CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL106911_p7 (7334)

Formula C₂₅H₃₀F₃N₆S

MW 503.61

InChIKey WEABDHWXDHHIIY-VURWPTGUNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 65

Number_Heavy_Atoms 35

Number_Rings 4

Number_Bonds 68

Rotat_Bonds 8

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 6

HB_Donor 3

HB_Acceptor 2

OpenEye_HB_Donors 5

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 6

Lipinski_Violations 1

XLogP3 0

XLogP 4.05

logP 5.4129

PSA 110.8

MR 142.817

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 59.20653

PM7_Total_Energy_ev -6160.68398

PM7_Electronic_Energy_ev -60353.94406

PM7_Dipole_Debye 8.45007

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.873

PM7_LUMO_Energy_ev -3.804

PM7_COSMO_Area_square_ang 422.26

PM7_COSMO_Volue_cubic_ang 592.01

PM7_Electron_Affinity_ev 3.804

PM7_Ionization_Energy_ev 11.873

PM7_Energy_Gap_ev 8.069

PM7_Global_Hardness_ev 4.0345

PM7_Global_Softness_ev 0.24786218862312553

PM7_Chemical_Potential_ev -7.8385

PM7_Electronigativity_ev 7.8385

PM7_Back_Donation_Energy_ev -1.008625

PM7_Electrophilicity_ev 7.614584490023547

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

SMILES c1ccc(cc1)Cc2c(nc(nc2N)SCC[NH+]3CCN(CC3)Cc4ccccc4C(F)(F)F)N

Canonical_SMILES Nc1nc(SCC[NH+]2CCN(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)/p+1/fC25H30F3N6S/h33H,29-30H2/q+1

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)/p+1

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:65nCCCCCCCCCCCCCCCCCCCCCCCCCNNNN+NNFFFSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;s29;/rC:-3.4703,-2.01,0;-3.4746,-1.01,0;-2.605,-2.5113,0;5.9948,10.5925,0;6.9799,10.4199,0;-2.6048,-.5062,0;-1.7352,-2.0075,0;5.3484,9.8295,0;7.3219,9.4747,0;-1.7307,-1.0024,0;5.6904,8.8843,0;6.6789,8.7021,0;;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;-.8653,-.5012,0;4.5591,7.5492,0;2.608,3.5026,0;2.6052,2.5026,0;7.0192,7.7618,0;.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;7.9595,8.102,0;6.0789,7.4215,0;7.3595,6.8214,0;2.6023,1.5026,0;-3.903,-2.2606,0;-3.9083,-.7612,0;-2.6051,-3.0113,0;5.8247,11.0627,0;7.3014,10.8028,0;-2.607,-.0062,0;-1.3026,-2.2582,0;4.8563,9.918,0;7.8144,9.3884,0;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;-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 CHEMBL106911_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106750-0000106999/CHEMBL106911_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106750-0000106999/CHEMBL106911_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106750-0000106999/CHEMBL106911_p7.sdf

Formula	C₂₅H₃₀F₃N₆S
MW	503.61
InChIKey	WEABDHWXDHHIIY-VURWPTGUNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	65
Number_Heavy_Atoms	35
Number_Rings	4
Number_Bonds	68
Rotat_Bonds	8
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	6
HB_Donor	3
HB_Acceptor	2
OpenEye_HB_Donors	5
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	6
Lipinski_Violations	1
XLogP3	0
XLogP	4.05
logP	5.4129
PSA	110.8
MR	142.817
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	59.20653
PM7_Total_Energy_ev	-6160.68398
PM7_Electronic_Energy_ev	-60353.94406
PM7_Dipole_Debye	8.45007
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.873
PM7_LUMO_Energy_ev	-3.804
PM7_COSMO_Area_square_ang	422.26
PM7_COSMO_Volue_cubic_ang	592.01
PM7_Electron_Affinity_ev	3.804
PM7_Ionization_Energy_ev	11.873
PM7_Energy_Gap_ev	8.069
PM7_Global_Hardness_ev	4.0345
PM7_Global_Softness_ev	0.24786218862312553
PM7_Chemical_Potential_ev	-7.8385
PM7_Electronigativity_ev	7.8385
PM7_Back_Donation_Energy_ev	-1.008625
PM7_Electrophilicity_ev	7.614584490023547
OPENEYE_Name	5-benzyl-2-[2-[4-[[2-(trifluoromethyl)phenyl]methyl]piperazin-1-ium-1-yl]ethylsulfanyl]pyrimidine-4,6-diamine
SMILES	c1ccc(cc1)Cc2c(nc(nc2N)SCC[NH+]3CCN(CC3)Cc4ccccc4C(F)(F)F)N
Canonical_SMILES	Nc1nc(SCC[NH+]2CCN(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)/p+1/fC25H30F3N6S/h33H,29-30H2/q+1
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)/p+1
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:65nCCCCCCCCCCCCCCCCCCCCCCCCCNNNN+NNFFFSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;s29;/rC:-3.4703,-2.01,0;-3.4746,-1.01,0;-2.605,-2.5113,0;5.9948,10.5925,0;6.9799,10.4199,0;-2.6048,-.5062,0;-1.7352,-2.0075,0;5.3484,9.8295,0;7.3219,9.4747,0;-1.7307,-1.0024,0;5.6904,8.8843,0;6.6789,8.7021,0;;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;-.8653,-.5012,0;4.5591,7.5492,0;2.608,3.5026,0;2.6052,2.5026,0;7.0192,7.7618,0;.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;7.9595,8.102,0;6.0789,7.4215,0;7.3595,6.8214,0;2.6023,1.5026,0;-3.903,-2.2606,0;-3.9083,-.7612,0;-2.6051,-3.0113,0;5.8247,11.0627,0;7.3014,10.8028,0;-2.607,-.0062,0;-1.3026,-2.2582,0;4.8563,9.918,0;7.8144,9.3884,0;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;-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	CHEMBL106911_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106750-0000106999/CHEMBL106911_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106750-0000106999/CHEMBL106911_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106750-0000106999/CHEMBL106911_p7.sdf