CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5187208 (2529104)

Formula C₂₉H₂₃F₃N₆O₄

MW 576.54

InChIKey QMWFPTOYMMYDJE-QQYWGXKINA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 65

Number_Heavy_Atoms 42

Number_Rings 5

Number_Bonds 69

Rotat_Bonds 11

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 10

HB_Donor 3

HB_Acceptor 4

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 10

Lipinski_Violations 2

XLogP3 0

XLogP 5.68

logP 6.719

PSA 123.43

MR 148.823

ABS 0.17

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -122.63243

PM7_Total_Energy_ev -7565.27474

PM7_Electronic_Energy_ev -59007.91439

PM7_Dipole_Debye 7.32124

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.442

PM7_LUMO_Energy_ev -1.473

PM7_COSMO_Area_square_ang 572.01

PM7_COSMO_Volue_cubic_ang 629.75

PM7_Electron_Affinity_ev 1.473

PM7_Ionization_Energy_ev 8.442

PM7_Energy_Gap_ev 6.969

PM7_Global_Hardness_ev 3.4845

PM7_Global_Softness_ev 0.2869852202611565

PM7_Chemical_Potential_ev -4.9575

PM7_Electronigativity_ev 4.9575

PM7_Back_Donation_Energy_ev -0.871125

PM7_Electrophilicity_ev 3.5265900774860093

OPENEYE_Name 2-(3-methoxyanilino)-~{N}-[4-[3-[2-[4-(trifluoromethoxy)anilino]-4-pyridyl]-1,2,4-oxadiazol-5-yl]phenyl]acetamide

SMILES c1cc(cc(c1)OC)NCC(=O)Nc2ccc(cc2)c3nc(no3)c4ccnc(c4)Nc5ccc(cc5)OC(F)(F)F

Canonical_SMILES COc1cccc(c1)NCC(=O)Nc1ccc(cc1)c1onc(n1)c1ccnc(c1)Nc1ccc(cc1)OC(F)(F)F

InChI 1/C29H23F3N6O4/c1-40-24-4-2-3-22(16-24)34-17-26(39)36-21-7-5-18(6-8-21)28-37-27(38-42-28)19-13-14-33-25(15-19)35-20-9-11-23(12-10-20)41-29(30,31)32/h2-16,34H,17H2,1H3,(H,33,35)(H,36,39)/f/h35-36H

InChI_3D 1S/C29H23F3N6O4/c1-40-24-4-2-3-22(16-24)34-17-26(39)36-21-7-5-18(6-8-21)28-37-27(38-42-28)19-13-14-33-25(15-19)35-20-9-11-23(12-10-20)41-29(30,31)32/h2-16,34H,17H2,1H3,(H,33,35)(H,36,39)

AuxInfo 1/1/N:27,1,4,9,2,3,5,6,7,8,10,11,12,15,13,14,28,16,17,18,19,20,21,22,23,26,24,25,29,40,41,42,30,35,33,34,31,32,36,38,39,37/E:(5,6)(7,8)(9,10)(11,12)(30,31,32)/F:m/E:m/rA:65nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNOOOOFFFHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d1;d2;s3;;;s1;d7;s8;;;;d12;s2d3;s12d13;s7d8;s5d6;s4d14;s10d11;d9s14;s13;s17;s16;;;s26;;s15d23;s24d25;d24;s18s23;s19s26;s20s28;d26;s25s32;s22s27;s21s29;s29;s29;s29;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s27;s27;s27;s28;s28;s33;s34;s35;/rC:6.2155,-8.9085,0;.6818,-4.2594,0;2.0838,-3.2373,0;5.2207,-9.0103,0;1.2739,-5.0716,0;2.6759,-4.0495,0;2.6069,3.4951,0;.8719,3.5002,0;6.6242,-7.9902,0;2.6099,4.5003,0;.8749,4.5054,0;-.8675,.4975,0;.8675,.4975,0;5.0391,-7.2847,0;-.8675,1.5027,0;1.0897,-3.3463,0;;1.7379,3.0001,0;2.274,-4.9708,0;4.6304,-8.2031,0;1.7439,5.0105,0;6.0381,-7.1736,0;.8675,1.5027,0;0,-1,0;.5006,-2.5382,0;2.4578,-6.6931,0;5.8567,-5.4511,0;3.0469,-7.5012,0;2.6165,7.258,0;0,2.0104,0;.8109,-1.5877,0;-.811,-1.5877,0;1.735,2.0001,0;2.8631,-5.7789,0;3.636,-8.3092,0;1.4635,-6.7992,0;-.4998,-2.5429,0;6.4446,-6.26,0;1.749,6.7605,0;3.114,6.3905,0;2.1191,8.1255,0;3.484,7.7554,0;6.5089,-9.3134,0;.1845,-4.3117,0;2.2857,-2.7799,0;5.0174,-9.4671,0;1.0699,-5.5281,0;3.1729,-3.995,0;3.0388,3.2432,0;.4385,3.2508,0;7.1216,-7.9393,0;3.0444,4.7477,0;.4419,4.7554,0;-1.3001,.2469,0;1.3001,.2469,0;4.7439,-6.8811,0;-1.3012,1.7514,0;5.4523,-5.745,0;6.2612,-5.1571,0;5.5628,-5.0466,0;2.6429,-7.7957,0;3.451,-7.2066,0;2.1673,1.7489,0;3.3603,-5.7258,0;3.4334,-8.7663,0;

Duplicates CHEMBL5187208

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187000-0005187249/CHEMBL5187208.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187000-0005187249/CHEMBL5187208.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187000-0005187249/CHEMBL5187208.sdf

