CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL106911_p0 (7333)

Formula C₂₅H₂₉F₃N₆S

MW 502.6

InChIKey WEABDHWXDHHIIY-AFXNFOHMNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 64

Number_Heavy_Atoms 35

Number_Rings 4

Number_Bonds 67

Rotat_Bonds 8

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 6

HB_Donor 2

HB_Acceptor 2

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 6

Lipinski_Violations 1

XLogP3 0

XLogP 4.05

logP 5.1987

PSA 109.6

MR 141.854

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -66.19965

PM7_Total_Energy_ev -6152.93028

PM7_Electronic_Energy_ev -59685.70336

PM7_Dipole_Debye 4.60237

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.31

PM7_LUMO_Energy_ev -0.546

PM7_COSMO_Area_square_ang 421.33

PM7_COSMO_Volue_cubic_ang 594.56

PM7_Electron_Affinity_ev 0.546

PM7_Ionization_Energy_ev 8.31

PM7_Energy_Gap_ev 7.764

PM7_Global_Hardness_ev 3.882

PM7_Global_Softness_ev 0.2575991756826378

PM7_Chemical_Potential_ev -4.428

PM7_Electronigativity_ev 4.428

PM7_Back_Donation_Energy_ev -0.9705

PM7_Electrophilicity_ev 2.525397217928903

OPENEYE_Name 5-benzyl-2-[2-[4-[[2-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]ethylsulfanyl]pyrimidine-4,6-diamine

SMILES c1ccc(cc1)Cc2c(nc(nc2N)SCCN3CCN(CC3)Cc4ccccc4C(F)(F)F)N

Canonical_SMILES Nc1nc(SCCN2CCN(CC2)Cc2ccccc2C(F)(F)F)nc(c1Cc1ccccc1)N

InChI 1/C25H29F3N6S/c26-25(27,28)21-9-5-4-8-19(21)17-34-12-10-33(11-13-34)14-15-35-24-31-22(29)20(23(30)32-24)16-18-6-2-1-3-7-18/h1-9H,10-17H2,(H4,29,30,31,32)/f/h29-30H2

InChI_3D 1S/C25H29F3N6S/c26-25(27,28)21-9-5-4-8-19(21)17-34-12-10-33(11-13-34)14-15-35-24-31-22(29)20(23(30)32-24)16-18-6-2-1-3-7-18/h1-9H,10-17H2,(H4,29,30,31,32)

AuxInfo 1/1/N:1,2,3,4,5,6,7,8,9,19,20,17,18,23,24,21,22,10,11,13,12,14,15,16,25,32,33,34,30,31,26,27,29,28,35/E:(2,3)(6,7)(10,11)(12,13)(22,23)(26,27,28)(29,30)(31,32)/F:m/E:m/rA:64nCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNFFFSHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;d4;s2;d3;s4;s5;d6s7;d8;d9s11;;d13;s13;;;;s17;s18;s10s13;s11;;s23;s12;s14d16;d15s16;s17s18s22;s19s20s23;s14;s15;s25;s25;s25;s16s24;s1;s2;s3;s4;s5;s6;s7;s8;s9;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s30;s30;s31;s31;/rC:-3.4703,-2.01,0;-3.4746,-1.01,0;-2.605,-2.5113,0;1.757,10.7653,0;2.6215,11.2679,0;-2.6048,-.5062,0;-1.7352,-2.0075,0;1.7541,9.7653,0;3.4921,10.7654,0;-1.7307,-1.0024,0;2.6247,9.2628,0;3.4981,9.7602,0;;0,1.0051,0;.8674,-.4976,0;1.7348,1.0051,0;3.4827,6.0127,0;1.7479,6.0177,0;3.4798,5.0076,0;1.745,5.0126,0;-.8653,-.5012,0;2.6196,7.5128,0;2.608,3.5026,0;2.6052,2.5026,0;4.3641,9.2603,0;.8674,1.5126,0;1.7348,0,0;2.6167,6.5128,0;2.6109,4.5026,0;-.8675,1.5026,0;.8674,-1.4976,0;4.8641,10.1264,0;3.8642,8.3942,0;5.2302,8.7603,0;2.6023,1.5026,0;-3.903,-2.2606,0;-3.9083,-.7612,0;-2.6051,-3.0113,0;1.3239,11.0153,0;2.6208,11.7679,0;-2.607,-.0062,0;-1.3026,-2.2582,0;1.3208,9.5159,0;3.9244,11.0167,0;3.6542,6.4823,0;3.9749,5.9249,0;1.2552,5.9327,0;1.5791,6.4883,0;3.9723,5.0939,0;3.6513,4.5379,0;1.5708,4.5439,0;1.253,5.1018,0;-1.1159,-.0685,0;-.6147,-.9339,0;3.1196,7.5113,0;2.1196,7.5142,0;2.108,3.504,0;3.108,3.5011,0;3.1052,2.5011,0;2.1052,2.504,0;-.8689,2.0026,0;-1.2998,1.2513,0;1.3004,-1.7476,0;.4344,-1.7476,0;

Duplicates CHEMBL106911_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106750-0000106999/CHEMBL106911_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106750-0000106999/CHEMBL106911_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106750-0000106999/CHEMBL106911_p0.sdf

