CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5186400 (2528252)

Formula C₂₂H₁₉F₃N₄O₂

MW 428.42

InChIKey WHCBRQXRBAJEOL-LELJVTLKNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 50

Number_Heavy_Atoms 31

Number_Rings 3

Number_Bonds 52

Rotat_Bonds 7

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 6

HB_Donor 2

HB_Acceptor 4

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 3.63

logP 4.31108

PSA 90.94

MR 106.389

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -119.07547

PM7_Total_Energy_ev -5690.02362

PM7_Electronic_Energy_ev -42807.84099

PM7_Dipole_Debye 3.08872

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.545

PM7_LUMO_Energy_ev -1.958

PM7_COSMO_Area_square_ang 431.11

PM7_COSMO_Volue_cubic_ang 491.57

PM7_Electron_Affinity_ev 1.958

PM7_Ionization_Energy_ev 9.545

PM7_Energy_Gap_ev 7.587

PM7_Global_Hardness_ev 3.7935

PM7_Global_Softness_ev 0.26360880453407143

PM7_Chemical_Potential_ev -5.7515

PM7_Electronigativity_ev 5.7515

PM7_Back_Donation_Energy_ev -0.948375

PM7_Electrophilicity_ev 4.36005697245288

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

SMILES C(#N)c1ccc(cc1C(F)(F)F)n2ccc(n2)CNC(=O)c3ccc(cc3)C(C)(C)O

Canonical_SMILES N#Cc1ccc(cc1C(F)(F)F)n1ccc(n1)CNC(=O)c1ccc(cc1)C(O)(C)C

InChI 1/C22H19F3N4O2/c1-21(2,31)16-6-3-14(4-7-16)20(30)27-13-17-9-10-29(28-17)18-8-5-15(12-26)19(11-18)22(23,24)25/h3-11,31H,13H2,1-2H3,(H,27,30)/f/h27H

InChI_3D 1S/C22H19F3N4O2/c1-21(2,31)16-6-3-14(4-7-16)20(30)27-13-17-9-10-29(28-17)18-8-5-15(12-26)19(11-18)22(23,24)25/h3-11,31H,13H2,1-2H3,(H,27,30)

AuxInfo 1/1/N:18,19,3,4,2,5,6,7,8,10,9,1,20,12,11,13,16,15,14,17,21,22,29,30,31,23,26,24,25,27,28/E:(1,2)(3,4)(6,7)(23,24,25)/F:m/E:m/rA:50nCCCCCCCCCCCCCCCCCCCCCCNNNNOOFFFHHHHHHHHHHHHHHHHHHH/rB:;;;d3;s4;d2;;;d8;s1s2;s3d4;s5d6;s9d11;s7d9;s8;s12;;;s16;s13s18s19;s14;t1;d16;s10s15s24;s17s20;d17;s21;s22;s22;s22;s2;s3;s4;s5;s6;s7;s8;s9;s10;s18;s18;s18;s19;s19;s19;s20;s20;s26;s28;/rC:5.1291,2.1857,0;3.9712,.8996,0;-4.1084,2.1869,0;-4.6439,.5366,0;-5.0645,2.4972,0;-5.6,.8469,0;3.0148,.5903,0;;2.4809,2.2411,0;1.0015,0,0;4.1777,1.8781,0;-3.9029,1.2082,0;-5.8152,1.8287,0;3.4374,2.5504,0;2.2648,1.2595,0;-.3065,.9518,0;-2.9517,.8996,0;-6.4577,3.0885,0;-7.075,1.1861,0;-1.2577,1.2604,0;-6.7664,2.1373,0;3.6481,3.5279,0;6.0806,2.4934,0;.5008,1.5426,0;1.3133,.9518,0;-2.2089,1.5691,0;-2.7434,-.0784,0;-7.7175,2.446,0;2.6705,3.7386,0;4.6256,3.3172,0;3.8588,4.5055,0;4.3428,.565,0;-3.7365,2.5211,0;-4.539,.0477,0;-5.1672,2.9865,0;-5.9704,.511,0;2.9116,.101,0;-.2944,-.4041,0;2.1108,2.5773,0;1.2949,-.4049,0;-5.9821,2.9342,0;-6.9333,3.2428,0;-6.3034,3.5641,0;-7.5506,1.3405,0;-6.5994,1.0318,0;-7.2293,.7105,0;-1.412,.7848,0;-1.1034,1.736,0;-2.313,2.0581,0;-7.8217,2.935,0;

Duplicates CHEMBL5186400

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186250-0005186499/CHEMBL5186400.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186250-0005186499/CHEMBL5186400.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186250-0005186499/CHEMBL5186400.sdf

