CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL107847_p7 (8394)

Formula C₂₆H₃₂F₃N₆OS

MW 533.64

InChIKey LFKKHGNEPKOBPZ-UBNXRWFENA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 69

Number_Heavy_Atoms 37

Number_Rings 4

Number_Bonds 72

Rotat_Bonds 9

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 7

HB_Donor 3

HB_Acceptor 2

OpenEye_HB_Donors 5

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 7

Lipinski_Violations 1

XLogP3 0

XLogP 3.91

logP 5.4215

PSA 120.03

MR 149.309

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 14.45327

PM7_Total_Energy_ev -6605.77506

PM7_Electronic_Energy_ev -64699.99847

PM7_Dipole_Debye 9.95263

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.53

PM7_LUMO_Energy_ev -3.758

PM7_COSMO_Area_square_ang 459.56

PM7_COSMO_Volue_cubic_ang 629.66

PM7_Electron_Affinity_ev 3.758

PM7_Ionization_Energy_ev 11.53

PM7_Energy_Gap_ev 7.772

PM7_Global_Hardness_ev 3.886

PM7_Global_Softness_ev 0.2573340195573855

PM7_Chemical_Potential_ev -7.644

PM7_Electronigativity_ev 7.644

PM7_Back_Donation_Energy_ev -0.9715

PM7_Electrophilicity_ev 7.518108080288214

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

SMILES c1ccc(c(c1)Cc2c(nc(nc2N)SCC[NH+]3CCN(CC3)Cc4cccc(c4)C(F)(F)F)N)OC

Canonical_SMILES COc1ccccc1Cc1c(N)nc(nc1N)SCC[NH+]1CCN(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)/p+1/fC26H32F3N6OS/h34H,30-31H2/q+1

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)/p+1

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:69nCCCCCCCCCCCCCCCCCCCCCCCCCCNNNN+NNOFFFSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;s30;/rC:-2.5916,-2.5088,0;-3.4613,-2.0151,0;5.5126,10.0197,0;-1.7263,-2.0076,0;4.8694,9.254,0;6.5019,9.8419,0;-3.4657,-1.0099,0;6.1949,8.1342,0;5.2056,8.3121,0;6.8481,8.8982,0;-1.7307,-1.0024,0;;-2.6004,-.4985,0;0,1.0051,0;.8674,-.4976,0;1.7348,1.0051,0;4.2527,5.8459,0;2.9292,6.9673,0;3.603,5.079,0;2.2794,6.2005,0;-3.4729,.9978,0;-.8653,-.5012,0;4.5591,7.5492,0;2.608,3.5026,0;2.6052,2.5026,0;7.8323,8.7212,0;.8674,1.5126,0;1.7348,0,0;3.9126,6.7862,0;2.6131,5.2526,0;-.8675,1.5026,0;.8674,-1.4976,0;-2.6047,.5015,0;8.0093,9.7055,0;7.6554,7.737,0;8.8165,8.5443,0;2.6023,1.5026,0;-2.5895,-3.0088,0;-3.8929,-2.2676,0;5.3425,10.4899,0;-1.2926,-2.2563,0;4.3773,9.3424,0;6.8235,10.2247,0;-3.9005,-.7631,0;6.363,7.6633,0;4.6865,6.0946,0;4.5726,5.4616,0;2.4976,7.2198,0;3.1033,7.436,0;4.0352,4.8278,0;3.4315,4.6093,0;1.8442,5.9543,0;1.9606,6.5857,0;-3.721,.5637,0;-3.2248,1.4319,0;-3.907,1.2459,0;-1.1159,-.0685,0;-.6147,-.9339,0;4.9406,7.2259,0;4.1776,7.8724,0;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;2.1201,5.1691,0;

Duplicates CHEMBL107847_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107750-0000107999/CHEMBL107847_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107750-0000107999/CHEMBL107847_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107750-0000107999/CHEMBL107847_p7.sdf

