CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL105402 (5608)

Formula C₁₈H₁₃F₄NO₂

MW 351.31

InChIKey TUIQPUXBVZBEHM-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 38

Number_Heavy_Atoms 25

Number_Rings 3

Number_Bonds 40

Rotat_Bonds 3

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 3

HB_Donor 0

HB_Acceptor 2

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 4.38

logP 4.2334

PSA 37.38

MR 86.337

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -199.01057

PM7_Total_Energy_ev -5024.9125

PM7_Electronic_Energy_ev -34434.89361

PM7_Dipole_Debye 0.88111

PM7_Point_Group C2

PM7_HOMO_Energy_ev -9.698

PM7_LUMO_Energy_ev -2.324

PM7_COSMO_Area_square_ang 321.07

PM7_COSMO_Volue_cubic_ang 380.61

PM7_Electron_Affinity_ev 2.324

PM7_Ionization_Energy_ev 9.698

PM7_Energy_Gap_ev 7.374

PM7_Global_Hardness_ev 3.687

PM7_Global_Softness_ev 0.27122321670735017

PM7_Chemical_Potential_ev -6.011

PM7_Electronigativity_ev 6.011

PM7_Back_Donation_Energy_ev -0.92175

PM7_Electrophilicity_ev 4.899935042039599

OPENEYE_Name 2-(2,6-diethylphenyl)-4,5,6,7-tetrafluoro-isoindoline-1,3-dione

SMILES c1cc(c(c(c1)CC)N2C(=O)c3c(c(c(c(c3F)F)F)F)C2=O)CC

Canonical_SMILES CCc1cccc(c1N1C(=O)c2c(C1=O)c(F)c(c(c2F)F)F)CC

InChI 1/C18H13F4NO2/c1-3-8-6-5-7-9(4-2)16(8)23-17(24)10-11(18(23)25)13(20)15(22)14(21)12(10)19/h5-7H,3-4H2,1-2H3

InChI_3D 1S/C18H13F4NO2/c1-3-8-6-5-7-9(4-2)16(8)23-17(24)10-11(18(23)25)13(20)15(22)14(21)12(10)19/h5-7H,3-4H2,1-2H3

AuxInfo 1/0/N:15,16,17,18,1,2,3,6,7,4,5,9,10,11,12,8,13,14,22,23,24,25,19,20,21/E:(1,2)(3,4)(6,7)(8,9)(10,11)(12,13)(14,15)(17,18)(19,20)(21,22)(24,25)/rA:38nCCCCCCCCCCCCCCCCCCNOOFFFFHHHHHHHHHHHHH/rB:d1;s1;;d4;s2;d3;d6s7;s4;s5;d9;d10s11;s4;s5;;;s6s15;s7s16;s8s13s14;d13;d14;s9;s10;s11;s12;s1;s2;s3;s15;s15;s15;s16;s16;s16;s17;s17;s18;s18;/rC:7.0462,-.5034,0;6.5486,.3641,0;6.5488,-1.3709,0;1.736,0,0;1.736,-1.0071,0;5.5434,.364,0;5.5436,-1.371,0;5.0358,-.5035,0;.868,.5079,0;.868,-1.5037,0;;0,-1.0058,0;2.6938,.311,0;2.6938,-1.3184,0;4.1753,2.7496,0;4.5488,-3.106,0;4.6728,1.8821,0;5.0462,-2.2385,0;3.2858,-.5036,0;3.0029,1.262,0;3.0028,-2.2695,0;.868,1.5079,0;.8674,-2.5037,0;-.8675,.4975,0;-.8653,-1.507,0;7.5462,-.5034,0;6.7993,.7968,0;6.7994,-1.8035,0;3.7416,2.5008,0;4.6091,2.9983,0;3.9266,3.1833,0;4.115,-2.8573,0;4.9825,-3.3547,0;4.3001,-3.5398,0;4.2391,1.6334,0;5.1066,2.1308,0;4.6124,-1.9898,0;5.4799,-2.4872,0;

Duplicates CHEMBL105402

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105250-0000105499/CHEMBL105402.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105250-0000105499/CHEMBL105402.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105250-0000105499/CHEMBL105402.sdf

