CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5196096 (2538855)

Formula C₂₉H₂₃F₃N₆O₃

MW 560.54

InChIKey YWBTYCXDYUNXIG-QQYWGXKINA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 64

Number_Heavy_Atoms 41

Number_Rings 5

Number_Bonds 68

Rotat_Bonds 10

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 9

HB_Donor 3

HB_Acceptor 4

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 9

Lipinski_Violations 2

XLogP3 0

XLogP 6.12

logP 7.0188

PSA 114.2

MR 147.297

ABS 0.17

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -90.84643

PM7_Total_Energy_ev -7270.37975

PM7_Electronic_Energy_ev -57033.97708

PM7_Dipole_Debye 5.63926

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.246

PM7_LUMO_Energy_ev -1.481

PM7_COSMO_Area_square_ang 556.29

PM7_COSMO_Volue_cubic_ang 616.36

PM7_Electron_Affinity_ev 1.481

PM7_Ionization_Energy_ev 8.246

PM7_Energy_Gap_ev 6.765

PM7_Global_Hardness_ev 3.3825

PM7_Global_Softness_ev 0.29563932002956395

PM7_Chemical_Potential_ev -4.8635

PM7_Electronigativity_ev 4.8635

PM7_Back_Donation_Energy_ev -0.845625

PM7_Electrophilicity_ev 3.4964718773096823

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

SMILES c1ccc(c(c1)C)NCC(=O)Nc2ccc(cc2)c3nc(no3)c4ccnc(c4)Nc5ccc(cc5)OC(F)(F)F

Canonical_SMILES O=C(Nc1ccc(cc1)c1onc(n1)c1ccnc(c1)Nc1ccc(cc1)OC(F)(F)F)CNc1ccccc1C

InChI 1/C29H23F3N6O3/c1-18-4-2-3-5-24(18)34-17-26(39)36-22-8-6-19(7-9-22)28-37-27(38-41-28)20-14-15-33-25(16-20)35-21-10-12-23(13-11-21)40-29(30,31)32/h2-16,34H,17H2,1H3,(H,33,35)(H,36,39)/f/h35-36H

InChI_3D 1S/C29H23F3N6O3/c1-18-4-2-3-5-24(18)34-17-26(39)36-22-8-6-19(7-9-22)28-37-27(38-41-28)20-14-15-33-25(16-20)35-21-10-12-23(13-11-21)40-29(30,31)32/h2-16,34H,17H2,1H3,(H,33,35)(H,36,39)

AuxInfo 1/1/N:27,1,2,5,6,3,4,7,8,9,10,11,12,13,15,14,28,18,16,17,19,20,22,21,23,26,24,25,29,39,40,41,30,35,33,34,31,32,36,38,37/E:(6,7)(8,9)(10,11)(12,13)(30,31,32)/F:m/E:m/rA:64nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNOOOFFFHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;s1;s2;d3;s4;;;d9;s10;;;d13;s3d4;s13d14;d5;s9d10;s7d8;d6s18;s11d12;s14;s17;s16;;s18;s26;;s15d23;s24d25;d24;s19s23;s20s26;s21s28;d26;s25s32;s22s29;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:-3.8156,-10.041,0;-3.2242,-9.2346,0;-2.0838,-3.2373,0;-.6818,-4.2594,0;-4.8103,-9.9378,0;-3.6316,-8.3157,0;-2.6759,-4.0495,0;-1.2739,-5.0716,0;2.6069,3.4951,0;.8719,3.5002,0;2.6099,4.5003,0;.8749,4.5054,0;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;-1.0897,-3.3463,0;;-5.2177,-9.0188,0;1.7379,3.0001,0;-2.274,-4.9708,0;-4.6304,-8.2031,0;1.7439,5.0105,0;.8675,1.5027,0;0,-1,0;-.5006,-2.5382,0;-3.8574,-5.6728,0;-6.2124,-8.9156,0;-4.4465,-6.4808,0;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;-5.0356,-7.2889,0;-4.2627,-4.7586,0;.4998,-2.5429,0;1.749,6.7605,0;3.114,6.3905,0;2.1191,8.1255,0;3.484,7.7554,0;-3.613,-10.4981,0;-2.7271,-9.2884,0;-2.2857,-2.7799,0;-.1845,-4.3117,0;-5.1043,-10.3422,0;-3.3358,-7.9125,0;-3.1729,-3.995,0;-1.0699,-5.5281,0;3.0388,3.2432,0;.4385,3.2508,0;3.0444,4.7477,0;.4419,4.7554,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;-6.1608,-8.4183,0;-6.264,-9.4129,0;-6.7097,-8.864,0;-4.8506,-6.1863,0;-4.0425,-6.7754,0;2.1673,1.7489,0;-2.6605,-6.236,0;-5.5328,-7.2358,0;

Duplicates CHEMBL5196096

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196000-0005196249/CHEMBL5196096.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196000-0005196249/CHEMBL5196096.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196000-0005196249/CHEMBL5196096.sdf

