CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5189518 (2531607)

Formula C₂₆H₁₈F₃N₅S

MW 489.52

InChIKey QMKNNEGMFCGQTO-MJHPXVFFNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 53

Number_Heavy_Atoms 35

Number_Rings 5

Number_Bonds 57

Rotat_Bonds 6

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 5

HB_Donor 2

HB_Acceptor 3

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 5

Lipinski_Violations 1

XLogP3 0

XLogP 5.92

logP 7.9191

PSA 90.97

MR 132.665

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 9.35115

PM7_Total_Energy_ev -5939.90162

PM7_Electronic_Energy_ev -50205.30747

PM7_Dipole_Debye 3.0767

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.584

PM7_LUMO_Energy_ev -0.827

PM7_COSMO_Area_square_ang 449.85

PM7_COSMO_Volue_cubic_ang 549.33

PM7_Electron_Affinity_ev 0.827

PM7_Ionization_Energy_ev 8.584

PM7_Energy_Gap_ev 7.757

PM7_Global_Hardness_ev 3.8785

PM7_Global_Softness_ev 0.25783163594173003

PM7_Chemical_Potential_ev -4.7055

PM7_Electronigativity_ev 4.7055

PM7_Back_Donation_Energy_ev -0.969625

PM7_Electrophilicity_ev 2.854419266468996

OPENEYE_Name 5-phenyl-~{N}2-[5-(3-thienyl)-2-pyridyl]-~{N}4-[3-(trifluoromethyl)phenyl]pyrimidine-2,4-diamine

SMILES c1ccc(cc1)c2cnc(nc2Nc3cccc(c3)C(F)(F)F)Nc4ccc(cn4)c5ccsc5

Canonical_SMILES FC(c1cccc(c1)Nc1nc(ncc1c1ccccc1)Nc1ccc(cn1)c1ccsc1)(F)F

InChI 1/C26H18F3N5S/c27-26(28,29)20-7-4-8-21(13-20)32-24-22(17-5-2-1-3-6-17)15-31-25(34-24)33-23-10-9-18(14-30-23)19-11-12-35-16-19/h1-16H,(H2,30,31,32,33,34)/f/h32-33H

InChI_3D 1S/C26H18F3N5S/c27-26(28,29)20-7-4-8-21(13-20)32-24-22(17-5-2-1-3-6-17)15-31-25(34-24)33-23-10-9-18(14-30-23)19-11-12-35-16-19/h1-16H,(H2,30,31,32,33,34)

AuxInfo 1/1/N:1,2,3,4,5,6,8,9,7,10,11,15,12,13,14,16,17,18,19,21,22,20,23,24,25,26,32,33,34,27,28,30,31,29,35/E:(2,3)(5,6)(27,28,29)/F:m/E:m/rA:53nCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNFFFSHHHHHHHHHHHHHHHHHH/rB:d1;s1;;s2;d3;;d4;s4;d7;;;;;d11;;d5s6;s7d13;s11d16s18;d14s17;s8d12;d9s12;s10;s20;;s21;s13d23;s14d25;d24s25;s22s24;s23s25;s26;s26;s26;s15s16;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s30;s31;/rC:-7.5964,-1.3782,0;-6.7325,-1.8819,0;-7.598,-.3782,0;-4.3333,4.5105,0;-5.8613,-1.3805,0;-6.7268,.1232,0;;-5.2009,5.008,0;-4.3333,3.5053,0;-.8675,.4975,0;2.6478,.4034,0;-6.0683,3.5052,0;.8675,1.5027,0;-3.4669,-.0048,0;3.3148,-.3416,0;1.8348,-1.0001,0;-5.854,-.3753,0;.8675,.4975,0;1.7328,-.0038,0;-4.3373,.4977,0;-6.0683,4.5104,0;-5.2007,2.9976,0;-.8675,1.5027,0;-4.3346,1.4976,0;-2.5995,1.4976,0;-6.9337,5.0116,0;0,2.0104,0;-2.5937,.4926,0;-3.47,2.0001,0;-5.2007,1.9976,0;-1.735,2.0001,0;-7.4349,4.1463,0;-6.4325,5.877,0;-7.799,5.5128,0;2.8173,-1.2096,0;-8.0298,-1.6277,0;-6.7339,-2.3819,0;-8.031,-.1283,0;-3.9007,4.7612,0;-5.4293,-1.6323,0;-6.7276,.6232,0;0,-.5,0;-5.2009,5.508,0;-3.8995,3.2566,0;-1.3001,.2469,0;2.7525,.8923,0;-6.502,3.2565,0;1.3012,1.7514,0;-3.4683,-.5048,0;3.812,-.2893,0;1.4627,-1.3341,0;-5.6337,1.7476,0;-1.7365,2.5001,0;

Duplicates CHEMBL5189518

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189500-0005189749/CHEMBL5189518.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189500-0005189749/CHEMBL5189518.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189500-0005189749/CHEMBL5189518.sdf

