CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5195939 (2538690)

Formula C₂₄H₁₇F₄N₃O₂

MW 455.42

InChIKey AOLXIIPEONUMSQ-OKPOJWAQNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 50

Number_Heavy_Atoms 33

Number_Rings 4

Number_Bonds 53

Rotat_Bonds 7

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 5

HB_Donor 2

HB_Acceptor 3

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 5

Lipinski_Violations 1

XLogP3 0

XLogP 5.55

logP 6.0805

PSA 67.15

MR 114.712

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -159.9233

PM7_Total_Energy_ev -6188.22178

PM7_Electronic_Energy_ev -45083.61399

PM7_Dipole_Debye 3.49697

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.318

PM7_LUMO_Energy_ev -1.637

PM7_COSMO_Area_square_ang 439.83

PM7_COSMO_Volue_cubic_ang 505.84

PM7_Electron_Affinity_ev 1.637

PM7_Ionization_Energy_ev 8.318

PM7_Energy_Gap_ev 6.681

PM7_Global_Hardness_ev 3.3405

PM7_Global_Softness_ev 0.299356383774884

PM7_Chemical_Potential_ev -4.9775

PM7_Electronigativity_ev 4.9775

PM7_Back_Donation_Energy_ev -0.835125

PM7_Electrophilicity_ev 3.7083529785960185

OPENEYE_Name 4-[4-[(4-fluoroanilino)methyl]-1-[4-(trifluoromethyl)phenyl]pyrazol-3-yl]benzoic acid

SMILES c1cc(ccc1c2c(cn(n2)c3ccc(cc3)C(F)(F)F)CNc4ccc(cc4)F)C(=O)O

Canonical_SMILES Fc1ccc(cc1)NCc1cn(nc1c1ccc(cc1)C(=O)O)c1ccc(cc1)C(F)(F)F

InChI 1/C24H17F4N3O2/c25-19-7-9-20(10-8-19)29-13-17-14-31(21-11-5-18(6-12-21)24(26,27)28)30-22(17)15-1-3-16(4-2-15)23(32)33/h1-12,14,29H,13H2,(H,32,33)/f/h32H

InChI_3D 1S/C24H17F4N3O2/c25-19-7-9-20(10-8-19)29-13-17-14-31(21-11-5-18(6-12-21)24(26,27)28)30-22(17)15-1-3-16(4-2-15)23(32)33/h1-12,14,29H,13H2,(H,32,33)

AuxInfo 1/1/N:1,2,3,4,5,6,11,12,9,10,7,8,23,13,14,15,17,16,20,19,18,21,22,24,30,31,32,33,27,25,26,28,29/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(26,27,28)(32,33)/F:1,2,3,4,5,6,11,12,9,10,7,8,23,13,14,15,17,16,20,19,18,21,22,24,30,31,32,33,27,25,26,29,28/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(26,27,28)/rA:50nCCCCCCCCCCCCCCCCCCCCCCCCNNNOOFFFFHHHHHHHHHHHHHHHHH/rB:;d1;s2;;;d5;s6;;;d9;s10;;s1d2;s3d4;s5d6;d13;s7d8;s9d10;s11d12;s14s17;s15;s17;s16;d21;s13s18s25;s19s23;d22;s22;s20;s24;s24;s24;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s23;s23;s27;s29;/rC:-1.9986,.5888,0;-1.4632,2.2391,0;-2.9548,.899,0;-2.4193,2.5493,0;3.9712,.8996,0;3.4374,2.5504,0;3.0148,.5903,0;2.4809,2.2411,0;-1.3634,-3.3371,0;.2226,-2.6335,0;-.9557,-4.256,0;.6302,-3.5524,0;1.0015,0,0;-1.2577,1.2604,0;-3.1699,1.8809,0;4.1777,1.8781,0;;2.2648,1.2595,0;-.7722,-2.5306,0;.0431,-4.3682,0;-.3065,.9518,0;-4.1211,2.1895,0;-.5888,-.8082,0;5.1291,2.1857,0;.5008,1.5426,0;1.3133,.9518,0;-1.1777,-1.6165,0;-4.3294,3.1676,0;-4.864,1.5201,0;.4487,-5.2823,0;4.8215,3.1372,0;5.4368,1.2342,0;6.0806,2.4934,0;-1.8938,.0999,0;-1.0912,2.5733,0;-3.3252,.5632,0;-2.522,3.0387,0;4.3428,.565,0;3.5427,3.0392,0;2.9116,.101,0;2.1108,2.5773,0;-1.8605,-3.2835,0;.5164,-2.229,0;-1.2513,-4.6592,0;1.1276,-3.6038,0;1.2949,-.4049,0;-.993,-.5138,0;-.1847,-1.1027,0;-1.6749,-1.5636,0;-5.3396,1.6744,0;

Duplicates CHEMBL5195939

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195750-0005195999/CHEMBL5195939.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195750-0005195999/CHEMBL5195939.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195750-0005195999/CHEMBL5195939.sdf

