CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5192553 (2534953)

Formula C₃₃H₂₁F₃N₆O₂

MW 590.57

InChIKey SETPWEIYXKADRH-JGQOHXQGNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 65

Number_Heavy_Atoms 44

Number_Rings 7

Number_Bonds 71

Rotat_Bonds 6

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 8

HB_Donor 3

HB_Acceptor 4

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 8

Lipinski_Violations 2

XLogP3 0

XLogP 7.25

logP 8.6076

PSA 122.72

MR 161.384

ABS 0.17

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -23.18206

PM7_Total_Energy_ev -7439.53936

PM7_Electronic_Energy_ev -64664.73901

PM7_Dipole_Debye 7.49822

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.463

PM7_LUMO_Energy_ev -1.528

PM7_COSMO_Area_square_ang 569.05

PM7_COSMO_Volue_cubic_ang 648.28

PM7_Electron_Affinity_ev 1.528

PM7_Ionization_Energy_ev 8.463

PM7_Energy_Gap_ev 6.935

PM7_Global_Hardness_ev 3.4675

PM7_Global_Softness_ev 0.2883922134102379

PM7_Chemical_Potential_ev -4.9955

PM7_Electronigativity_ev 4.9955

PM7_Back_Donation_Energy_ev -0.866875

PM7_Electrophilicity_ev 3.5984167627974046

OPENEYE_Name ~{N}-(2-aminophenyl)-4-[5-[1-[4-(trifluoromethyl)phenyl]-9~{H}-pyrido[3,4-b]indol-3-yl]-1,3,4-oxadiazol-2-yl]benzamide

SMILES c1ccc2c(c1)c3cc(nc(c3[nH]2)c4ccc(cc4)C(F)(F)F)c5nnc(o5)c6ccc(cc6)C(=O)Nc7ccccc7N

Canonical_SMILES O=C(c1ccc(cc1)c1nnc(o1)c1nc(c2ccc(cc2)C(F)(F)F)c2c(c1)c1ccccc1[nH]2)Nc1ccccc1N

InChI 1/C33H21F3N6O2/c34-33(35,36)21-15-13-18(14-16-21)28-29-23(22-5-1-3-7-25(22)38-29)17-27(39-28)32-42-41-31(44-32)20-11-9-19(10-12-20)30(43)40-26-8-4-2-6-24(26)37/h1-17,38H,37H2,(H,40,43)/f/h40H

InChI_3D 1S/C33H21F3N6O2/c34-33(35,36)21-15-13-18(14-16-21)28-29-23(22-5-1-3-7-25(22)38-29)17-27(39-28)32-42-41-31(44-32)20-11-9-19(10-12-20)30(43)40-26-8-4-2-6-24(26)37/h1-17,38H,37H2,(H,40,43)

AuxInfo 1/1/N:1,3,2,4,5,15,14,16,10,11,6,7,8,9,12,13,17,20,22,21,23,18,19,26,24,27,28,29,25,32,30,31,33,42,43,44,38,37,34,39,35,36,40,41/E:(9,10)(11,12)(13,14)(15,16)(34,35,36)/F:m/E:m/rA:65nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNOOFFFHHHHHHHHHHHHHHHHHHHHH/rB:d1;;d3;s1;;;;;d6;s7;d8;s9;s2;s3;s4;;d5;d17s18;s8d9;s6d7;s10d11;s12d13;d14s18;s19;d15;d16s26;s17;s20d25;s21;s28;s22;s23;d28s29;d30;d31s35;s24s25;s26;s27s32;d32;s30s31;s33;s33;s33;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s17;s37;s38;s38;s39;/rC:;-.3143,.9606,0;5.5707,-9.7924,0;6.3807,-9.2059,0;.9816,-.2059,0;4.9324,-3.803,0;6.6577,-3.6195,0;3.5853,3.3965,0;5.2357,2.8615,0;5.0387,-4.8025,0;6.764,-4.6191,0;3.8952,4.3527,0;5.5457,3.8177,0;.3605,1.7075,0;4.6555,-9.3894,0;6.2745,-8.2064,0;3.3258,-.2052,0;1.6513,.5386,0;2.6563,.5419,0;4.2571,2.6558,0;5.7424,-3.2165,0;5.955,-5.2157,0;4.877,4.5682,0;1.3429,1.4971,0;2.9705,1.497,0;4.5492,-8.3898,0;5.3582,-7.7932,0;4.3095,.0013,0;3.9487,1.7045,0;5.6367,-2.2221,0;4.9782,-.7423,0;6.0607,-6.2101,0;5.1854,5.5195,0;4.6201,.9615,0;6.3795,-1.5503,0;5.9724,-.6353,0;2.1552,2.0893,0;3.634,-7.9869,0;5.2524,-6.7988,0;6.9748,-6.6157,0;4.7666,-1.72,0;4.2341,5.8278,0;6.1366,5.2111,0;5.4937,6.4707,0;-.3337,-.3724,0;-.8034,1.0645,0;5.6236,-10.2895,0;6.8375,-9.4094,0;1.1369,-.6812,0;4.4757,-3.5995,0;7.0614,-3.3246,0;3.0964,3.2915,0;5.57,2.4897,0;4.6337,-5.0957,0;7.2216,-4.8206,0;3.5593,4.7231,0;6.035,3.9206,0;.2068,2.1833,0;4.2517,-9.6843,0;6.6795,-7.9132,0;3.1701,-.6803,0;2.1548,2.5893,0;3.5796,-7.4898,0;3.2307,-8.2824,0;4.7954,-6.596,0;

Duplicates CHEMBL5192553

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192500-0005192749/CHEMBL5192553.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192500-0005192749/CHEMBL5192553.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192500-0005192749/CHEMBL5192553.sdf

