CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL107847_p0 (8393)

Formula C₂₆H₃₁F₃N₆OS

MW 532.63

InChIKey LFKKHGNEPKOBPZ-IXGFCBKCNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 68

Number_Heavy_Atoms 37

Number_Rings 4

Number_Bonds 71

Rotat_Bonds 9

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 7

HB_Donor 2

HB_Acceptor 2

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 7

Lipinski_Violations 1

XLogP3 0

XLogP 3.91

logP 5.2073

PSA 118.83

MR 148.346

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -112.32853

PM7_Total_Energy_ev -6598.04473

PM7_Electronic_Energy_ev -64715.76339

PM7_Dipole_Debye 4.00753

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.289

PM7_LUMO_Energy_ev -0.523

PM7_COSMO_Area_square_ang 452.67

PM7_COSMO_Volue_cubic_ang 634.22

PM7_Electron_Affinity_ev 0.523

PM7_Ionization_Energy_ev 8.289

PM7_Energy_Gap_ev 7.766

PM7_Global_Hardness_ev 3.883

PM7_Global_Softness_ev 0.25753283543651817

PM7_Chemical_Potential_ev -4.406

PM7_Electronigativity_ev 4.406

PM7_Back_Donation_Energy_ev -0.97075

PM7_Electrophilicity_ev 2.4997213494720576

OPENEYE_Name 5-[(2-methoxyphenyl)methyl]-2-[2-[4-[[3-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]ethylsulfanyl]pyrimidine-4,6-diamine

SMILES c1ccc(c(c1)Cc2c(nc(nc2N)SCCN3CCN(CC3)Cc4cccc(c4)C(F)(F)F)N)OC

Canonical_SMILES COc1ccccc1Cc1c(N)nc(nc1N)SCCN1CCN(CC1)Cc1cccc(c1)C(F)(F)F

InChI 1/C26H31F3N6OS/c1-36-22-8-3-2-6-19(22)16-21-23(30)32-25(33-24(21)31)37-14-13-34-9-11-35(12-10-34)17-18-5-4-7-20(15-18)26(27,28)29/h2-8,15H,9-14,16-17H2,1H3,(H4,30,31,32,33)/f/h30-31H2

InChI_3D 1S/C26H31F3N6OS/c1-36-22-8-3-2-6-19(22)16-21-23(30)32-25(33-24(21)31)37-14-13-34-9-11-35(12-10-34)17-18-5-4-7-20(15-18)26(27,28)29/h2-8,15H,9-14,16-17H2,1H3,(H4,30,31,32,33)

AuxInfo 1/1/N:21,1,2,3,5,4,6,7,19,20,17,18,24,25,8,22,23,9,11,10,12,13,14,15,16,26,34,35,36,31,32,27,28,30,29,33,37/E:(9,10)(11,12)(23,24)(27,28,29)(30,31)(32,33)/F:m/E:m/rA:68nCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNOFFFSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1;d3;s3;s2;;s5d8;d6s8;d4;;d7s11;d12;s12;;;;s17;s18;;s11s12;s9;;s24;s10;s14d16;d15s16;s17s18s23;s19s20s24;s14;s15;s13s21;s26;s26;s26;s16s25;s1;s2;s3;s4;s5;s6;s7;s8;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;s31;s31;s32;s32;/rC:-2.5916,-2.5088,0;-3.4613,-2.0151,0;1.7572,10.0166,0;-1.7263,-2.0076,0;1.7587,9.0165,0;2.6284,10.5179,0;-3.4657,-1.0099,0;3.4938,9.0141,0;2.6225,8.5128,0;3.5012,10.0192,0;-1.7307,-1.0024,0;;-2.6004,-.4985,0;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;-3.4729,.9978,0;-.8653,-.5012,0;2.6196,7.5128,0;2.608,3.5026,0;2.6052,2.5026,0;4.3679,10.518,0;.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;-2.6047,.5015,0;3.8691,11.3847,0;4.8667,9.6512,0;5.2346,11.0167,0;2.6023,1.5026,0;-2.5895,-3.0088,0;-3.8929,-2.2676,0;1.3242,10.2666,0;-1.2926,-2.2563,0;1.3253,8.7672,0;2.6277,11.0179,0;-3.9005,-.7631,0;3.9257,8.7622,0;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;-3.721,.5637,0;-3.2248,1.4319,0;-3.907,1.2459,0;-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 CHEMBL107847_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107750-0000107999/CHEMBL107847_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107750-0000107999/CHEMBL107847_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107750-0000107999/CHEMBL107847_p0.sdf

