CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5186296 (2528138)

Formula C₂₇H₁₉F₃N₆OS

MW 532.55

InChIKey JTKAVNDDWAVVLR-CMAUSNMZNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 57

Number_Heavy_Atoms 38

Number_Rings 5

Number_Bonds 61

Rotat_Bonds 7

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 7

HB_Donor 3

HB_Acceptor 4

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 7

Lipinski_Violations 1

XLogP3 0

XLogP 4.68

logP 7.7183

PSA 134.06

MR 140.76

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -32.73783

PM7_Total_Energy_ev -6558.19734

PM7_Electronic_Energy_ev -56516.07617

PM7_Dipole_Debye 4.71599

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.665

PM7_LUMO_Energy_ev -1.028

PM7_COSMO_Area_square_ang 484.96

PM7_COSMO_Volue_cubic_ang 589.45

PM7_Electron_Affinity_ev 1.028

PM7_Ionization_Energy_ev 8.665

PM7_Energy_Gap_ev 7.637

PM7_Global_Hardness_ev 3.8185

PM7_Global_Softness_ev 0.261882938326568

PM7_Chemical_Potential_ev -4.8465

PM7_Electronigativity_ev 4.8465

PM7_Back_Donation_Energy_ev -0.954625

PM7_Electrophilicity_ev 3.075626849548252

OPENEYE_Name 4-[2-[[5-(3-thienyl)-2-pyridyl]amino]-4-[3-(trifluoromethyl)anilino]pyrimidin-5-yl]benzamide

SMILES c1cc(cc(c1)Nc2c(cnc(n2)Nc3ccc(cn3)c4ccsc4)c5ccc(cc5)C(=O)N)C(F)(F)F

Canonical_SMILES NC(=O)c1ccc(cc1)c1cnc(nc1Nc1cccc(c1)C(F)(F)F)Nc1ccc(cn1)c1ccsc1

InChI 1/C27H19F3N6OS/c28-27(29,30)20-2-1-3-21(12-20)34-25-22(16-4-6-17(7-5-16)24(31)37)14-33-26(36-25)35-23-9-8-18(13-32-23)19-10-11-38-15-19/h1-15H,(H2,31,37)(H2,32,33,34,35,36)/f/h34-35H,31H2

InChI_3D 1S/C27H19F3N6OS/c28-27(29,30)20-2-1-3-21(12-20)34-25-22(16-4-6-17(7-5-16)24(31)37)14-33-26(36-25)35-23-9-8-18(13-32-23)19-10-11-38-15-19/h1-15H,(H2,31,37)(H2,32,33,34,35,36)

AuxInfo 1/1/N:1,7,8,2,3,5,6,4,9,10,14,11,12,13,15,16,20,17,18,21,22,19,23,26,24,25,27,35,36,37,31,28,29,32,33,30,34,38/E:(4,5)(6,7)(28,29,30)/F:m/E:m/rA:57nCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNOFFFSHHHHHHHHHHHHHHHHHHH/rB:;;;d2;s3;d1;s1;d4;;;;;d10;;s2d3;s4d12;s10d15s17;d13s16;s5d6;s7d11;d8s11;s9;s19;;s20;s21;s12d23;s13d25;d24s25;s26;s22s24;s23s25;d26;s27;s27;s27;s14s15;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s31;s31;s32;s33;/rC:-4.3333,4.5105,0;-5.8524,-1.3754,0;-6.718,.1283,0;;-6.7236,-1.8768,0;-7.5892,-.3731,0;-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;-7.5964,-1.3782,0;-6.0683,4.5104,0;-5.2007,2.9976,0;-.8675,1.5027,0;-4.3346,1.4976,0;-2.5995,1.4976,0;-8.4631,-1.8771,0;-6.9337,5.0116,0;0,2.0104,0;-2.5937,.4926,0;-3.47,2.0001,0;-8.4644,-2.8771,0;-5.2007,1.9976,0;-1.735,2.0001,0;-9.3285,-1.3759,0;-7.4349,4.1463,0;-6.4325,5.877,0;-7.799,5.5128,0;2.8173,-1.2096,0;-3.9007,4.7612,0;-5.4194,-1.6253,0;-6.7166,.6283,0;0,-.5,0;-6.7228,-2.3768,0;-8.0211,-.1213,0;-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;-8.0317,-3.1277,0;-8.8978,-3.1265,0;-5.6337,1.7476,0;-1.7365,2.5001,0;

Duplicates CHEMBL5186296

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186250-0005186499/CHEMBL5186296.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186250-0005186499/CHEMBL5186296.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186250-0005186499/CHEMBL5186296.sdf