Formula	C₂₆H₃₂F₃N₆OS
MW	533.64
InChIKey	LFKKHGNEPKOBPZ-UBNXRWFENA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	69
Number_Heavy_Atoms	37
Number_Rings	4
Number_Bonds	72
Rotat_Bonds	9
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	7
HB_Donor	3
HB_Acceptor	2
OpenEye_HB_Donors	5
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	7
Lipinski_Violations	1
XLogP3	0
XLogP	3.91
logP	5.4215
PSA	120.03
MR	149.309
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	14.45327
PM7_Total_Energy_ev	-6605.77506
PM7_Electronic_Energy_ev	-64699.99847
PM7_Dipole_Debye	9.95263
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.53
PM7_LUMO_Energy_ev	-3.758
PM7_COSMO_Area_square_ang	459.56
PM7_COSMO_Volue_cubic_ang	629.66
PM7_Electron_Affinity_ev	3.758
PM7_Ionization_Energy_ev	11.53
PM7_Energy_Gap_ev	7.772
PM7_Global_Hardness_ev	3.886
PM7_Global_Softness_ev	0.2573340195573855
PM7_Chemical_Potential_ev	-7.644
PM7_Electronigativity_ev	7.644
PM7_Back_Donation_Energy_ev	-0.9715
PM7_Electrophilicity_ev	7.518108080288214
OPENEYE_Name	5-[(2-methoxyphenyl)methyl]-2-[2-[4-[[3-(trifluoromethyl)phenyl]methyl]piperazin-1-ium-1-yl]ethylsulfanyl]pyrimidine-4,6-diamine
SMILES	c1ccc(c(c1)Cc2c(nc(nc2N)SCC[NH+]3CCN(CC3)Cc4cccc(c4)C(F)(F)F)N)OC
Canonical_SMILES	COc1ccccc1Cc1c(N)nc(nc1N)SCC[NH+]1CCN(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)/p+1/fC26H32F3N6OS/h34H,30-31H2/q+1
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)/p+1
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:69nCCCCCCCCCCCCCCCCCCCCCCCCCCNNNN+NNOFFFSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;s30;/rC:-2.5916,-2.5088,0;-3.4613,-2.0151,0;5.5126,10.0197,0;-1.7263,-2.0076,0;4.8694,9.254,0;6.5019,9.8419,0;-3.4657,-1.0099,0;6.1949,8.1342,0;5.2056,8.3121,0;6.8481,8.8982,0;-1.7307,-1.0024,0;;-2.6004,-.4985,0;0,1.0051,0;.8674,-.4976,0;1.7348,1.0051,0;4.2527,5.8459,0;2.9292,6.9673,0;3.603,5.079,0;2.2794,6.2005,0;-3.4729,.9978,0;-.8653,-.5012,0;4.5591,7.5492,0;2.608,3.5026,0;2.6052,2.5026,0;7.8323,8.7212,0;.8674,1.5126,0;1.7348,0,0;3.9126,6.7862,0;2.6131,5.2526,0;-.8675,1.5026,0;.8674,-1.4976,0;-2.6047,.5015,0;8.0093,9.7055,0;7.6554,7.737,0;8.8165,8.5443,0;2.6023,1.5026,0;-2.5895,-3.0088,0;-3.8929,-2.2676,0;5.3425,10.4899,0;-1.2926,-2.2563,0;4.3773,9.3424,0;6.8235,10.2247,0;-3.9005,-.7631,0;6.363,7.6633,0;4.6865,6.0946,0;4.5726,5.4616,0;2.4976,7.2198,0;3.1033,7.436,0;4.0352,4.8278,0;3.4315,4.6093,0;1.8442,5.9543,0;1.9606,6.5857,0;-3.721,.5637,0;-3.2248,1.4319,0;-3.907,1.2459,0;-1.1159,-.0685,0;-.6147,-.9339,0;4.9406,7.2259,0;4.1776,7.8724,0;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;2.1201,5.1691,0;
Duplicates	CHEMBL107847_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107750-0000107999/CHEMBL107847_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107750-0000107999/CHEMBL107847_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107750-0000107999/CHEMBL107847_p7.sdf