Formula	C₂₆H₃₁F₃N₆OS
MW	532.63
InChIKey	LFKKHGNEPKOBPZ-IXGFCBKCNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	68
Number_Heavy_Atoms	37
Number_Rings	4
Number_Bonds	71
Rotat_Bonds	9
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	7
HB_Donor	2
HB_Acceptor	2
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	7
Lipinski_Violations	1
XLogP3	0
XLogP	3.91
logP	5.2073
PSA	118.83
MR	148.346
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-112.32853
PM7_Total_Energy_ev	-6598.04473
PM7_Electronic_Energy_ev	-64715.76339
PM7_Dipole_Debye	4.00753
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.289
PM7_LUMO_Energy_ev	-0.523
PM7_COSMO_Area_square_ang	452.67
PM7_COSMO_Volue_cubic_ang	634.22
PM7_Electron_Affinity_ev	0.523
PM7_Ionization_Energy_ev	8.289
PM7_Energy_Gap_ev	7.766
PM7_Global_Hardness_ev	3.883
PM7_Global_Softness_ev	0.25753283543651817
PM7_Chemical_Potential_ev	-4.406
PM7_Electronigativity_ev	4.406
PM7_Back_Donation_Energy_ev	-0.97075
PM7_Electrophilicity_ev	2.4997213494720576
OPENEYE_Name	5-[(2-methoxyphenyl)methyl]-2-[2-[4-[[3-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]ethylsulfanyl]pyrimidine-4,6-diamine
SMILES	c1ccc(c(c1)Cc2c(nc(nc2N)SCCN3CCN(CC3)Cc4cccc(c4)C(F)(F)F)N)OC
Canonical_SMILES	COc1ccccc1Cc1c(N)nc(nc1N)SCCN1CCN(CC1)Cc1cccc(c1)C(F)(F)F
InChI	1/C26H31F3N6OS/c1-36-22-8-3-2-6-19(22)16-21-23(30)32-25(33-24(21)31)37-14-13-34-9-11-35(12-10-34)17-18-5-4-7-20(15-18)26(27,28)29/h2-8,15H,9-14,16-17H2,1H3,(H4,30,31,32,33)/f/h30-31H2
InChI_3D	1S/C26H31F3N6OS/c1-36-22-8-3-2-6-19(22)16-21-23(30)32-25(33-24(21)31)37-14-13-34-9-11-35(12-10-34)17-18-5-4-7-20(15-18)26(27,28)29/h2-8,15H,9-14,16-17H2,1H3,(H4,30,31,32,33)
AuxInfo	1/1/N:21,1,2,3,5,4,6,7,19,20,17,18,24,25,8,22,23,9,11,10,12,13,14,15,16,26,34,35,36,31,32,27,28,30,29,33,37/E:(9,10)(11,12)(23,24)(27,28,29)(30,31)(32,33)/F:m/E:m/rA:68nCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNOFFFSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1;d3;s3;s2;;s5d8;d6s8;d4;;d7s11;d12;s12;;;;s17;s18;;s11s12;s9;;s24;s10;s14d16;d15s16;s17s18s23;s19s20s24;s14;s15;s13s21;s26;s26;s26;s16s25;s1;s2;s3;s4;s5;s6;s7;s8;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;s31;s31;s32;s32;/rC:-2.5916,-2.5088,0;-3.4613,-2.0151,0;1.7572,10.0166,0;-1.7263,-2.0076,0;1.7587,9.0165,0;2.6284,10.5179,0;-3.4657,-1.0099,0;3.4938,9.0141,0;2.6225,8.5128,0;3.5012,10.0192,0;-1.7307,-1.0024,0;;-2.6004,-.4985,0;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;-3.4729,.9978,0;-.8653,-.5012,0;2.6196,7.5128,0;2.608,3.5026,0;2.6052,2.5026,0;4.3679,10.518,0;.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;-2.6047,.5015,0;3.8691,11.3847,0;4.8667,9.6512,0;5.2346,11.0167,0;2.6023,1.5026,0;-2.5895,-3.0088,0;-3.8929,-2.2676,0;1.3242,10.2666,0;-1.2926,-2.2563,0;1.3253,8.7672,0;2.6277,11.0179,0;-3.9005,-.7631,0;3.9257,8.7622,0;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;-3.721,.5637,0;-3.2248,1.4319,0;-3.907,1.2459,0;-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	CHEMBL107847_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107750-0000107999/CHEMBL107847_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107750-0000107999/CHEMBL107847_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107750-0000107999/CHEMBL107847_p0.sdf