Formula	C₂₆H₁₈F₃N₅S
MW	489.52
InChIKey	QMKNNEGMFCGQTO-MJHPXVFFNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	53
Number_Heavy_Atoms	35
Number_Rings	5
Number_Bonds	57
Rotat_Bonds	6
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	5
HB_Donor	2
HB_Acceptor	3
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	5
Lipinski_Violations	1
XLogP3	0
XLogP	5.92
logP	7.9191
PSA	90.97
MR	132.665
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	9.35115
PM7_Total_Energy_ev	-5939.90162
PM7_Electronic_Energy_ev	-50205.30747
PM7_Dipole_Debye	3.0767
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.584
PM7_LUMO_Energy_ev	-0.827
PM7_COSMO_Area_square_ang	449.85
PM7_COSMO_Volue_cubic_ang	549.33
PM7_Electron_Affinity_ev	0.827
PM7_Ionization_Energy_ev	8.584
PM7_Energy_Gap_ev	7.757
PM7_Global_Hardness_ev	3.8785
PM7_Global_Softness_ev	0.25783163594173003
PM7_Chemical_Potential_ev	-4.7055
PM7_Electronigativity_ev	4.7055
PM7_Back_Donation_Energy_ev	-0.969625
PM7_Electrophilicity_ev	2.854419266468996
OPENEYE_Name	5-phenyl-~{N}2-[5-(3-thienyl)-2-pyridyl]-~{N}4-[3-(trifluoromethyl)phenyl]pyrimidine-2,4-diamine
SMILES	c1ccc(cc1)c2cnc(nc2Nc3cccc(c3)C(F)(F)F)Nc4ccc(cn4)c5ccsc5
Canonical_SMILES	FC(c1cccc(c1)Nc1nc(ncc1c1ccccc1)Nc1ccc(cn1)c1ccsc1)(F)F
InChI	1/C26H18F3N5S/c27-26(28,29)20-7-4-8-21(13-20)32-24-22(17-5-2-1-3-6-17)15-31-25(34-24)33-23-10-9-18(14-30-23)19-11-12-35-16-19/h1-16H,(H2,30,31,32,33,34)/f/h32-33H
InChI_3D	1S/C26H18F3N5S/c27-26(28,29)20-7-4-8-21(13-20)32-24-22(17-5-2-1-3-6-17)15-31-25(34-24)33-23-10-9-18(14-30-23)19-11-12-35-16-19/h1-16H,(H2,30,31,32,33,34)
AuxInfo	1/1/N:1,2,3,4,5,6,8,9,7,10,11,15,12,13,14,16,17,18,19,21,22,20,23,24,25,26,32,33,34,27,28,30,31,29,35/E:(2,3)(5,6)(27,28,29)/F:m/E:m/rA:53nCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNFFFSHHHHHHHHHHHHHHHHHH/rB:d1;s1;;s2;d3;;d4;s4;d7;;;;;d11;;d5s6;s7d13;s11d16s18;d14s17;s8d12;d9s12;s10;s20;;s21;s13d23;s14d25;d24s25;s22s24;s23s25;s26;s26;s26;s15s16;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s30;s31;/rC:-7.5964,-1.3782,0;-6.7325,-1.8819,0;-7.598,-.3782,0;-4.3333,4.5105,0;-5.8613,-1.3805,0;-6.7268,.1232,0;;-5.2009,5.008,0;-4.3333,3.5053,0;-.8675,.4975,0;2.6478,.4034,0;-6.0683,3.5052,0;.8675,1.5027,0;-3.4669,-.0048,0;3.3148,-.3416,0;1.8348,-1.0001,0;-5.854,-.3753,0;.8675,.4975,0;1.7328,-.0038,0;-4.3373,.4977,0;-6.0683,4.5104,0;-5.2007,2.9976,0;-.8675,1.5027,0;-4.3346,1.4976,0;-2.5995,1.4976,0;-6.9337,5.0116,0;0,2.0104,0;-2.5937,.4926,0;-3.47,2.0001,0;-5.2007,1.9976,0;-1.735,2.0001,0;-7.4349,4.1463,0;-6.4325,5.877,0;-7.799,5.5128,0;2.8173,-1.2096,0;-8.0298,-1.6277,0;-6.7339,-2.3819,0;-8.031,-.1283,0;-3.9007,4.7612,0;-5.4293,-1.6323,0;-6.7276,.6232,0;0,-.5,0;-5.2009,5.508,0;-3.8995,3.2566,0;-1.3001,.2469,0;2.7525,.8923,0;-6.502,3.2565,0;1.3012,1.7514,0;-3.4683,-.5048,0;3.812,-.2893,0;1.4627,-1.3341,0;-5.6337,1.7476,0;-1.7365,2.5001,0;
Duplicates	CHEMBL5189518
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189500-0005189749/CHEMBL5189518.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189500-0005189749/CHEMBL5189518.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189500-0005189749/CHEMBL5189518.sdf