Formula	C₂₂H₁₉F₃N₄O₂
MW	428.42
InChIKey	WHCBRQXRBAJEOL-LELJVTLKNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	50
Number_Heavy_Atoms	31
Number_Rings	3
Number_Bonds	52
Rotat_Bonds	7
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	6
HB_Donor	2
HB_Acceptor	4
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	3.63
logP	4.31108
PSA	90.94
MR	106.389
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-119.07547
PM7_Total_Energy_ev	-5690.02362
PM7_Electronic_Energy_ev	-42807.84099
PM7_Dipole_Debye	3.08872
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.545
PM7_LUMO_Energy_ev	-1.958
PM7_COSMO_Area_square_ang	431.11
PM7_COSMO_Volue_cubic_ang	491.57
PM7_Electron_Affinity_ev	1.958
PM7_Ionization_Energy_ev	9.545
PM7_Energy_Gap_ev	7.587
PM7_Global_Hardness_ev	3.7935
PM7_Global_Softness_ev	0.26360880453407143
PM7_Chemical_Potential_ev	-5.7515
PM7_Electronigativity_ev	5.7515
PM7_Back_Donation_Energy_ev	-0.948375
PM7_Electrophilicity_ev	4.36005697245288
OPENEYE_Name	~{N}-[[1-[4-cyano-3-(trifluoromethyl)phenyl]pyrazol-3-yl]methyl]-4-(1-hydroxy-1-methyl-ethyl)benzamide
SMILES	C(#N)c1ccc(cc1C(F)(F)F)n2ccc(n2)CNC(=O)c3ccc(cc3)C(C)(C)O
Canonical_SMILES	N#Cc1ccc(cc1C(F)(F)F)n1ccc(n1)CNC(=O)c1ccc(cc1)C(O)(C)C
InChI	1/C22H19F3N4O2/c1-21(2,31)16-6-3-14(4-7-16)20(30)27-13-17-9-10-29(28-17)18-8-5-15(12-26)19(11-18)22(23,24)25/h3-11,31H,13H2,1-2H3,(H,27,30)/f/h27H
InChI_3D	1S/C22H19F3N4O2/c1-21(2,31)16-6-3-14(4-7-16)20(30)27-13-17-9-10-29(28-17)18-8-5-15(12-26)19(11-18)22(23,24)25/h3-11,31H,13H2,1-2H3,(H,27,30)
AuxInfo	1/1/N:18,19,3,4,2,5,6,7,8,10,9,1,20,12,11,13,16,15,14,17,21,22,29,30,31,23,26,24,25,27,28/E:(1,2)(3,4)(6,7)(23,24,25)/F:m/E:m/rA:50nCCCCCCCCCCCCCCCCCCCCCCNNNNOOFFFHHHHHHHHHHHHHHHHHHH/rB:;;;d3;s4;d2;;;d8;s1s2;s3d4;s5d6;s9d11;s7d9;s8;s12;;;s16;s13s18s19;s14;t1;d16;s10s15s24;s17s20;d17;s21;s22;s22;s22;s2;s3;s4;s5;s6;s7;s8;s9;s10;s18;s18;s18;s19;s19;s19;s20;s20;s26;s28;/rC:5.1291,2.1857,0;3.9712,.8996,0;-4.1084,2.1869,0;-4.6439,.5366,0;-5.0645,2.4972,0;-5.6,.8469,0;3.0148,.5903,0;;2.4809,2.2411,0;1.0015,0,0;4.1777,1.8781,0;-3.9029,1.2082,0;-5.8152,1.8287,0;3.4374,2.5504,0;2.2648,1.2595,0;-.3065,.9518,0;-2.9517,.8996,0;-6.4577,3.0885,0;-7.075,1.1861,0;-1.2577,1.2604,0;-6.7664,2.1373,0;3.6481,3.5279,0;6.0806,2.4934,0;.5008,1.5426,0;1.3133,.9518,0;-2.2089,1.5691,0;-2.7434,-.0784,0;-7.7175,2.446,0;2.6705,3.7386,0;4.6256,3.3172,0;3.8588,4.5055,0;4.3428,.565,0;-3.7365,2.5211,0;-4.539,.0477,0;-5.1672,2.9865,0;-5.9704,.511,0;2.9116,.101,0;-.2944,-.4041,0;2.1108,2.5773,0;1.2949,-.4049,0;-5.9821,2.9342,0;-6.9333,3.2428,0;-6.3034,3.5641,0;-7.5506,1.3405,0;-6.5994,1.0318,0;-7.2293,.7105,0;-1.412,.7848,0;-1.1034,1.736,0;-2.313,2.0581,0;-7.8217,2.935,0;
Duplicates	CHEMBL5186400
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186250-0005186499/CHEMBL5186400.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186250-0005186499/CHEMBL5186400.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186250-0005186499/CHEMBL5186400.sdf