Formula	C₂₉H₂₃F₃N₆O₄
MW	576.54
InChIKey	QMWFPTOYMMYDJE-QQYWGXKINA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	65
Number_Heavy_Atoms	42
Number_Rings	5
Number_Bonds	69
Rotat_Bonds	11
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	10
HB_Donor	3
HB_Acceptor	4
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	10
Lipinski_Violations	2
XLogP3	0
XLogP	5.68
logP	6.719
PSA	123.43
MR	148.823
ABS	0.17
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-122.63243
PM7_Total_Energy_ev	-7565.27474
PM7_Electronic_Energy_ev	-59007.91439
PM7_Dipole_Debye	7.32124
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.442
PM7_LUMO_Energy_ev	-1.473
PM7_COSMO_Area_square_ang	572.01
PM7_COSMO_Volue_cubic_ang	629.75
PM7_Electron_Affinity_ev	1.473
PM7_Ionization_Energy_ev	8.442
PM7_Energy_Gap_ev	6.969
PM7_Global_Hardness_ev	3.4845
PM7_Global_Softness_ev	0.2869852202611565
PM7_Chemical_Potential_ev	-4.9575
PM7_Electronigativity_ev	4.9575
PM7_Back_Donation_Energy_ev	-0.871125
PM7_Electrophilicity_ev	3.5265900774860093
OPENEYE_Name	2-(3-methoxyanilino)-~{N}-[4-[3-[2-[4-(trifluoromethoxy)anilino]-4-pyridyl]-1,2,4-oxadiazol-5-yl]phenyl]acetamide
SMILES	c1cc(cc(c1)OC)NCC(=O)Nc2ccc(cc2)c3nc(no3)c4ccnc(c4)Nc5ccc(cc5)OC(F)(F)F
Canonical_SMILES	COc1cccc(c1)NCC(=O)Nc1ccc(cc1)c1onc(n1)c1ccnc(c1)Nc1ccc(cc1)OC(F)(F)F
InChI	1/C29H23F3N6O4/c1-40-24-4-2-3-22(16-24)34-17-26(39)36-21-7-5-18(6-8-21)28-37-27(38-42-28)19-13-14-33-25(15-19)35-20-9-11-23(12-10-20)41-29(30,31)32/h2-16,34H,17H2,1H3,(H,33,35)(H,36,39)/f/h35-36H
InChI_3D	1S/C29H23F3N6O4/c1-40-24-4-2-3-22(16-24)34-17-26(39)36-21-7-5-18(6-8-21)28-37-27(38-42-28)19-13-14-33-25(15-19)35-20-9-11-23(12-10-20)41-29(30,31)32/h2-16,34H,17H2,1H3,(H,33,35)(H,36,39)
AuxInfo	1/1/N:27,1,4,9,2,3,5,6,7,8,10,11,12,15,13,14,28,16,17,18,19,20,21,22,23,26,24,25,29,40,41,42,30,35,33,34,31,32,36,38,39,37/E:(5,6)(7,8)(9,10)(11,12)(30,31,32)/F:m/E:m/rA:65nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNOOOOFFFHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d1;d2;s3;;;s1;d7;s8;;;;d12;s2d3;s12d13;s7d8;s5d6;s4d14;s10d11;d9s14;s13;s17;s16;;;s26;;s15d23;s24d25;d24;s18s23;s19s26;s20s28;d26;s25s32;s22s27;s21s29;s29;s29;s29;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s27;s27;s27;s28;s28;s33;s34;s35;/rC:6.2155,-8.9085,0;.6818,-4.2594,0;2.0838,-3.2373,0;5.2207,-9.0103,0;1.2739,-5.0716,0;2.6759,-4.0495,0;2.6069,3.4951,0;.8719,3.5002,0;6.6242,-7.9902,0;2.6099,4.5003,0;.8749,4.5054,0;-.8675,.4975,0;.8675,.4975,0;5.0391,-7.2847,0;-.8675,1.5027,0;1.0897,-3.3463,0;;1.7379,3.0001,0;2.274,-4.9708,0;4.6304,-8.2031,0;1.7439,5.0105,0;6.0381,-7.1736,0;.8675,1.5027,0;0,-1,0;.5006,-2.5382,0;2.4578,-6.6931,0;5.8567,-5.4511,0;3.0469,-7.5012,0;2.6165,7.258,0;0,2.0104,0;.8109,-1.5877,0;-.811,-1.5877,0;1.735,2.0001,0;2.8631,-5.7789,0;3.636,-8.3092,0;1.4635,-6.7992,0;-.4998,-2.5429,0;6.4446,-6.26,0;1.749,6.7605,0;3.114,6.3905,0;2.1191,8.1255,0;3.484,7.7554,0;6.5089,-9.3134,0;.1845,-4.3117,0;2.2857,-2.7799,0;5.0174,-9.4671,0;1.0699,-5.5281,0;3.1729,-3.995,0;3.0388,3.2432,0;.4385,3.2508,0;7.1216,-7.9393,0;3.0444,4.7477,0;.4419,4.7554,0;-1.3001,.2469,0;1.3001,.2469,0;4.7439,-6.8811,0;-1.3012,1.7514,0;5.4523,-5.745,0;6.2612,-5.1571,0;5.5628,-5.0466,0;2.6429,-7.7957,0;3.451,-7.2066,0;2.1673,1.7489,0;3.3603,-5.7258,0;3.4334,-8.7663,0;
Duplicates	CHEMBL5187208
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187000-0005187249/CHEMBL5187208.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187000-0005187249/CHEMBL5187208.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187000-0005187249/CHEMBL5187208.sdf