CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5197284 (2540146)

Formula C₂₀H₁₅F₃N₄O₂

MW 400.36

InChIKey FOWLQHZRGULJPS-LNNLXFCONA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 44

Number_Heavy_Atoms 29

Number_Rings 3

Number_Bonds 46

Rotat_Bonds 6

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 6

HB_Donor 1

HB_Acceptor 3

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 3.76

logP 4.02558

PSA 79.94

MR 98.5727

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -102.41918

PM7_Total_Energy_ev -5389.77404

PM7_Electronic_Energy_ev -38772.70618

PM7_Dipole_Debye 4.72328

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.402

PM7_LUMO_Energy_ev -2.05

PM7_COSMO_Area_square_ang 397.51

PM7_COSMO_Volue_cubic_ang 445.24

PM7_Electron_Affinity_ev 2.05

PM7_Ionization_Energy_ev 8.402

PM7_Energy_Gap_ev 6.352

PM7_Global_Hardness_ev 3.176

PM7_Global_Softness_ev 0.3148614609571788

PM7_Chemical_Potential_ev -5.226

PM7_Electronigativity_ev 5.226

PM7_Back_Donation_Energy_ev -0.794

PM7_Electrophilicity_ev 4.299602644836272

OPENEYE_Name 2-[1-[4-cyano-3-(trifluoromethyl)phenyl]pyrazol-3-yl]-~{N}-(4-methoxyphenyl)acetamide

SMILES C(#N)c1ccc(cc1C(F)(F)F)n2ccc(n2)CC(=O)Nc3ccc(cc3)OC

Canonical_SMILES COc1ccc(cc1)NC(=O)Cc1ccn(n1)c1ccc(c(c1)C(F)(F)F)C#N

InChI 1/C20H15F3N4O2/c1-29-17-6-3-14(4-7-17)25-19(28)10-15-8-9-27(26-15)16-5-2-13(12-24)18(11-16)20(21,22)23/h2-9,11H,10H2,1H3,(H,25,28)/f/h25H

InChI_3D 1S/C20H15F3N4O2/c1-29-17-6-3-14(4-7-17)25-19(28)10-15-8-9-27(26-15)16-5-2-13(12-24)18(11-16)20(21,22)23/h2-9,11H,10H2,1H3,(H,25,28)

AuxInfo 1/1/N:18,2,4,5,3,6,7,8,10,19,9,1,11,14,16,13,15,12,17,20,27,28,29,21,24,22,23,25,26/E:(3,4)(6,7)(21,22,23)/F:m/E:m/rA:44nCCCCCCCCCCCCCCCCCCCCNNNNOOFFFHHHHHHHHHHHHHHH/rB:;d2;;;d4;s5;;;d8;s1s2;s9d11;s3d9;s4d5;s6d7;s8;;;s16s17;s12;t1;d16;s10s13s22;s14s17;d17;s15s18;s20;s20;s20;s2;s3;s4;s5;s6;s7;s8;s9;s10;s18;s18;s18;s19;s19;s24;/rC:5.1291,2.1857,0;3.9712,.8996,0;3.0148,.5903,0;-4.6439,.5366,0;-4.1084,2.1869,0;-5.6,.8469,0;-5.0645,2.4972,0;;2.4809,2.2411,0;1.0015,0,0;4.1777,1.8781,0;3.4374,2.5504,0;2.2648,1.2595,0;-3.9029,1.2082,0;-5.8152,1.8287,0;-.3065,.9518,0;-2.2089,1.5691,0;-7.5092,1.4679,0;-1.2577,1.2604,0;3.6481,3.5279,0;6.0806,2.4934,0;.5008,1.5426,0;1.3133,.9518,0;-2.9517,.8996,0;-2.4172,2.5471,0;-6.7664,2.1373,0;2.6705,3.7386,0;4.6256,3.3172,0;3.8588,4.5055,0;4.3428,.565,0;2.9116,.101,0;-4.539,.0478,0;-3.7365,2.5211,0;-5.9704,.511,0;-5.1672,2.9865,0;-.2944,-.4041,0;2.1108,2.5773,0;1.2949,-.4049,0;-7.1745,1.0965,0;-7.844,1.8393,0;-7.8807,1.1332,0;-1.412,.7848,0;-1.1034,1.736,0;-2.8476,.4106,0;

Duplicates CHEMBL5197284

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197250-0005197499/CHEMBL5197284.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197250-0005197499/CHEMBL5197284.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197250-0005197499/CHEMBL5197284.sdf

