CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5188878 (2530890)

Formula C₁₉H₁₁F₅N₄O

MW 406.32

InChIKey NRMPTGXGLBKCIM-HXTKINSTNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 40

Number_Heavy_Atoms 29

Number_Rings 3

Number_Bonds 42

Rotat_Bonds 5

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 0

XLogP3 0

XLogP 4.18

logP 4.29518

PSA 70.71

MR 91.9967

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -155.19486

PM7_Total_Energy_ev -5849.18508

PM7_Electronic_Energy_ev -39460.92313

PM7_Dipole_Debye 7.83297

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.292

PM7_LUMO_Energy_ev -2.128

PM7_COSMO_Area_square_ang 382.85

PM7_COSMO_Volue_cubic_ang 430.81

PM7_Electron_Affinity_ev 2.128

PM7_Ionization_Energy_ev 9.292

PM7_Energy_Gap_ev 7.164

PM7_Global_Hardness_ev 3.582

PM7_Global_Softness_ev 0.27917364600781686

PM7_Chemical_Potential_ev -5.71

PM7_Electronigativity_ev 5.71

PM7_Back_Donation_Energy_ev -0.8955

PM7_Electrophilicity_ev 4.551102735901731

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

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

Canonical_SMILES N#Cc1ccc(cc1C(F)(F)F)n1ccc(n1)CC(=O)Nc1ccc(c(c1)F)F

InChI 1/C19H11F5N4O/c20-16-4-2-12(7-17(16)21)26-18(29)8-13-5-6-28(27-13)14-3-1-11(10-25)15(9-14)19(22,23)24/h1-7,9H,8H2,(H,26,29)/f/h26H

InChI_3D 1S/C19H11F5N4O/c20-16-4-2-12(7-17(16)21)26-18(29)8-13-5-6-28(27-13)14-3-1-11(10-25)15(9-14)19(22,23)24/h1-7,9H,8H2,(H,26,29)

AuxInfo 1/1/N:2,4,3,5,6,9,8,18,7,1,10,13,16,12,11,14,15,17,19,25,26,27,28,29,20,23,21,22,24/E:(22,23,24)/F:m/E:m/rA:40nCCCCCCCCCCCCCCCCCCCNNNNOFFFFFHHHHHHHHHHH/rB:;d2;;d4;;;;d6;s1s2;s7d10;s3d7;s4d8;s5;s8d14;s6;;s16s17;s11;t1;d16;s9s12s21;s13s17;d17;s14;s15;s19;s19;s19;s2;s3;s4;s5;s6;s7;s8;s9;s18;s18;s23;/rC:5.1291,2.1857,0;3.9712,.8996,0;3.0148,.5903,0;-4.6468,.5399,0;-5.5993,.8444,0;;2.4809,2.2411,0;-4.1137,2.1911,0;1.0015,0,0;4.1777,1.8781,0;3.4374,2.5504,0;2.2648,1.2595,0;-3.9029,1.2082,0;-5.8102,1.8272,0;-5.0684,2.5055,0;-.3065,.9518,0;-2.2089,1.5691,0;-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;-6.7627,2.1316,0;-5.2782,3.4833,0;2.6705,3.7386,0;4.6256,3.3172,0;3.8588,4.5055,0;4.3428,.565,0;2.9116,.101,0;-4.5419,.051,0;-5.9698,.5086,0;-.2944,-.4041,0;2.1108,2.5773,0;-3.7418,2.5252,0;1.2949,-.4049,0;-1.412,.7848,0;-1.1034,1.736,0;-2.8476,.4106,0;

Duplicates CHEMBL5188878

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188750-0005188999/CHEMBL5188878.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188750-0005188999/CHEMBL5188878.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188750-0005188999/CHEMBL5188878.sdf

