CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL105416 (5622)

Formula C₁₆H₉F₄NO₂

MW 323.25

InChIKey JFXWPBYKWIPVRZ-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 32

Number_Heavy_Atoms 23

Number_Rings 3

Number_Bonds 34

Rotat_Bonds 1

Unbranched_Chain 1

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 3.66

logP 3.7254

PSA 37.38

MR 76.723

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -188.48141

PM7_Total_Energy_ev -4725.05875

PM7_Electronic_Energy_ev -29574.92012

PM7_Dipole_Debye 0.8593

PM7_Point_Group C2

PM7_HOMO_Energy_ev -9.633

PM7_LUMO_Energy_ev -2.34

PM7_COSMO_Area_square_ang 290.76

PM7_COSMO_Volue_cubic_ang 331.38

PM7_Electron_Affinity_ev 2.34

PM7_Ionization_Energy_ev 9.633

PM7_Energy_Gap_ev 7.293

PM7_Global_Hardness_ev 3.6465

PM7_Global_Softness_ev 0.2742355683532154

PM7_Chemical_Potential_ev -5.9865

PM7_Electronigativity_ev 5.9865

PM7_Back_Donation_Energy_ev -0.911625

PM7_Electrophilicity_ev 4.914052139037433

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

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

Canonical_SMILES Cc1cccc(c1N1C(=O)c2c(C1=O)c(F)c(c(c2F)F)F)C

InChI 1/C16H9F4NO2/c1-6-4-3-5-7(2)14(6)21-15(22)8-9(16(21)23)11(18)13(20)12(19)10(8)17/h3-5H,1-2H3

InChI_3D 1S/C16H9F4NO2/c1-6-4-3-5-7(2)14(6)21-15(22)8-9(16(21)23)11(18)13(20)12(19)10(8)17/h3-5H,1-2H3

AuxInfo 1/0/N:15,16,1,2,3,6,7,4,5,9,10,11,12,8,13,14,20,21,22,23,17,18,19/E:(1,2)(4,5)(6,7)(8,9)(10,11)(12,13)(15,16)(17,18)(19,20)(22,23)/rA:32nCCCCCCCCCCCCCCCCNOOFFFFHHHHHHHHH/rB:d1;s1;;d4;s2;d3;d6s7;s4;s5;d9;d10s11;s4;s5;s6;s7;s8s13s14;d13;d14;s9;s10;s11;s12;s1;s2;s3;s15;s15;s15;s16;s16;s16;/rC:7.0462,-.5034,0;6.5488,-1.3709,0;6.5486,.3641,0;1.736,0,0;1.736,-1.0071,0;5.5436,-1.371,0;5.5434,.364,0;5.0358,-.5035,0;.868,.5079,0;.868,-1.5037,0;;0,-1.0058,0;2.6938,.311,0;2.6938,-1.3184,0;5.0462,-2.2385,0;5.046,1.2315,0;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;6.7994,-1.8035,0;6.7993,.7968,0;5.4799,-2.4872,0;4.6124,-1.9898,0;4.7975,-2.6723,0;4.6122,.9828,0;5.4797,1.4802,0;4.7972,1.6652,0;

Duplicates CHEMBL105416

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105250-0000105499/CHEMBL105416.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105250-0000105499/CHEMBL105416.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105250-0000105499/CHEMBL105416.sdf

Formula	C₁₆H₉F₄NO₂
MW	323.25
InChIKey	JFXWPBYKWIPVRZ-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	32
Number_Heavy_Atoms	23
Number_Rings	3
Number_Bonds	34
Rotat_Bonds	1
Unbranched_Chain	1
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	3.66
logP	3.7254
PSA	37.38
MR	76.723
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-188.48141
PM7_Total_Energy_ev	-4725.05875
PM7_Electronic_Energy_ev	-29574.92012
PM7_Dipole_Debye	0.8593
PM7_Point_Group	C2
PM7_HOMO_Energy_ev	-9.633
PM7_LUMO_Energy_ev	-2.34
PM7_COSMO_Area_square_ang	290.76
PM7_COSMO_Volue_cubic_ang	331.38
PM7_Electron_Affinity_ev	2.34
PM7_Ionization_Energy_ev	9.633
PM7_Energy_Gap_ev	7.293
PM7_Global_Hardness_ev	3.6465
PM7_Global_Softness_ev	0.2742355683532154
PM7_Chemical_Potential_ev	-5.9865
PM7_Electronigativity_ev	5.9865
PM7_Back_Donation_Energy_ev	-0.911625
PM7_Electrophilicity_ev	4.914052139037433
OPENEYE_Name	2-(2,6-dimethylphenyl)-4,5,6,7-tetrafluoro-isoindoline-1,3-dione
SMILES	c1cc(c(c(c1)C)N2C(=O)c3c(c(c(c(c3F)F)F)F)C2=O)C
Canonical_SMILES	Cc1cccc(c1N1C(=O)c2c(C1=O)c(F)c(c(c2F)F)F)C
InChI	1/C16H9F4NO2/c1-6-4-3-5-7(2)14(6)21-15(22)8-9(16(21)23)11(18)13(20)12(19)10(8)17/h3-5H,1-2H3
InChI_3D	1S/C16H9F4NO2/c1-6-4-3-5-7(2)14(6)21-15(22)8-9(16(21)23)11(18)13(20)12(19)10(8)17/h3-5H,1-2H3
AuxInfo	1/0/N:15,16,1,2,3,6,7,4,5,9,10,11,12,8,13,14,20,21,22,23,17,18,19/E:(1,2)(4,5)(6,7)(8,9)(10,11)(12,13)(15,16)(17,18)(19,20)(22,23)/rA:32nCCCCCCCCCCCCCCCCNOOFFFFHHHHHHHHH/rB:d1;s1;;d4;s2;d3;d6s7;s4;s5;d9;d10s11;s4;s5;s6;s7;s8s13s14;d13;d14;s9;s10;s11;s12;s1;s2;s3;s15;s15;s15;s16;s16;s16;/rC:7.0462,-.5034,0;6.5488,-1.3709,0;6.5486,.3641,0;1.736,0,0;1.736,-1.0071,0;5.5436,-1.371,0;5.5434,.364,0;5.0358,-.5035,0;.868,.5079,0;.868,-1.5037,0;;0,-1.0058,0;2.6938,.311,0;2.6938,-1.3184,0;5.0462,-2.2385,0;5.046,1.2315,0;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;6.7994,-1.8035,0;6.7993,.7968,0;5.4799,-2.4872,0;4.6124,-1.9898,0;4.7975,-2.6723,0;4.6122,.9828,0;5.4797,1.4802,0;4.7972,1.6652,0;
Duplicates	CHEMBL105416
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105250-0000105499/CHEMBL105416.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105250-0000105499/CHEMBL105416.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105250-0000105499/CHEMBL105416.sdf