CompChem-Database: compound details

CompChem-Database: details for selected entry

DB11455 (9206)

Formula C₁₆H₁₃F₄NO₂

MW 327.28

InChIKey ZEXGDYFACFXQPF-QWOVJGMINA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 36

Number_Heavy_Atoms 23

Number_Rings 2

Number_Bonds 37

Rotat_Bonds 6

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 3

HB_Donor 2

HB_Acceptor 2

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 3.12

logP 4.2491

PSA 49.33

MR 77.1355

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -230.42466

PM7_Total_Energy_ev -4780.08539

PM7_Electronic_Energy_ev -30083.52526

PM7_Dipole_Debye 3.76032

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.659

PM7_LUMO_Energy_ev -0.847

PM7_COSMO_Area_square_ang 316.73

PM7_COSMO_Volue_cubic_ang 351.71

PM7_Electron_Affinity_ev 0.847

PM7_Ionization_Energy_ev 8.659

PM7_Energy_Gap_ev 7.812

PM7_Global_Hardness_ev 3.906

PM7_Global_Softness_ev 0.2560163850486431

PM7_Chemical_Potential_ev -4.753

PM7_Electronigativity_ev 4.753

PM7_Back_Donation_Energy_ev -0.9765

PM7_Electrophilicity_ev 2.891834229390681

OPENEYE_Name 2-[5-ethyl-2-(2,3,5,6-tetrafluoroanilino)phenyl]acetic acid

SMILES c1cc(c(cc1CC)CC(=O)O)Nc2c(c(cc(c2F)F)F)F

Canonical_SMILES CCc1ccc(c(c1)CC(=O)O)Nc1c(F)c(F)cc(c1F)F

InChI 1/C16H13F4NO2/c1-2-8-3-4-12(9(5-8)6-13(22)23)21-16-14(19)10(17)7-11(18)15(16)20/h3-5,7,21H,2,6H2,1H3,(H,22,23)/f/h22H

InChI_3D 1S/C16H13F4NO2/c1-2-8-3-4-12(9(5-8)6-13(22)23)21-16-14(19)10(17)7-11(18)15(16)20/h3-5,7,21H,2,6H2,1H3,(H,22,23)

AuxInfo 1/1/N:14,16,1,2,3,15,4,5,6,9,10,7,13,11,12,8,20,21,22,23,17,18,19/E:(10,11)(14,15)(17,18)(19,20)(22,23)/F:14,16,1,2,3,15,4,5,6,9,10,7,13,11,12,8,20,21,22,23,17,19,18/E:(10,11)(14,15)(17,18)(19,20)/rA:36nCCCCCCCCCCCCCCCCNOOFFFFHHHHHHHHHHHHH/rB:d1;;;s1d3;s3;s2d6;;d4;s4;d8s9;s8d10;;;s6s13;s5s14;s7s8;d13;s13;s9;s10;s11;s12;s1;s2;s3;s4;s14;s14;s14;s15;s15;s16;s16;s17;s19;/rC:-.8675,.4975,0;-.8675,1.5027,0;.8675,.4975,0;-2.607,5.2552,0;;.8675,1.5027,0;0,2.0104,0;-.866,4.2604,0;-2.6011,4.2552,0;-1.738,5.7604,0;-1.7351,3.7552,0;-.8631,5.2655,0;2.6025,2.4976,0;0,-2,0;1.735,2.0001,0;0,-1,0;0,3.7604,0;3.467,1.995,0;2.6054,3.4976,0;-3.4657,3.7527,0;-1.7439,6.7604,0;-1.7336,2.7552,0;.0015,5.7681,0;-1.3001,.2469,0;-1.3012,1.7514,0;1.3001,.2469,0;-3.0411,5.5033,0;.5,-2,0;-.5,-2,0;0,-2.5,0;1.4863,2.4339,0;1.9837,1.5664,0;-.5,-1,0;.5,-1,0;.433,4.0104,0;3.0392,3.7463,0;

Duplicates DB11455

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011250-0000011499/DB11455.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011250-0000011499/DB11455.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011250-0000011499/DB11455.sdf

