CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5191157 (2533449)

Formula C₂₅H₁₆F₃N₃O₃

MW 463.42

InChIKey WLULQHXOQUZJLL-VJSLDGLSNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 50

Number_Heavy_Atoms 34

Number_Rings 5

Number_Bonds 54

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 4.79

logP 6.3094

PSA 77.25

MR 120.45

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -129.73877

PM7_Total_Energy_ev -6126.52291

PM7_Electronic_Energy_ev -50975.66785

PM7_Dipole_Debye 4.2158

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.227

PM7_LUMO_Energy_ev -1.432

PM7_COSMO_Area_square_ang 412.12

PM7_COSMO_Volue_cubic_ang 499.11

PM7_Electron_Affinity_ev 1.432

PM7_Ionization_Energy_ev 9.227

PM7_Energy_Gap_ev 7.795

PM7_Global_Hardness_ev 3.8975

PM7_Global_Softness_ev 0.25657472738935216

PM7_Chemical_Potential_ev -5.3295

PM7_Electronigativity_ev 5.3295

PM7_Back_Donation_Energy_ev -0.974375

PM7_Electrophilicity_ev 3.6438191468890313

OPENEYE_Name ~{N}-(1,6-naphthyridin-2-yl)-7-[2-(2,2,2-trifluoroethoxy)phenyl]benzofuran-2-carboxamide

SMILES c1ccc(c(c1)c2cccc3c2oc(c3)C(=O)Nc4ccc5cnccc5n4)OCC(F)(F)F

Canonical_SMILES O=C(c1cc2c(o1)c(ccc2)c1ccccc1OCC(F)(F)F)Nc1ccc2c(n1)ccnc2

InChI 1/C25H16F3N3O3/c26-25(27,28)14-33-20-7-2-1-5-17(20)18-6-3-4-15-12-21(34-23(15)18)24(32)31-22-9-8-16-13-29-11-10-19(16)30-22/h1-13H,14H2,(H,30,31,32)/f/h31H

InChI_3D 1S/C25H16F3N3O3/c26-25(27,28)14-33-20-7-2-1-5-17(20)18-6-3-4-15-12-21(34-23(15)18)24(32)31-22-9-8-16-13-29-11-10-19(16)30-22/h1-13H,14H2,(H,30,31,32)

AuxInfo 1/1/N:1,2,3,4,6,7,8,5,9,10,12,11,13,24,14,15,17,16,18,20,21,22,19,23,25,32,33,34,26,27,28,29,31,30/E:(26,27,28)/F:m/E:m/rA:50nCCCCCCCCCCCCCCCCCCCCCCCCCNNNOOOFFFHHHHHHHHHHHHHHHH/rB:d1;;d3;;s1;s3;s2;d5;;;d10;;s4s11;s5s13;d7;d6s16;s10d15;d14s16;d8s17;d11;s9;s21;;s24;s12d13;s18d22;s22s23;d23;s19s21;s20s24;s25;s25;s25;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s24;s24;s28;/rC:4.8292,.7146,0;5.8291,.7033,0;4.3526,5.0633,0;3.352,5.0658,0;-.8766,-.498,0;4.3339,1.5833,0;4.8508,4.1896,0;6.339,1.5696,0;;-2.6098,1.5258,0;1.8577,4.0005,0;-3.4805,1.0162,0;-2.6098,-.492,0;2.8439,4.2045,0;-1.7434,.0073,0;4.3484,3.3183,0;4.8437,2.4496,0;-1.7391,1.0162,0;3.3427,3.3297,0;5.8488,2.4472,0;1.747,2.9994,0;.0043,1.0087,0;.8783,2.5041,0;7.356,3.3006,0;8.356,3.2923,0;-3.4805,.0073,0;-.868,1.5198,0;.873,1.5041,0;.015,3.0087,0;2.6648,2.585,0;6.3561,3.309,0;8.3476,2.2923,0;8.3643,4.2923,0;9.3559,3.284,0;4.5755,.2836,0;6.0749,.2679,0;4.6043,5.4953,0;3.1046,5.5003,0;-.8794,-.998,0;3.8339,1.5868,0;5.3508,4.1884,0;6.8389,1.564,0;.4316,-.2524,0;-2.6098,2.0258,0;1.4879,4.3371,0;-3.9143,1.2649,0;-2.6093,-.992,0;7.3602,3.8006,0;7.3518,2.8007,0;1.3047,1.2518,0;

Duplicates CHEMBL5191157

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191000-0005191249/CHEMBL5191157.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191000-0005191249/CHEMBL5191157.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191000-0005191249/CHEMBL5191157.sdf

