7_Heat_of_Formation_kcal_per_mol-243.76444
PM7_Total_Energy_ev-6260.11481
PM7_Electronic_Energy_ev-40149.326
PM7_Dipole_Debye5.5571
PM7_Point_GroupC1
PM7_HOMO_Energy_ev-9.439
PM7_LUMO_Energy_ev-1.503
PM7_COSMO_Area_square_ang389.28
PM7_COSMO_Volue_cubic_ang429.16
PM7_Electron_Affinity_ev1.503
PM7_Ionization_Energy_ev9.439
PM7_Energy_Gap_ev7.936
PM7_Global_Hardness_ev3.968
PM7_Global_Softness_ev0.25201612903225806
PM7_Chemical_Potential_ev-5.471
PM7_Electronigativity_ev5.471
PM7_Back_Donation_Energy_ev-0.992
PM7_Electrophilicity_ev3.7716533518145163
OPENEYE_Name~{N}-[4-[3,5-bis(trifluoromethyl)pyrazol-1-yl]phenyl]-4-chloro-benzamide
SMILESc1cc(ccc1C(=O)Nc2ccc(cc2)n3c(cc(n3)C(F)(F)F)C(F)(F)F)Cl
Canonical_SMILESClc1ccc(cc1)C(=O)Nc1ccc(cc1)n1nc(cc1C(F)(F)F)C(F)(F)F
InChI1/C18H10ClF6N3O/c19-11-3-1-10(2-4-11)16(29)26-12-5-7-13(8-6-12)28-15(18(23,24)25)9-14(27-28)17(20,21)22/h1-9H,(H,26,29)/f/h26H
InChI_3D1S/C18H10ClF6N3O/c19-11-3-1-10(2-4-11)16(29)26-12-5-7-13(8-6-12)28-15(18(23,24)25)9-14(27-28)17(20,21)22/h1-9H,(H,26,29)
AuxInfo1/1/N:1,2,7,8,5,6,3,4,9,10,13,12,11,14,15,16,17,18,29,23,24,25,26,27,28,21,19,20,22/E:(1,2)(3,4)(5,6)(7,8)(20,21,22)(23,24,25)/F:m/E:m/rA:39nCCCCCCCCCCCCCCCCCCNNNOFFFFFFClHHHHHHHHHH/rB:;;;d3;s4;d1;s2;;s1d2;s3d4;s5d6;s7d8;s9;d9;s10;s14;s15;d14;s11s15s19;s12s16;d16;s17;s17;s17;s18;s18;s18;s13;s1;s2;s3;s4;s5;s6;s7;s8;s9;s21;/rC:7.21,4.6805,0;7.7438,3.0297,0;3.1849,2.4687,0;3.7187,.8179,0;4.1413,2.778,0;4.6751,1.1272,0;8.1664,4.9898,0;8.7003,3.339,0;;7.0035,3.702,0;2.9784,1.4902,0;4.8913,2.1088,0;8.9164,4.3206,0;-.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;-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;9.8679,4.6283,0;6.8384,5.0151,0;7.6385,2.5409,0;2.8133,2.8033,0;3.6133,.3291,0;4.2445,3.2673,0;5.0452,.791,0;8.2696,5.479,0;9.0704,3.0028,0;-.2944,-.4041,0;6.2139,2.0814,0;
DuplicatesCHEMBL100350
mol2_Path/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100250-0000100499/CHEMBL100350.mol2
pdbqt_Path/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100250-0000100499/CHEMBL100350.pdbqt
sdf_Path/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100250-0000100499/CHEMBL100350.sdf