Formula	C₁₉H₁₁F₅N₄O
MW	406.32
InChIKey	NRMPTGXGLBKCIM-HXTKINSTNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	40
Number_Heavy_Atoms	29
Number_Rings	3
Number_Bonds	42
Rotat_Bonds	5
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	0
XLogP3	0
XLogP	4.18
logP	4.29518
PSA	70.71
MR	91.9967
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-155.19486
PM7_Total_Energy_ev	-5849.18508
PM7_Electronic_Energy_ev	-39460.92313
PM7_Dipole_Debye	7.83297
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.292
PM7_LUMO_Energy_ev	-2.128
PM7_COSMO_Area_square_ang	382.85
PM7_COSMO_Volue_cubic_ang	430.81
PM7_Electron_Affinity_ev	2.128
PM7_Ionization_Energy_ev	9.292
PM7_Energy_Gap_ev	7.164
PM7_Global_Hardness_ev	3.582
PM7_Global_Softness_ev	0.27917364600781686
PM7_Chemical_Potential_ev	-5.71
PM7_Electronigativity_ev	5.71
PM7_Back_Donation_Energy_ev	-0.8955
PM7_Electrophilicity_ev	4.551102735901731
OPENEYE_Name	2-[1-[4-cyano-3-(trifluoromethyl)phenyl]pyrazol-3-yl]-~{N}-(3,4-difluorophenyl)acetamide
SMILES	C(#N)c1ccc(cc1C(F)(F)F)n2ccc(n2)CC(=O)Nc3ccc(c(c3)F)F
Canonical_SMILES	N#Cc1ccc(cc1C(F)(F)F)n1ccc(n1)CC(=O)Nc1ccc(c(c1)F)F
InChI	1/C19H11F5N4O/c20-16-4-2-12(7-17(16)21)26-18(29)8-13-5-6-28(27-13)14-3-1-11(10-25)15(9-14)19(22,23)24/h1-7,9H,8H2,(H,26,29)/f/h26H
InChI_3D	1S/C19H11F5N4O/c20-16-4-2-12(7-17(16)21)26-18(29)8-13-5-6-28(27-13)14-3-1-11(10-25)15(9-14)19(22,23)24/h1-7,9H,8H2,(H,26,29)
AuxInfo	1/1/N:2,4,3,5,6,9,8,18,7,1,10,13,16,12,11,14,15,17,19,25,26,27,28,29,20,23,21,22,24/E:(22,23,24)/F:m/E:m/rA:40nCCCCCCCCCCCCCCCCCCCNNNNOFFFFFHHHHHHHHHHH/rB:;d2;;d4;;;;d6;s1s2;s7d10;s3d7;s4d8;s5;s8d14;s6;;s16s17;s11;t1;d16;s9s12s21;s13s17;d17;s14;s15;s19;s19;s19;s2;s3;s4;s5;s6;s7;s8;s9;s18;s18;s23;/rC:5.1291,2.1857,0;3.9712,.8996,0;3.0148,.5903,0;-4.6468,.5399,0;-5.5993,.8444,0;;2.4809,2.2411,0;-4.1137,2.1911,0;1.0015,0,0;4.1777,1.8781,0;3.4374,2.5504,0;2.2648,1.2595,0;-3.9029,1.2082,0;-5.8102,1.8272,0;-5.0684,2.5055,0;-.3065,.9518,0;-2.2089,1.5691,0;-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;-6.7627,2.1316,0;-5.2782,3.4833,0;2.6705,3.7386,0;4.6256,3.3172,0;3.8588,4.5055,0;4.3428,.565,0;2.9116,.101,0;-4.5419,.051,0;-5.9698,.5086,0;-.2944,-.4041,0;2.1108,2.5773,0;-3.7418,2.5252,0;1.2949,-.4049,0;-1.412,.7848,0;-1.1034,1.736,0;-2.8476,.4106,0;
Duplicates	CHEMBL5188878
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188750-0005188999/CHEMBL5188878.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188750-0005188999/CHEMBL5188878.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188750-0005188999/CHEMBL5188878.sdf