Formula	C₂₀H₁₅F₃N₄O₂
MW	400.36
InChIKey	FOWLQHZRGULJPS-LNNLXFCONA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	44
Number_Heavy_Atoms	29
Number_Rings	3
Number_Bonds	46
Rotat_Bonds	6
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	6
HB_Donor	1
HB_Acceptor	3
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	3.76
logP	4.02558
PSA	79.94
MR	98.5727
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-102.41918
PM7_Total_Energy_ev	-5389.77404
PM7_Electronic_Energy_ev	-38772.70618
PM7_Dipole_Debye	4.72328
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.402
PM7_LUMO_Energy_ev	-2.05
PM7_COSMO_Area_square_ang	397.51
PM7_COSMO_Volue_cubic_ang	445.24
PM7_Electron_Affinity_ev	2.05
PM7_Ionization_Energy_ev	8.402
PM7_Energy_Gap_ev	6.352
PM7_Global_Hardness_ev	3.176
PM7_Global_Softness_ev	0.3148614609571788
PM7_Chemical_Potential_ev	-5.226
PM7_Electronigativity_ev	5.226
PM7_Back_Donation_Energy_ev	-0.794
PM7_Electrophilicity_ev	4.299602644836272
OPENEYE_Name	2-[1-[4-cyano-3-(trifluoromethyl)phenyl]pyrazol-3-yl]-~{N}-(4-methoxyphenyl)acetamide
SMILES	C(#N)c1ccc(cc1C(F)(F)F)n2ccc(n2)CC(=O)Nc3ccc(cc3)OC
Canonical_SMILES	COc1ccc(cc1)NC(=O)Cc1ccn(n1)c1ccc(c(c1)C(F)(F)F)C#N
InChI	1/C20H15F3N4O2/c1-29-17-6-3-14(4-7-17)25-19(28)10-15-8-9-27(26-15)16-5-2-13(12-24)18(11-16)20(21,22)23/h2-9,11H,10H2,1H3,(H,25,28)/f/h25H
InChI_3D	1S/C20H15F3N4O2/c1-29-17-6-3-14(4-7-17)25-19(28)10-15-8-9-27(26-15)16-5-2-13(12-24)18(11-16)20(21,22)23/h2-9,11H,10H2,1H3,(H,25,28)
AuxInfo	1/1/N:18,2,4,5,3,6,7,8,10,19,9,1,11,14,16,13,15,12,17,20,27,28,29,21,24,22,23,25,26/E:(3,4)(6,7)(21,22,23)/F:m/E:m/rA:44nCCCCCCCCCCCCCCCCCCCCNNNNOOFFFHHHHHHHHHHHHHHH/rB:;d2;;;d4;s5;;;d8;s1s2;s9d11;s3d9;s4d5;s6d7;s8;;;s16s17;s12;t1;d16;s10s13s22;s14s17;d17;s15s18;s20;s20;s20;s2;s3;s4;s5;s6;s7;s8;s9;s10;s18;s18;s18;s19;s19;s24;/rC:5.1291,2.1857,0;3.9712,.8996,0;3.0148,.5903,0;-4.6439,.5366,0;-4.1084,2.1869,0;-5.6,.8469,0;-5.0645,2.4972,0;;2.4809,2.2411,0;1.0015,0,0;4.1777,1.8781,0;3.4374,2.5504,0;2.2648,1.2595,0;-3.9029,1.2082,0;-5.8152,1.8287,0;-.3065,.9518,0;-2.2089,1.5691,0;-7.5092,1.4679,0;-1.2577,1.2604,0;3.6481,3.5279,0;6.0806,2.4934,0;.5008,1.5426,0;1.3133,.9518,0;-2.9517,.8996,0;-2.4172,2.5471,0;-6.7664,2.1373,0;2.6705,3.7386,0;4.6256,3.3172,0;3.8588,4.5055,0;4.3428,.565,0;2.9116,.101,0;-4.539,.0478,0;-3.7365,2.5211,0;-5.9704,.511,0;-5.1672,2.9865,0;-.2944,-.4041,0;2.1108,2.5773,0;1.2949,-.4049,0;-7.1745,1.0965,0;-7.844,1.8393,0;-7.8807,1.1332,0;-1.412,.7848,0;-1.1034,1.736,0;-2.8476,.4106,0;
Duplicates	CHEMBL5197284
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197250-0005197499/CHEMBL5197284.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197250-0005197499/CHEMBL5197284.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197250-0005197499/CHEMBL5197284.sdf