Formula	C₂₄H₁₇F₄N₃O₂
MW	455.42
InChIKey	AOLXIIPEONUMSQ-OKPOJWAQNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	50
Number_Heavy_Atoms	33
Number_Rings	4
Number_Bonds	53
Rotat_Bonds	7
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	5
HB_Donor	2
HB_Acceptor	3
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	5
Lipinski_Violations	1
XLogP3	0
XLogP	5.55
logP	6.0805
PSA	67.15
MR	114.712
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-159.9233
PM7_Total_Energy_ev	-6188.22178
PM7_Electronic_Energy_ev	-45083.61399
PM7_Dipole_Debye	3.49697
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.318
PM7_LUMO_Energy_ev	-1.637
PM7_COSMO_Area_square_ang	439.83
PM7_COSMO_Volue_cubic_ang	505.84
PM7_Electron_Affinity_ev	1.637
PM7_Ionization_Energy_ev	8.318
PM7_Energy_Gap_ev	6.681
PM7_Global_Hardness_ev	3.3405
PM7_Global_Softness_ev	0.299356383774884
PM7_Chemical_Potential_ev	-4.9775
PM7_Electronigativity_ev	4.9775
PM7_Back_Donation_Energy_ev	-0.835125
PM7_Electrophilicity_ev	3.7083529785960185
OPENEYE_Name	4-[4-[(4-fluoroanilino)methyl]-1-[4-(trifluoromethyl)phenyl]pyrazol-3-yl]benzoic acid
SMILES	c1cc(ccc1c2c(cn(n2)c3ccc(cc3)C(F)(F)F)CNc4ccc(cc4)F)C(=O)O
Canonical_SMILES	Fc1ccc(cc1)NCc1cn(nc1c1ccc(cc1)C(=O)O)c1ccc(cc1)C(F)(F)F
InChI	1/C24H17F4N3O2/c25-19-7-9-20(10-8-19)29-13-17-14-31(21-11-5-18(6-12-21)24(26,27)28)30-22(17)15-1-3-16(4-2-15)23(32)33/h1-12,14,29H,13H2,(H,32,33)/f/h32H
InChI_3D	1S/C24H17F4N3O2/c25-19-7-9-20(10-8-19)29-13-17-14-31(21-11-5-18(6-12-21)24(26,27)28)30-22(17)15-1-3-16(4-2-15)23(32)33/h1-12,14,29H,13H2,(H,32,33)
AuxInfo	1/1/N:1,2,3,4,5,6,11,12,9,10,7,8,23,13,14,15,17,16,20,19,18,21,22,24,30,31,32,33,27,25,26,28,29/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(26,27,28)(32,33)/F:1,2,3,4,5,6,11,12,9,10,7,8,23,13,14,15,17,16,20,19,18,21,22,24,30,31,32,33,27,25,26,29,28/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(26,27,28)/rA:50nCCCCCCCCCCCCCCCCCCCCCCCCNNNOOFFFFHHHHHHHHHHHHHHHHH/rB:;d1;s2;;;d5;s6;;;d9;s10;;s1d2;s3d4;s5d6;d13;s7d8;s9d10;s11d12;s14s17;s15;s17;s16;d21;s13s18s25;s19s23;d22;s22;s20;s24;s24;s24;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s23;s23;s27;s29;/rC:-1.9986,.5888,0;-1.4632,2.2391,0;-2.9548,.899,0;-2.4193,2.5493,0;3.9712,.8996,0;3.4374,2.5504,0;3.0148,.5903,0;2.4809,2.2411,0;-1.3634,-3.3371,0;.2226,-2.6335,0;-.9557,-4.256,0;.6302,-3.5524,0;1.0015,0,0;-1.2577,1.2604,0;-3.1699,1.8809,0;4.1777,1.8781,0;;2.2648,1.2595,0;-.7722,-2.5306,0;.0431,-4.3682,0;-.3065,.9518,0;-4.1211,2.1895,0;-.5888,-.8082,0;5.1291,2.1857,0;.5008,1.5426,0;1.3133,.9518,0;-1.1777,-1.6165,0;-4.3294,3.1676,0;-4.864,1.5201,0;.4487,-5.2823,0;4.8215,3.1372,0;5.4368,1.2342,0;6.0806,2.4934,0;-1.8938,.0999,0;-1.0912,2.5733,0;-3.3252,.5632,0;-2.522,3.0387,0;4.3428,.565,0;3.5427,3.0392,0;2.9116,.101,0;2.1108,2.5773,0;-1.8605,-3.2835,0;.5164,-2.229,0;-1.2513,-4.6592,0;1.1276,-3.6038,0;1.2949,-.4049,0;-.993,-.5138,0;-.1847,-1.1027,0;-1.6749,-1.5636,0;-5.3396,1.6744,0;
Duplicates	CHEMBL5195939
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195750-0005195999/CHEMBL5195939.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195750-0005195999/CHEMBL5195939.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195750-0005195999/CHEMBL5195939.sdf