Formula	C₂₅H₁₆F₃N₃O₃
MW	463.42
InChIKey	WLULQHXOQUZJLL-VJSLDGLSNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	50
Number_Heavy_Atoms	34
Number_Rings	5
Number_Bonds	54
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	4.79
logP	6.3094
PSA	77.25
MR	120.45
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-129.73877
PM7_Total_Energy_ev	-6126.52291
PM7_Electronic_Energy_ev	-50975.66785
PM7_Dipole_Debye	4.2158
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.227
PM7_LUMO_Energy_ev	-1.432
PM7_COSMO_Area_square_ang	412.12
PM7_COSMO_Volue_cubic_ang	499.11
PM7_Electron_Affinity_ev	1.432
PM7_Ionization_Energy_ev	9.227
PM7_Energy_Gap_ev	7.795
PM7_Global_Hardness_ev	3.8975
PM7_Global_Softness_ev	0.25657472738935216
PM7_Chemical_Potential_ev	-5.3295
PM7_Electronigativity_ev	5.3295
PM7_Back_Donation_Energy_ev	-0.974375
PM7_Electrophilicity_ev	3.6438191468890313
OPENEYE_Name	~{N}-(1,6-naphthyridin-2-yl)-7-[2-(2,2,2-trifluoroethoxy)phenyl]benzofuran-2-carboxamide
SMILES	c1ccc(c(c1)c2cccc3c2oc(c3)C(=O)Nc4ccc5cnccc5n4)OCC(F)(F)F
Canonical_SMILES	O=C(c1cc2c(o1)c(ccc2)c1ccccc1OCC(F)(F)F)Nc1ccc2c(n1)ccnc2
InChI	1/C25H16F3N3O3/c26-25(27,28)14-33-20-7-2-1-5-17(20)18-6-3-4-15-12-21(34-23(15)18)24(32)31-22-9-8-16-13-29-11-10-19(16)30-22/h1-13H,14H2,(H,30,31,32)/f/h31H
InChI_3D	1S/C25H16F3N3O3/c26-25(27,28)14-33-20-7-2-1-5-17(20)18-6-3-4-15-12-21(34-23(15)18)24(32)31-22-9-8-16-13-29-11-10-19(16)30-22/h1-13H,14H2,(H,30,31,32)
AuxInfo	1/1/N:1,2,3,4,6,7,8,5,9,10,12,11,13,24,14,15,17,16,18,20,21,22,19,23,25,32,33,34,26,27,28,29,31,30/E:(26,27,28)/F:m/E:m/rA:50nCCCCCCCCCCCCCCCCCCCCCCCCCNNNOOOFFFHHHHHHHHHHHHHHHH/rB:d1;;d3;;s1;s3;s2;d5;;;d10;;s4s11;s5s13;d7;d6s16;s10d15;d14s16;d8s17;d11;s9;s21;;s24;s12d13;s18d22;s22s23;d23;s19s21;s20s24;s25;s25;s25;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s24;s24;s28;/rC:4.8292,.7146,0;5.8291,.7033,0;4.3526,5.0633,0;3.352,5.0658,0;-.8766,-.498,0;4.3339,1.5833,0;4.8508,4.1896,0;6.339,1.5696,0;;-2.6098,1.5258,0;1.8577,4.0005,0;-3.4805,1.0162,0;-2.6098,-.492,0;2.8439,4.2045,0;-1.7434,.0073,0;4.3484,3.3183,0;4.8437,2.4496,0;-1.7391,1.0162,0;3.3427,3.3297,0;5.8488,2.4472,0;1.747,2.9994,0;.0043,1.0087,0;.8783,2.5041,0;7.356,3.3006,0;8.356,3.2923,0;-3.4805,.0073,0;-.868,1.5198,0;.873,1.5041,0;.015,3.0087,0;2.6648,2.585,0;6.3561,3.309,0;8.3476,2.2923,0;8.3643,4.2923,0;9.3559,3.284,0;4.5755,.2836,0;6.0749,.2679,0;4.6043,5.4953,0;3.1046,5.5003,0;-.8794,-.998,0;3.8339,1.5868,0;5.3508,4.1884,0;6.8389,1.564,0;.4316,-.2524,0;-2.6098,2.0258,0;1.4879,4.3371,0;-3.9143,1.2649,0;-2.6093,-.992,0;7.3602,3.8006,0;7.3518,2.8007,0;1.3047,1.2518,0;
Duplicates	CHEMBL5191157
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191000-0005191249/CHEMBL5191157.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191000-0005191249/CHEMBL5191157.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191000-0005191249/CHEMBL5191157.sdf