Formula	C₁₈H₁₃F₄NO₂
MW	351.31
InChIKey	TUIQPUXBVZBEHM-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	38
Number_Heavy_Atoms	25
Number_Rings	3
Number_Bonds	40
Rotat_Bonds	3
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	3
HB_Donor	0
HB_Acceptor	2
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	4.38
logP	4.2334
PSA	37.38
MR	86.337
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-199.01057
PM7_Total_Energy_ev	-5024.9125
PM7_Electronic_Energy_ev	-34434.89361
PM7_Dipole_Debye	0.88111
PM7_Point_Group	C2
PM7_HOMO_Energy_ev	-9.698
PM7_LUMO_Energy_ev	-2.324
PM7_COSMO_Area_square_ang	321.07
PM7_COSMO_Volue_cubic_ang	380.61
PM7_Electron_Affinity_ev	2.324
PM7_Ionization_Energy_ev	9.698
PM7_Energy_Gap_ev	7.374
PM7_Global_Hardness_ev	3.687
PM7_Global_Softness_ev	0.27122321670735017
PM7_Chemical_Potential_ev	-6.011
PM7_Electronigativity_ev	6.011
PM7_Back_Donation_Energy_ev	-0.92175
PM7_Electrophilicity_ev	4.899935042039599
OPENEYE_Name	2-(2,6-diethylphenyl)-4,5,6,7-tetrafluoro-isoindoline-1,3-dione
SMILES	c1cc(c(c(c1)CC)N2C(=O)c3c(c(c(c(c3F)F)F)F)C2=O)CC
Canonical_SMILES	CCc1cccc(c1N1C(=O)c2c(C1=O)c(F)c(c(c2F)F)F)CC
InChI	1/C18H13F4NO2/c1-3-8-6-5-7-9(4-2)16(8)23-17(24)10-11(18(23)25)13(20)15(22)14(21)12(10)19/h5-7H,3-4H2,1-2H3
InChI_3D	1S/C18H13F4NO2/c1-3-8-6-5-7-9(4-2)16(8)23-17(24)10-11(18(23)25)13(20)15(22)14(21)12(10)19/h5-7H,3-4H2,1-2H3
AuxInfo	1/0/N:15,16,17,18,1,2,3,6,7,4,5,9,10,11,12,8,13,14,22,23,24,25,19,20,21/E:(1,2)(3,4)(6,7)(8,9)(10,11)(12,13)(14,15)(17,18)(19,20)(21,22)(24,25)/rA:38nCCCCCCCCCCCCCCCCCCNOOFFFFHHHHHHHHHHHHH/rB:d1;s1;;d4;s2;d3;d6s7;s4;s5;d9;d10s11;s4;s5;;;s6s15;s7s16;s8s13s14;d13;d14;s9;s10;s11;s12;s1;s2;s3;s15;s15;s15;s16;s16;s16;s17;s17;s18;s18;/rC:7.0462,-.5034,0;6.5486,.3641,0;6.5488,-1.3709,0;1.736,0,0;1.736,-1.0071,0;5.5434,.364,0;5.5436,-1.371,0;5.0358,-.5035,0;.868,.5079,0;.868,-1.5037,0;;0,-1.0058,0;2.6938,.311,0;2.6938,-1.3184,0;4.1753,2.7496,0;4.5488,-3.106,0;4.6728,1.8821,0;5.0462,-2.2385,0;3.2858,-.5036,0;3.0029,1.262,0;3.0028,-2.2695,0;.868,1.5079,0;.8674,-2.5037,0;-.8675,.4975,0;-.8653,-1.507,0;7.5462,-.5034,0;6.7993,.7968,0;6.7994,-1.8035,0;3.7416,2.5008,0;4.6091,2.9983,0;3.9266,3.1833,0;4.115,-2.8573,0;4.9825,-3.3547,0;4.3001,-3.5398,0;4.2391,1.6334,0;5.1066,2.1308,0;4.6124,-1.9898,0;5.4799,-2.4872,0;
Duplicates	CHEMBL105402
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105250-0000105499/CHEMBL105402.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105250-0000105499/CHEMBL105402.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105250-0000105499/CHEMBL105402.sdf