CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5192790 (2535221)

Formula C₂₅H₁₆F₄N₄O

MW 464.43

InChIKey LHSXMQFPLZOPAI-VJSLDGLSNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 50

Number_Heavy_Atoms 34

Number_Rings 4

Number_Bonds 53

Rotat_Bonds 6

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 5

HB_Donor 1

HB_Acceptor 3

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 5

Lipinski_Violations 1

XLogP3 0

XLogP 5.54

logP 5.88978

PSA 70.71

MR 116.158

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -84.20832

PM7_Total_Energy_ev -6187.68018

PM7_Electronic_Energy_ev -47227.92327

PM7_Dipole_Debye 5.82995

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.468

PM7_LUMO_Energy_ev -1.971

PM7_COSMO_Area_square_ang 435.64

PM7_COSMO_Volue_cubic_ang 515.03

PM7_Electron_Affinity_ev 1.971

PM7_Ionization_Energy_ev 9.468

PM7_Energy_Gap_ev 7.497

PM7_Global_Hardness_ev 3.7485

PM7_Global_Softness_ev 0.2667733760170735

PM7_Chemical_Potential_ev -5.7195

PM7_Electronigativity_ev 5.7195

PM7_Back_Donation_Energy_ev -0.937125

PM7_Electrophilicity_ev 4.363436074429772

OPENEYE_Name ~{N}-[[1-[4-cyano-3-(trifluoromethyl)phenyl]-4-phenyl-pyrazol-3-yl]methyl]-4-fluoro-benzamide

SMILES C(#N)c1ccc(cc1C(F)(F)F)n2cc(c(n2)CNC(=O)c3ccc(cc3)F)c4ccccc4

Canonical_SMILES N#Cc1ccc(cc1C(F)(F)F)n1nc(c(c1)c1ccccc1)CNC(=O)c1ccc(cc1)F

InChI 1/C25H16F4N4O/c26-19-9-6-17(7-10-19)24(34)31-14-23-21(16-4-2-1-3-5-16)15-33(32-23)20-11-8-18(13-30)22(12-20)25(27,28)29/h1-12,15H,14H2,(H,31,34)/f/h31H

InChI_3D 1S/C25H16F4N4O/c26-19-9-6-17(7-10-19)24(34)31-14-23-21(16-4-2-1-3-5-16)15-33(32-23)20-11-8-18(13-30)22(12-20)25(27,28)29/h1-12,15H,14H2,(H,31,34)

AuxInfo 1/1/N:2,3,4,6,7,8,9,5,11,12,10,13,1,24,14,16,18,15,21,20,17,19,22,23,25,31,32,33,34,26,29,27,28,30/E:(2,3)(4,5)(6,7)(9,10)(27,28,29)/F:m/E:m/rA:50nCCCCCCCCCCCCCCCCCCCCCCCCCNNNNOFFFFHHHHHHHHHHHHHHHH/rB:;d2;s2;;s3;d4;;;d5;d8;s9;;;s1s5;d6s7;d14s16;s8d9;s13d15;s10d13;s11d12;s17;s18;s22;s19;t1;d22;s14s20s27;s23s24;d23;s21;s25;s25;s25;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s24;s24;s29;/rC:5.1291,2.1857,0;-1.7727,-2.4331,0;-2.1809,-1.5202,0;-.7786,-2.5419,0;3.9712,.8996,0;-1.589,-.7078,0;-.1867,-1.7294,0;-3.5738,3.8344,0;-4.1093,2.1841,0;3.0148,.5903,0;-4.53,4.1447,0;-5.0654,2.4944,0;2.4809,2.2411,0;1.0015,0,0;4.1777,1.8781,0;-.5888,-.8082,0;;-3.3684,2.8557,0;3.4374,2.5504,0;2.2648,1.2595,0;-5.2806,3.4762,0;-.3065,.9518,0;-2.4172,2.5471,0;-1.2577,1.2604,0;3.6481,3.5279,0;6.0806,2.4934,0;.5008,1.5426,0;1.3133,.9518,0;-2.2089,1.5691,0;-1.6743,3.2165,0;-6.2318,3.7848,0;2.6705,3.7386,0;4.6256,3.3172,0;3.8588,4.5055,0;-2.0671,-2.8373,0;-2.6781,-1.468,0;-.5765,-2.9992,0;4.3428,.565,0;-1.7931,-.2513,0;.3104,-1.7838,0;-3.2019,4.1686,0;-4.0044,1.6952,0;2.9116,.101,0;-4.6327,4.634,0;-5.4359,2.1585,0;2.1108,2.5773,0;1.2949,-.4049,0;-1.1034,1.736,0;-1.412,.7848,0;-2.5803,1.2343,0;

Duplicates CHEMBL5192790

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192750-0005192999/CHEMBL5192790.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192750-0005192999/CHEMBL5192790.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192750-0005192999/CHEMBL5192790.sdf

