CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5193409 (2535905)

Formula C₂₀H₁₁F₄N₅O

MW 413.34

InChIKey GBVBGGFZESTJOD-LELJVTLKNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 41

Number_Heavy_Atoms 30

Number_Rings 3

Number_Bonds 43

Rotat_Bonds 5

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 6

HB_Donor 1

HB_Acceptor 4

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 3.81

logP 4.02776

PSA 94.5

MR 96.7537

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -78.06373

PM7_Total_Energy_ev -5691.98126

PM7_Electronic_Energy_ev -39909.3432

PM7_Dipole_Debye 9.47309

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.472

PM7_LUMO_Energy_ev -2.146

PM7_COSMO_Area_square_ang 397.66

PM7_COSMO_Volue_cubic_ang 448.77

PM7_Electron_Affinity_ev 2.146

PM7_Ionization_Energy_ev 9.472

PM7_Energy_Gap_ev 7.326

PM7_Global_Hardness_ev 3.663

PM7_Global_Softness_ev 0.273000273000273

PM7_Chemical_Potential_ev -5.809

PM7_Electronigativity_ev 5.809

PM7_Back_Donation_Energy_ev -0.91575

PM7_Electrophilicity_ev 4.606126262626263

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

SMILES C(#N)c1ccc(cc1C(F)(F)F)n2ccc(n2)CC(=O)Nc3ccc(c(c3)C#N)F

Canonical_SMILES N#Cc1cc(ccc1F)NC(=O)Cc1ccn(n1)c1ccc(c(c1)C(F)(F)F)C#N

InChI 1/C20H11F4N5O/c21-18-4-2-14(7-13(18)11-26)27-19(30)8-15-5-6-29(28-15)16-3-1-12(10-25)17(9-16)20(22,23)24/h1-7,9H,8H2,(H,27,30)/f/h27H

InChI_3D 1S/C20H11F4N5O/c21-18-4-2-14(7-13(18)11-26)27-19(30)8-15-5-6-29(28-15)16-3-1-12(10-25)17(9-16)20(22,23)24/h1-7,9H,8H2,(H,27,30)

AuxInfo 1/1/N:3,5,4,6,7,10,8,19,9,1,2,11,12,15,17,14,13,16,18,20,27,28,29,30,21,22,25,23,24,26/E:(22,23,24)/F:m/E:m/rA:41nCCCCCCCCCCCCCCCCCCCCNNNNNOFFFFHHHHHHHHHHH/rB:;;d3;;d5;;;;d7;s1s3;s2s8;s9d11;s4d9;s5d8;s6d12;s7;;s17s18;s13;t1;t2;d17;s10s14s23;s15s18;d18;s16;s20;s20;s20;s3;s4;s5;s6;s7;s8;s9;s10;s19;s19;s25;/rC:5.1291,2.1857,0;-5.27,3.4758,0;3.9712,.8996,0;3.0148,.5903,0;-4.6439,.5366,0;-5.6,.8469,0;;-4.1084,2.1869,0;2.4809,2.2411,0;1.0015,0,0;4.1777,1.8781,0;-5.0645,2.4972,0;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;-1.2577,1.2604,0;3.6481,3.5279,0;6.0806,2.4934,0;-5.4754,4.4545,0;.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;-5.9704,.511,0;-.2944,-.4041,0;-3.7365,2.5211,0;2.1108,2.5773,0;1.2949,-.4049,0;-1.412,.7848,0;-1.1034,1.736,0;-2.8476,.4106,0;

Duplicates CHEMBL5193409

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193250-0005193499/CHEMBL5193409.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193250-0005193499/CHEMBL5193409.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193250-0005193499/CHEMBL5193409.sdf

Formula	C₂₀H₁₁F₄N₅O
MW	413.34
InChIKey	GBVBGGFZESTJOD-LELJVTLKNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	41
Number_Heavy_Atoms	30
Number_Rings	3
Number_Bonds	43
Rotat_Bonds	5
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	6
HB_Donor	1
HB_Acceptor	4
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	3.81
logP	4.02776
PSA	94.5
MR	96.7537
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-78.06373
PM7_Total_Energy_ev	-5691.98126
PM7_Electronic_Energy_ev	-39909.3432
PM7_Dipole_Debye	9.47309
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.472
PM7_LUMO_Energy_ev	-2.146
PM7_COSMO_Area_square_ang	397.66
PM7_COSMO_Volue_cubic_ang	448.77
PM7_Electron_Affinity_ev	2.146
PM7_Ionization_Energy_ev	9.472
PM7_Energy_Gap_ev	7.326
PM7_Global_Hardness_ev	3.663
PM7_Global_Softness_ev	0.273000273000273
PM7_Chemical_Potential_ev	-5.809
PM7_Electronigativity_ev	5.809
PM7_Back_Donation_Energy_ev	-0.91575
PM7_Electrophilicity_ev	4.606126262626263
OPENEYE_Name	~{N}-(3-cyano-4-fluoro-phenyl)-2-[1-[4-cyano-3-(trifluoromethyl)phenyl]pyrazol-3-yl]acetamide
SMILES	C(#N)c1ccc(cc1C(F)(F)F)n2ccc(n2)CC(=O)Nc3ccc(c(c3)C#N)F
Canonical_SMILES	N#Cc1cc(ccc1F)NC(=O)Cc1ccn(n1)c1ccc(c(c1)C(F)(F)F)C#N
InChI	1/C20H11F4N5O/c21-18-4-2-14(7-13(18)11-26)27-19(30)8-15-5-6-29(28-15)16-3-1-12(10-25)17(9-16)20(22,23)24/h1-7,9H,8H2,(H,27,30)/f/h27H
InChI_3D	1S/C20H11F4N5O/c21-18-4-2-14(7-13(18)11-26)27-19(30)8-15-5-6-29(28-15)16-3-1-12(10-25)17(9-16)20(22,23)24/h1-7,9H,8H2,(H,27,30)
AuxInfo	1/1/N:3,5,4,6,7,10,8,19,9,1,2,11,12,15,17,14,13,16,18,20,27,28,29,30,21,22,25,23,24,26/E:(22,23,24)/F:m/E:m/rA:41nCCCCCCCCCCCCCCCCCCCCNNNNNOFFFFHHHHHHHHHHH/rB:;;d3;;d5;;;;d7;s1s3;s2s8;s9d11;s4d9;s5d8;s6d12;s7;;s17s18;s13;t1;t2;d17;s10s14s23;s15s18;d18;s16;s20;s20;s20;s3;s4;s5;s6;s7;s8;s9;s10;s19;s19;s25;/rC:5.1291,2.1857,0;-5.27,3.4758,0;3.9712,.8996,0;3.0148,.5903,0;-4.6439,.5366,0;-5.6,.8469,0;;-4.1084,2.1869,0;2.4809,2.2411,0;1.0015,0,0;4.1777,1.8781,0;-5.0645,2.4972,0;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;-1.2577,1.2604,0;3.6481,3.5279,0;6.0806,2.4934,0;-5.4754,4.4545,0;.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;-5.9704,.511,0;-.2944,-.4041,0;-3.7365,2.5211,0;2.1108,2.5773,0;1.2949,-.4049,0;-1.412,.7848,0;-1.1034,1.736,0;-2.8476,.4106,0;
Duplicates	CHEMBL5193409
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193250-0005193499/CHEMBL5193409.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193250-0005193499/CHEMBL5193409.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193250-0005193499/CHEMBL5193409.sdf