CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5189741 (2531859)

Formula C₂₈H₂₀ClF₃N₆O₃

MW 580.96

InChIKey BZYFQQWTSJMREK-QQYWGXKINA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 61

Number_Heavy_Atoms 41

Number_Rings 5

Number_Bonds 65

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 6.44

logP 7.3638

PSA 114.2

MR 147.341

ABS 0.17

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -92.66727

PM7_Total_Energy_ev -7373.88483

PM7_Electronic_Energy_ev -56671.29337

PM7_Dipole_Debye 5.16255

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.569

PM7_LUMO_Energy_ev -1.541

PM7_COSMO_Area_square_ang 561.85

PM7_COSMO_Volue_cubic_ang 619.39

PM7_Electron_Affinity_ev 1.541

PM7_Ionization_Energy_ev 8.569

PM7_Energy_Gap_ev 7.028

PM7_Global_Hardness_ev 3.514

PM7_Global_Softness_ev 0.28457598178713717

PM7_Chemical_Potential_ev -5.055

PM7_Electronigativity_ev 5.055

PM7_Back_Donation_Energy_ev -0.8785

PM7_Electrophilicity_ev 3.6358885885031302

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

SMILES c1cc(cc(c1)Cl)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)CNc1cccc(c1)Cl

InChI 1/C28H20ClF3N6O3/c29-19-2-1-3-22(15-19)34-16-25(39)36-21-6-4-17(5-7-21)27-37-26(38-41-27)18-12-13-33-24(14-18)35-20-8-10-23(11-9-20)40-28(30,31)32/h1-15,34H,16H2,(H,33,35)(H,36,39)/f/h35-36H

InChI_3D 1S/C28H20ClF3N6O3/c29-19-2-1-3-22(15-19)34-16-25(39)36-21-6-4-17(5-7-21)27-37-26(38-41-27)18-12-13-33-24(14-18)35-20-8-10-23(11-9-20)40-28(30,31)32/h1-15,34H,16H2,(H,33,35)(H,36,39)

AuxInfo 1/1/N:1,11,4,2,3,5,6,7,8,9,10,12,15,13,14,27,16,17,22,18,19,20,21,23,26,24,25,28,41,38,39,40,29,34,32,33,30,31,35,37,36/E:(4,5)(6,7)(8,9)(10,11)(30,31,32)/F:m/E:m/rA:61nCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNOOOFFFClHHHHHHHHHHHHHHHHHHHH/rB:;;d1;d2;s3;;;d7;s8;s1;;;;d12;s2d3;s12d13;s7d8;s5d6;s4d14;s9d10;d11s14;s13;s17;s16;;s26;;s15d23;s24d25;d24;s18s23;s19s26;s20s27;d26;s25s31;s21s28;s28;s28;s28;s22;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s27;s27;s32;s33;s34;/rC:4.817,-9.928,0;2.0838,-3.2373,0;.6818,-4.2594,0;5.2183,-9.012,0;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;3.8177,-10.0362,0;-.8675,.4975,0;.8675,.4975,0;3.631,-8.3112,0;-.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;3.2196,-9.2283,0;.8675,1.5027,0;0,-1,0;.5006,-2.5382,0;3.8574,-5.6728,0;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;2.2254,-9.3359,0;5.1127,-10.3312,0;2.2857,-2.7799,0;.1845,-4.3117,0;5.7154,-8.9583,0;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;3.6171,-10.4942,0;-1.3001,.2469,0;1.3001,.2469,0;3.3371,-7.9068,0;-1.3012,1.7514,0;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 CHEMBL5189741

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189500-0005189749/CHEMBL5189741.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189500-0005189749/CHEMBL5189741.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189500-0005189749/CHEMBL5189741.sdf

Formula	C₂₈H₂₀ClF₃N₆O₃
MW	580.96
InChIKey	BZYFQQWTSJMREK-QQYWGXKINA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	61
Number_Heavy_Atoms	41
Number_Rings	5
Number_Bonds	65
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	6.44
logP	7.3638
PSA	114.2
MR	147.341
ABS	0.17
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-92.66727
PM7_Total_Energy_ev	-7373.88483
PM7_Electronic_Energy_ev	-56671.29337
PM7_Dipole_Debye	5.16255
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.569
PM7_LUMO_Energy_ev	-1.541
PM7_COSMO_Area_square_ang	561.85
PM7_COSMO_Volue_cubic_ang	619.39
PM7_Electron_Affinity_ev	1.541
PM7_Ionization_Energy_ev	8.569
PM7_Energy_Gap_ev	7.028
PM7_Global_Hardness_ev	3.514
PM7_Global_Softness_ev	0.28457598178713717
PM7_Chemical_Potential_ev	-5.055
PM7_Electronigativity_ev	5.055
PM7_Back_Donation_Energy_ev	-0.8785
PM7_Electrophilicity_ev	3.6358885885031302
OPENEYE_Name	2-(3-chloroanilino)-~{N}-[4-[3-[2-[4-(trifluoromethoxy)anilino]-4-pyridyl]-1,2,4-oxadiazol-5-yl]phenyl]acetamide
SMILES	c1cc(cc(c1)Cl)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)CNc1cccc(c1)Cl
InChI	1/C28H20ClF3N6O3/c29-19-2-1-3-22(15-19)34-16-25(39)36-21-6-4-17(5-7-21)27-37-26(38-41-27)18-12-13-33-24(14-18)35-20-8-10-23(11-9-20)40-28(30,31)32/h1-15,34H,16H2,(H,33,35)(H,36,39)/f/h35-36H
InChI_3D	1S/C28H20ClF3N6O3/c29-19-2-1-3-22(15-19)34-16-25(39)36-21-6-4-17(5-7-21)27-37-26(38-41-27)18-12-13-33-24(14-18)35-20-8-10-23(11-9-20)40-28(30,31)32/h1-15,34H,16H2,(H,33,35)(H,36,39)
AuxInfo	1/1/N:1,11,4,2,3,5,6,7,8,9,10,12,15,13,14,27,16,17,22,18,19,20,21,23,26,24,25,28,41,38,39,40,29,34,32,33,30,31,35,37,36/E:(4,5)(6,7)(8,9)(10,11)(30,31,32)/F:m/E:m/rA:61nCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNOOOFFFClHHHHHHHHHHHHHHHHHHHH/rB:;;d1;d2;s3;;;d7;s8;s1;;;;d12;s2d3;s12d13;s7d8;s5d6;s4d14;s9d10;d11s14;s13;s17;s16;;s26;;s15d23;s24d25;d24;s18s23;s19s26;s20s27;d26;s25s31;s21s28;s28;s28;s28;s22;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s27;s27;s32;s33;s34;/rC:4.817,-9.928,0;2.0838,-3.2373,0;.6818,-4.2594,0;5.2183,-9.012,0;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;3.8177,-10.0362,0;-.8675,.4975,0;.8675,.4975,0;3.631,-8.3112,0;-.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;3.2196,-9.2283,0;.8675,1.5027,0;0,-1,0;.5006,-2.5382,0;3.8574,-5.6728,0;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;2.2254,-9.3359,0;5.1127,-10.3312,0;2.2857,-2.7799,0;.1845,-4.3117,0;5.7154,-8.9583,0;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;3.6171,-10.4942,0;-1.3001,.2469,0;1.3001,.2469,0;3.3371,-7.9068,0;-1.3012,1.7514,0;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	CHEMBL5189741
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189500-0005189749/CHEMBL5189741.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189500-0005189749/CHEMBL5189741.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189500-0005189749/CHEMBL5189741.sdf