Formula	C₂₅H₂₉F₃N₆S
MW	502.6
InChIKey	WEABDHWXDHHIIY-AFXNFOHMNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	64
Number_Heavy_Atoms	35
Number_Rings	4
Number_Bonds	67
Rotat_Bonds	8
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	6
HB_Donor	2
HB_Acceptor	2
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	6
Lipinski_Violations	1
XLogP3	0
XLogP	4.05
logP	5.1987
PSA	109.6
MR	141.854
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-66.19965
PM7_Total_Energy_ev	-6152.93028
PM7_Electronic_Energy_ev	-59685.70336
PM7_Dipole_Debye	4.60237
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.31
PM7_LUMO_Energy_ev	-0.546
PM7_COSMO_Area_square_ang	421.33
PM7_COSMO_Volue_cubic_ang	594.56
PM7_Electron_Affinity_ev	0.546
PM7_Ionization_Energy_ev	8.31
PM7_Energy_Gap_ev	7.764
PM7_Global_Hardness_ev	3.882
PM7_Global_Softness_ev	0.2575991756826378
PM7_Chemical_Potential_ev	-4.428
PM7_Electronigativity_ev	4.428
PM7_Back_Donation_Energy_ev	-0.9705
PM7_Electrophilicity_ev	2.525397217928903
OPENEYE_Name	5-benzyl-2-[2-[4-[[2-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]ethylsulfanyl]pyrimidine-4,6-diamine
SMILES	c1ccc(cc1)Cc2c(nc(nc2N)SCCN3CCN(CC3)Cc4ccccc4C(F)(F)F)N
Canonical_SMILES	Nc1nc(SCCN2CCN(CC2)Cc2ccccc2C(F)(F)F)nc(c1Cc1ccccc1)N
InChI	1/C25H29F3N6S/c26-25(27,28)21-9-5-4-8-19(21)17-34-12-10-33(11-13-34)14-15-35-24-31-22(29)20(23(30)32-24)16-18-6-2-1-3-7-18/h1-9H,10-17H2,(H4,29,30,31,32)/f/h29-30H2
InChI_3D	1S/C25H29F3N6S/c26-25(27,28)21-9-5-4-8-19(21)17-34-12-10-33(11-13-34)14-15-35-24-31-22(29)20(23(30)32-24)16-18-6-2-1-3-7-18/h1-9H,10-17H2,(H4,29,30,31,32)
AuxInfo	1/1/N:1,2,3,4,5,6,7,8,9,19,20,17,18,23,24,21,22,10,11,13,12,14,15,16,25,32,33,34,30,31,26,27,29,28,35/E:(2,3)(6,7)(10,11)(12,13)(22,23)(26,27,28)(29,30)(31,32)/F:m/E:m/rA:64nCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNFFFSHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;d4;s2;d3;s4;s5;d6s7;d8;d9s11;;d13;s13;;;;s17;s18;s10s13;s11;;s23;s12;s14d16;d15s16;s17s18s22;s19s20s23;s14;s15;s25;s25;s25;s16s24;s1;s2;s3;s4;s5;s6;s7;s8;s9;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s30;s30;s31;s31;/rC:-3.4703,-2.01,0;-3.4746,-1.01,0;-2.605,-2.5113,0;1.757,10.7653,0;2.6215,11.2679,0;-2.6048,-.5062,0;-1.7352,-2.0075,0;1.7541,9.7653,0;3.4921,10.7654,0;-1.7307,-1.0024,0;2.6247,9.2628,0;3.4981,9.7602,0;;0,1.0051,0;.8674,-.4976,0;1.7348,1.0051,0;3.4827,6.0127,0;1.7479,6.0177,0;3.4798,5.0076,0;1.745,5.0126,0;-.8653,-.5012,0;2.6196,7.5128,0;2.608,3.5026,0;2.6052,2.5026,0;4.3641,9.2603,0;.8674,1.5126,0;1.7348,0,0;2.6167,6.5128,0;2.6109,4.5026,0;-.8675,1.5026,0;.8674,-1.4976,0;4.8641,10.1264,0;3.8642,8.3942,0;5.2302,8.7603,0;2.6023,1.5026,0;-3.903,-2.2606,0;-3.9083,-.7612,0;-2.6051,-3.0113,0;1.3239,11.0153,0;2.6208,11.7679,0;-2.607,-.0062,0;-1.3026,-2.2582,0;1.3208,9.5159,0;3.9244,11.0167,0;3.6542,6.4823,0;3.9749,5.9249,0;1.2552,5.9327,0;1.5791,6.4883,0;3.9723,5.0939,0;3.6513,4.5379,0;1.5708,4.5439,0;1.253,5.1018,0;-1.1159,-.0685,0;-.6147,-.9339,0;3.1196,7.5113,0;2.1196,7.5142,0;2.108,3.504,0;3.108,3.5011,0;3.1052,2.5011,0;2.1052,2.504,0;-.8689,2.0026,0;-1.2998,1.2513,0;1.3004,-1.7476,0;.4344,-1.7476,0;
Duplicates	CHEMBL106911_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106750-0000106999/CHEMBL106911_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106750-0000106999/CHEMBL106911_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106750-0000106999/CHEMBL106911_p0.sdf