Formula	C₂₉H₂₃F₃N₆O₃
MW	560.54
InChIKey	YWBTYCXDYUNXIG-QQYWGXKINA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	64
Number_Heavy_Atoms	41
Number_Rings	5
Number_Bonds	68
Rotat_Bonds	10
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	9
HB_Donor	3
HB_Acceptor	4
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	9
Lipinski_Violations	2
XLogP3	0
XLogP	6.12
logP	7.0188
PSA	114.2
MR	147.297
ABS	0.17
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-90.84643
PM7_Total_Energy_ev	-7270.37975
PM7_Electronic_Energy_ev	-57033.97708
PM7_Dipole_Debye	5.63926
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.246
PM7_LUMO_Energy_ev	-1.481
PM7_COSMO_Area_square_ang	556.29
PM7_COSMO_Volue_cubic_ang	616.36
PM7_Electron_Affinity_ev	1.481
PM7_Ionization_Energy_ev	8.246
PM7_Energy_Gap_ev	6.765
PM7_Global_Hardness_ev	3.3825
PM7_Global_Softness_ev	0.29563932002956395
PM7_Chemical_Potential_ev	-4.8635
PM7_Electronigativity_ev	4.8635
PM7_Back_Donation_Energy_ev	-0.845625
PM7_Electrophilicity_ev	3.4964718773096823
OPENEYE_Name	2-(2-methylanilino)-~{N}-[4-[3-[2-[4-(trifluoromethoxy)anilino]-4-pyridyl]-1,2,4-oxadiazol-5-yl]phenyl]acetamide
SMILES	c1ccc(c(c1)C)NCC(=O)Nc2ccc(cc2)c3nc(no3)c4ccnc(c4)Nc5ccc(cc5)OC(F)(F)F
Canonical_SMILES	O=C(Nc1ccc(cc1)c1onc(n1)c1ccnc(c1)Nc1ccc(cc1)OC(F)(F)F)CNc1ccccc1C
InChI	1/C29H23F3N6O3/c1-18-4-2-3-5-24(18)34-17-26(39)36-22-8-6-19(7-9-22)28-37-27(38-41-28)20-14-15-33-25(16-20)35-21-10-12-23(13-11-21)40-29(30,31)32/h2-16,34H,17H2,1H3,(H,33,35)(H,36,39)/f/h35-36H
InChI_3D	1S/C29H23F3N6O3/c1-18-4-2-3-5-24(18)34-17-26(39)36-22-8-6-19(7-9-22)28-37-27(38-41-28)20-14-15-33-25(16-20)35-21-10-12-23(13-11-21)40-29(30,31)32/h2-16,34H,17H2,1H3,(H,33,35)(H,36,39)
AuxInfo	1/1/N:27,1,2,5,6,3,4,7,8,9,10,11,12,13,15,14,28,18,16,17,19,20,22,21,23,26,24,25,29,39,40,41,30,35,33,34,31,32,36,38,37/E:(6,7)(8,9)(10,11)(12,13)(30,31,32)/F:m/E:m/rA:64nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNOOOFFFHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;s1;s2;d3;s4;;;d9;s10;;;d13;s3d4;s13d14;d5;s9d10;s7d8;d6s18;s11d12;s14;s17;s16;;s18;s26;;s15d23;s24d25;d24;s19s23;s20s26;s21s28;d26;s25s32;s22s29;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:-3.8156,-10.041,0;-3.2242,-9.2346,0;-2.0838,-3.2373,0;-.6818,-4.2594,0;-4.8103,-9.9378,0;-3.6316,-8.3157,0;-2.6759,-4.0495,0;-1.2739,-5.0716,0;2.6069,3.4951,0;.8719,3.5002,0;2.6099,4.5003,0;.8749,4.5054,0;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;-1.0897,-3.3463,0;;-5.2177,-9.0188,0;1.7379,3.0001,0;-2.274,-4.9708,0;-4.6304,-8.2031,0;1.7439,5.0105,0;.8675,1.5027,0;0,-1,0;-.5006,-2.5382,0;-3.8574,-5.6728,0;-6.2124,-8.9156,0;-4.4465,-6.4808,0;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;-5.0356,-7.2889,0;-4.2627,-4.7586,0;.4998,-2.5429,0;1.749,6.7605,0;3.114,6.3905,0;2.1191,8.1255,0;3.484,7.7554,0;-3.613,-10.4981,0;-2.7271,-9.2884,0;-2.2857,-2.7799,0;-.1845,-4.3117,0;-5.1043,-10.3422,0;-3.3358,-7.9125,0;-3.1729,-3.995,0;-1.0699,-5.5281,0;3.0388,3.2432,0;.4385,3.2508,0;3.0444,4.7477,0;.4419,4.7554,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;-6.1608,-8.4183,0;-6.264,-9.4129,0;-6.7097,-8.864,0;-4.8506,-6.1863,0;-4.0425,-6.7754,0;2.1673,1.7489,0;-2.6605,-6.236,0;-5.5328,-7.2358,0;
Duplicates	CHEMBL5196096
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196000-0005196249/CHEMBL5196096.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196000-0005196249/CHEMBL5196096.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196000-0005196249/CHEMBL5196096.sdf