Formula	C₂₇H₁₉F₃N₆OS
MW	532.55
InChIKey	JTKAVNDDWAVVLR-CMAUSNMZNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	57
Number_Heavy_Atoms	38
Number_Rings	5
Number_Bonds	61
Rotat_Bonds	7
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	7
HB_Donor	3
HB_Acceptor	4
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	7
Lipinski_Violations	1
XLogP3	0
XLogP	4.68
logP	7.7183
PSA	134.06
MR	140.76
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-32.73783
PM7_Total_Energy_ev	-6558.19734
PM7_Electronic_Energy_ev	-56516.07617
PM7_Dipole_Debye	4.71599
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.665
PM7_LUMO_Energy_ev	-1.028
PM7_COSMO_Area_square_ang	484.96
PM7_COSMO_Volue_cubic_ang	589.45
PM7_Electron_Affinity_ev	1.028
PM7_Ionization_Energy_ev	8.665
PM7_Energy_Gap_ev	7.637
PM7_Global_Hardness_ev	3.8185
PM7_Global_Softness_ev	0.261882938326568
PM7_Chemical_Potential_ev	-4.8465
PM7_Electronigativity_ev	4.8465
PM7_Back_Donation_Energy_ev	-0.954625
PM7_Electrophilicity_ev	3.075626849548252
OPENEYE_Name	4-[2-[[5-(3-thienyl)-2-pyridyl]amino]-4-[3-(trifluoromethyl)anilino]pyrimidin-5-yl]benzamide
SMILES	c1cc(cc(c1)Nc2c(cnc(n2)Nc3ccc(cn3)c4ccsc4)c5ccc(cc5)C(=O)N)C(F)(F)F
Canonical_SMILES	NC(=O)c1ccc(cc1)c1cnc(nc1Nc1cccc(c1)C(F)(F)F)Nc1ccc(cn1)c1ccsc1
InChI	1/C27H19F3N6OS/c28-27(29,30)20-2-1-3-21(12-20)34-25-22(16-4-6-17(7-5-16)24(31)37)14-33-26(36-25)35-23-9-8-18(13-32-23)19-10-11-38-15-19/h1-15H,(H2,31,37)(H2,32,33,34,35,36)/f/h34-35H,31H2
InChI_3D	1S/C27H19F3N6OS/c28-27(29,30)20-2-1-3-21(12-20)34-25-22(16-4-6-17(7-5-16)24(31)37)14-33-26(36-25)35-23-9-8-18(13-32-23)19-10-11-38-15-19/h1-15H,(H2,31,37)(H2,32,33,34,35,36)
AuxInfo	1/1/N:1,7,8,2,3,5,6,4,9,10,14,11,12,13,15,16,20,17,18,21,22,19,23,26,24,25,27,35,36,37,31,28,29,32,33,30,34,38/E:(4,5)(6,7)(28,29,30)/F:m/E:m/rA:57nCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNOFFFSHHHHHHHHHHHHHHHHHHH/rB:;;;d2;s3;d1;s1;d4;;;;;d10;;s2d3;s4d12;s10d15s17;d13s16;s5d6;s7d11;d8s11;s9;s19;;s20;s21;s12d23;s13d25;d24s25;s26;s22s24;s23s25;d26;s27;s27;s27;s14s15;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s31;s31;s32;s33;/rC:-4.3333,4.5105,0;-5.8524,-1.3754,0;-6.718,.1283,0;;-6.7236,-1.8768,0;-7.5892,-.3731,0;-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;-7.5964,-1.3782,0;-6.0683,4.5104,0;-5.2007,2.9976,0;-.8675,1.5027,0;-4.3346,1.4976,0;-2.5995,1.4976,0;-8.4631,-1.8771,0;-6.9337,5.0116,0;0,2.0104,0;-2.5937,.4926,0;-3.47,2.0001,0;-8.4644,-2.8771,0;-5.2007,1.9976,0;-1.735,2.0001,0;-9.3285,-1.3759,0;-7.4349,4.1463,0;-6.4325,5.877,0;-7.799,5.5128,0;2.8173,-1.2096,0;-3.9007,4.7612,0;-5.4194,-1.6253,0;-6.7166,.6283,0;0,-.5,0;-6.7228,-2.3768,0;-8.0211,-.1213,0;-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;-8.0317,-3.1277,0;-8.8978,-3.1265,0;-5.6337,1.7476,0;-1.7365,2.5001,0;
Duplicates	CHEMBL5186296
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186250-0005186499/CHEMBL5186296.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186250-0005186499/CHEMBL5186296.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186250-0005186499/CHEMBL5186296.sdf