Formula	C₃₃H₂₁F₃N₆O₂
MW	590.57
InChIKey	SETPWEIYXKADRH-JGQOHXQGNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	65
Number_Heavy_Atoms	44
Number_Rings	7
Number_Bonds	71
Rotat_Bonds	6
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	8
HB_Donor	3
HB_Acceptor	4
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	8
Lipinski_Violations	2
XLogP3	0
XLogP	7.25
logP	8.6076
PSA	122.72
MR	161.384
ABS	0.17
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-23.18206
PM7_Total_Energy_ev	-7439.53936
PM7_Electronic_Energy_ev	-64664.73901
PM7_Dipole_Debye	7.49822
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.463
PM7_LUMO_Energy_ev	-1.528
PM7_COSMO_Area_square_ang	569.05
PM7_COSMO_Volue_cubic_ang	648.28
PM7_Electron_Affinity_ev	1.528
PM7_Ionization_Energy_ev	8.463
PM7_Energy_Gap_ev	6.935
PM7_Global_Hardness_ev	3.4675
PM7_Global_Softness_ev	0.2883922134102379
PM7_Chemical_Potential_ev	-4.9955
PM7_Electronigativity_ev	4.9955
PM7_Back_Donation_Energy_ev	-0.866875
PM7_Electrophilicity_ev	3.5984167627974046
OPENEYE_Name	~{N}-(2-aminophenyl)-4-[5-[1-[4-(trifluoromethyl)phenyl]-9~{H}-pyrido[3,4-b]indol-3-yl]-1,3,4-oxadiazol-2-yl]benzamide
SMILES	c1ccc2c(c1)c3cc(nc(c3[nH]2)c4ccc(cc4)C(F)(F)F)c5nnc(o5)c6ccc(cc6)C(=O)Nc7ccccc7N
Canonical_SMILES	O=C(c1ccc(cc1)c1nnc(o1)c1nc(c2ccc(cc2)C(F)(F)F)c2c(c1)c1ccccc1[nH]2)Nc1ccccc1N
InChI	1/C33H21F3N6O2/c34-33(35,36)21-15-13-18(14-16-21)28-29-23(22-5-1-3-7-25(22)38-29)17-27(39-28)32-42-41-31(44-32)20-11-9-19(10-12-20)30(43)40-26-8-4-2-6-24(26)37/h1-17,38H,37H2,(H,40,43)/f/h40H
InChI_3D	1S/C33H21F3N6O2/c34-33(35,36)21-15-13-18(14-16-21)28-29-23(22-5-1-3-7-25(22)38-29)17-27(39-28)32-42-41-31(44-32)20-11-9-19(10-12-20)30(43)40-26-8-4-2-6-24(26)37/h1-17,38H,37H2,(H,40,43)
AuxInfo	1/1/N:1,3,2,4,5,15,14,16,10,11,6,7,8,9,12,13,17,20,22,21,23,18,19,26,24,27,28,29,25,32,30,31,33,42,43,44,38,37,34,39,35,36,40,41/E:(9,10)(11,12)(13,14)(15,16)(34,35,36)/F:m/E:m/rA:65nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNOOFFFHHHHHHHHHHHHHHHHHHHHH/rB:d1;;d3;s1;;;;;d6;s7;d8;s9;s2;s3;s4;;d5;d17s18;s8d9;s6d7;s10d11;s12d13;d14s18;s19;d15;d16s26;s17;s20d25;s21;s28;s22;s23;d28s29;d30;d31s35;s24s25;s26;s27s32;d32;s30s31;s33;s33;s33;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s17;s37;s38;s38;s39;/rC:;-.3143,.9606,0;5.5707,-9.7924,0;6.3807,-9.2059,0;.9816,-.2059,0;4.9324,-3.803,0;6.6577,-3.6195,0;3.5853,3.3965,0;5.2357,2.8615,0;5.0387,-4.8025,0;6.764,-4.6191,0;3.8952,4.3527,0;5.5457,3.8177,0;.3605,1.7075,0;4.6555,-9.3894,0;6.2745,-8.2064,0;3.3258,-.2052,0;1.6513,.5386,0;2.6563,.5419,0;4.2571,2.6558,0;5.7424,-3.2165,0;5.955,-5.2157,0;4.877,4.5682,0;1.3429,1.4971,0;2.9705,1.497,0;4.5492,-8.3898,0;5.3582,-7.7932,0;4.3095,.0013,0;3.9487,1.7045,0;5.6367,-2.2221,0;4.9782,-.7423,0;6.0607,-6.2101,0;5.1854,5.5195,0;4.6201,.9615,0;6.3795,-1.5503,0;5.9724,-.6353,0;2.1552,2.0893,0;3.634,-7.9869,0;5.2524,-6.7988,0;6.9748,-6.6157,0;4.7666,-1.72,0;4.2341,5.8278,0;6.1366,5.2111,0;5.4937,6.4707,0;-.3337,-.3724,0;-.8034,1.0645,0;5.6236,-10.2895,0;6.8375,-9.4094,0;1.1369,-.6812,0;4.4757,-3.5995,0;7.0614,-3.3246,0;3.0964,3.2915,0;5.57,2.4897,0;4.6337,-5.0957,0;7.2216,-4.8206,0;3.5593,4.7231,0;6.035,3.9206,0;.2068,2.1833,0;4.2517,-9.6843,0;6.6795,-7.9132,0;3.1701,-.6803,0;2.1548,2.5893,0;3.5796,-7.4898,0;3.2307,-8.2824,0;4.7954,-6.596,0;
Duplicates	CHEMBL5192553
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192500-0005192749/CHEMBL5192553.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192500-0005192749/CHEMBL5192553.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192500-0005192749/CHEMBL5192553.sdf