Formula	C₁₆H₁₃F₄NO₂
MW	327.28
InChIKey	ZEXGDYFACFXQPF-QWOVJGMINA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	36
Number_Heavy_Atoms	23
Number_Rings	2
Number_Bonds	37
Rotat_Bonds	6
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	3
HB_Donor	2
HB_Acceptor	2
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	3.12
logP	4.2491
PSA	49.33
MR	77.1355
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-230.42466
PM7_Total_Energy_ev	-4780.08539
PM7_Electronic_Energy_ev	-30083.52526
PM7_Dipole_Debye	3.76032
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.659
PM7_LUMO_Energy_ev	-0.847
PM7_COSMO_Area_square_ang	316.73
PM7_COSMO_Volue_cubic_ang	351.71
PM7_Electron_Affinity_ev	0.847
PM7_Ionization_Energy_ev	8.659
PM7_Energy_Gap_ev	7.812
PM7_Global_Hardness_ev	3.906
PM7_Global_Softness_ev	0.2560163850486431
PM7_Chemical_Potential_ev	-4.753
PM7_Electronigativity_ev	4.753
PM7_Back_Donation_Energy_ev	-0.9765
PM7_Electrophilicity_ev	2.891834229390681
OPENEYE_Name	2-[5-ethyl-2-(2,3,5,6-tetrafluoroanilino)phenyl]acetic acid
SMILES	c1cc(c(cc1CC)CC(=O)O)Nc2c(c(cc(c2F)F)F)F
Canonical_SMILES	CCc1ccc(c(c1)CC(=O)O)Nc1c(F)c(F)cc(c1F)F
InChI	1/C16H13F4NO2/c1-2-8-3-4-12(9(5-8)6-13(22)23)21-16-14(19)10(17)7-11(18)15(16)20/h3-5,7,21H,2,6H2,1H3,(H,22,23)/f/h22H
InChI_3D	1S/C16H13F4NO2/c1-2-8-3-4-12(9(5-8)6-13(22)23)21-16-14(19)10(17)7-11(18)15(16)20/h3-5,7,21H,2,6H2,1H3,(H,22,23)
AuxInfo	1/1/N:14,16,1,2,3,15,4,5,6,9,10,7,13,11,12,8,20,21,22,23,17,18,19/E:(10,11)(14,15)(17,18)(19,20)(22,23)/F:14,16,1,2,3,15,4,5,6,9,10,7,13,11,12,8,20,21,22,23,17,19,18/E:(10,11)(14,15)(17,18)(19,20)/rA:36nCCCCCCCCCCCCCCCCNOOFFFFHHHHHHHHHHHHH/rB:d1;;;s1d3;s3;s2d6;;d4;s4;d8s9;s8d10;;;s6s13;s5s14;s7s8;d13;s13;s9;s10;s11;s12;s1;s2;s3;s4;s14;s14;s14;s15;s15;s16;s16;s17;s19;/rC:-.8675,.4975,0;-.8675,1.5027,0;.8675,.4975,0;-2.607,5.2552,0;;.8675,1.5027,0;0,2.0104,0;-.866,4.2604,0;-2.6011,4.2552,0;-1.738,5.7604,0;-1.7351,3.7552,0;-.8631,5.2655,0;2.6025,2.4976,0;0,-2,0;1.735,2.0001,0;0,-1,0;0,3.7604,0;3.467,1.995,0;2.6054,3.4976,0;-3.4657,3.7527,0;-1.7439,6.7604,0;-1.7336,2.7552,0;.0015,5.7681,0;-1.3001,.2469,0;-1.3012,1.7514,0;1.3001,.2469,0;-3.0411,5.5033,0;.5,-2,0;-.5,-2,0;0,-2.5,0;1.4863,2.4339,0;1.9837,1.5664,0;-.5,-1,0;.5,-1,0;.433,4.0104,0;3.0392,3.7463,0;
Duplicates	DB11455
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011250-0000011499/DB11455.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011250-0000011499/DB11455.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011250-0000011499/DB11455.sdf