Formula	C₂₅H₁₆F₄N₄O
MW	464.43
InChIKey	LHSXMQFPLZOPAI-VJSLDGLSNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	50
Number_Heavy_Atoms	34
Number_Rings	4
Number_Bonds	53
Rotat_Bonds	6
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	5
HB_Donor	1
HB_Acceptor	3
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	5
Lipinski_Violations	1
XLogP3	0
XLogP	5.54
logP	5.88978
PSA	70.71
MR	116.158
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-84.20832
PM7_Total_Energy_ev	-6187.68018
PM7_Electronic_Energy_ev	-47227.92327
PM7_Dipole_Debye	5.82995
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.468
PM7_LUMO_Energy_ev	-1.971
PM7_COSMO_Area_square_ang	435.64
PM7_COSMO_Volue_cubic_ang	515.03
PM7_Electron_Affinity_ev	1.971
PM7_Ionization_Energy_ev	9.468
PM7_Energy_Gap_ev	7.497
PM7_Global_Hardness_ev	3.7485
PM7_Global_Softness_ev	0.2667733760170735
PM7_Chemical_Potential_ev	-5.7195
PM7_Electronigativity_ev	5.7195
PM7_Back_Donation_Energy_ev	-0.937125
PM7_Electrophilicity_ev	4.363436074429772
OPENEYE_Name	~{N}-[[1-[4-cyano-3-(trifluoromethyl)phenyl]-4-phenyl-pyrazol-3-yl]methyl]-4-fluoro-benzamide
SMILES	C(#N)c1ccc(cc1C(F)(F)F)n2cc(c(n2)CNC(=O)c3ccc(cc3)F)c4ccccc4
Canonical_SMILES	N#Cc1ccc(cc1C(F)(F)F)n1nc(c(c1)c1ccccc1)CNC(=O)c1ccc(cc1)F
InChI	1/C25H16F4N4O/c26-19-9-6-17(7-10-19)24(34)31-14-23-21(16-4-2-1-3-5-16)15-33(32-23)20-11-8-18(13-30)22(12-20)25(27,28)29/h1-12,15H,14H2,(H,31,34)/f/h31H
InChI_3D	1S/C25H16F4N4O/c26-19-9-6-17(7-10-19)24(34)31-14-23-21(16-4-2-1-3-5-16)15-33(32-23)20-11-8-18(13-30)22(12-20)25(27,28)29/h1-12,15H,14H2,(H,31,34)
AuxInfo	1/1/N:2,3,4,6,7,8,9,5,11,12,10,13,1,24,14,16,18,15,21,20,17,19,22,23,25,31,32,33,34,26,29,27,28,30/E:(2,3)(4,5)(6,7)(9,10)(27,28,29)/F:m/E:m/rA:50nCCCCCCCCCCCCCCCCCCCCCCCCCNNNNOFFFFHHHHHHHHHHHHHHHH/rB:;d2;s2;;s3;d4;;;d5;d8;s9;;;s1s5;d6s7;d14s16;s8d9;s13d15;s10d13;s11d12;s17;s18;s22;s19;t1;d22;s14s20s27;s23s24;d23;s21;s25;s25;s25;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s24;s24;s29;/rC:5.1291,2.1857,0;-1.7727,-2.4331,0;-2.1809,-1.5202,0;-.7786,-2.5419,0;3.9712,.8996,0;-1.589,-.7078,0;-.1867,-1.7294,0;-3.5738,3.8344,0;-4.1093,2.1841,0;3.0148,.5903,0;-4.53,4.1447,0;-5.0654,2.4944,0;2.4809,2.2411,0;1.0015,0,0;4.1777,1.8781,0;-.5888,-.8082,0;;-3.3684,2.8557,0;3.4374,2.5504,0;2.2648,1.2595,0;-5.2806,3.4762,0;-.3065,.9518,0;-2.4172,2.5471,0;-1.2577,1.2604,0;3.6481,3.5279,0;6.0806,2.4934,0;.5008,1.5426,0;1.3133,.9518,0;-2.2089,1.5691,0;-1.6743,3.2165,0;-6.2318,3.7848,0;2.6705,3.7386,0;4.6256,3.3172,0;3.8588,4.5055,0;-2.0671,-2.8373,0;-2.6781,-1.468,0;-.5765,-2.9992,0;4.3428,.565,0;-1.7931,-.2513,0;.3104,-1.7838,0;-3.2019,4.1686,0;-4.0044,1.6952,0;2.9116,.101,0;-4.6327,4.634,0;-5.4359,2.1585,0;2.1108,2.5773,0;1.2949,-.4049,0;-1.1034,1.736,0;-1.412,.7848,0;-2.5803,1.2343,0;
Duplicates	CHEMBL5192790
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192750-0005192999/CHEMBL5192790.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192750-0005192999/CHEMBL5192790.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192750-0005192999/CHEMBL5192790.sdf