CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL106794_p7 (7207)

Formula C₂₆H₃₂F₃N₆OS

MW 533.64

InChIKey HOCMOZCFUYTBIC-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 14.50437

PM7_Total_Energy_ev -6605.72901

PM7_Electronic_Energy_ev -66532.15513

PM7_Dipole_Debye 5.27707

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.496

PM7_LUMO_Energy_ev -3.676

PM7_COSMO_Area_square_ang 445.07

PM7_COSMO_Volue_cubic_ang 626.44

PM7_Electron_Affinity_ev 3.676

PM7_Ionization_Energy_ev 11.496

PM7_Energy_Gap_ev 7.82

PM7_Global_Hardness_ev 3.91

PM7_Global_Softness_ev 0.2557544757033248

PM7_Chemical_Potential_ev -7.586

PM7_Electronigativity_ev 7.586

PM7_Back_Donation_Energy_ev -0.9775

PM7_Electrophilicity_ev 7.359002046035806

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

SMILES c1ccc(c(c1)CN2CC[NH+](CC2)CCSc3nc(c(c(n3)N)Cc4ccccc4OC)N)C(F)(F)F

Canonical_SMILES COc1ccccc1Cc1c(N)nc(nc1N)SCC[NH+]1CCN(CC1)Cc1ccccc1C(F)(F)F

InChI 1/C26H31F3N6OS/c1-36-22-9-5-3-6-18(22)16-20-23(30)32-25(33-24(20)31)37-15-14-34-10-12-35(13-11-34)17-19-7-2-4-8-21(19)26(27,28)29/h2-9H,10-17H2,1H3,(H4,30,31,32,33)/p+1/fC26H32F3N6OS/h34H,30-31H2/q+1

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

AuxInfo 1/1/N:21,1,3,2,4,7,5,6,8,19,20,17,18,24,25,22,23,11,9,12,10,13,14,15,16,26,34,35,36,31,32,27,28,30,29,33,37/E:(10,11)(12,13)(23,24)(27,28,29)(30,31)(32,33)/F:m/E:m/rA:69nCCCCCCCCCCCCCCCCCCCCCCCCCCNNNN+NNOFFFSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;d3;s1;s2;s3;s4;d5;d6s9;d7;;d8s11;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:5.9948,10.5925,0;6.9799,10.4199,0;-2.5916,-2.5088,0;-3.4613,-2.0151,0;5.3484,9.8295,0;7.3219,9.4747,0;-1.7263,-2.0076,0;-3.4657,-1.0099,0;5.6904,8.8843,0;6.6789,8.7021,0;-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;7.0192,7.7618,0;.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;-2.6047,.5015,0;7.9595,8.102,0;6.0789,7.4215,0;7.3595,6.8214,0;2.6023,1.5026,0;5.8247,11.0627,0;7.3014,10.8028,0;-2.5895,-3.0088,0;-3.8929,-2.2676,0;4.8563,9.918,0;7.8144,9.3884,0;-1.2926,-2.2563,0;-3.9005,-.7631,0;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 CHEMBL106794_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106750-0000106999/CHEMBL106794_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106750-0000106999/CHEMBL106794_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106750-0000106999/CHEMBL106794_p7.sdf

Formula	C₂₆H₃₂F₃N₆OS
MW	533.64
InChIKey	HOCMOZCFUYTBIC-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	14.50437
PM7_Total_Energy_ev	-6605.72901
PM7_Electronic_Energy_ev	-66532.15513
PM7_Dipole_Debye	5.27707
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.496
PM7_LUMO_Energy_ev	-3.676
PM7_COSMO_Area_square_ang	445.07
PM7_COSMO_Volue_cubic_ang	626.44
PM7_Electron_Affinity_ev	3.676
PM7_Ionization_Energy_ev	11.496
PM7_Energy_Gap_ev	7.82
PM7_Global_Hardness_ev	3.91
PM7_Global_Softness_ev	0.2557544757033248
PM7_Chemical_Potential_ev	-7.586
PM7_Electronigativity_ev	7.586
PM7_Back_Donation_Energy_ev	-0.9775
PM7_Electrophilicity_ev	7.359002046035806
OPENEYE_Name	5-[(2-methoxyphenyl)methyl]-2-[2-[4-[[2-(trifluoromethyl)phenyl]methyl]piperazin-1-ium-1-yl]ethylsulfanyl]pyrimidine-4,6-diamine
SMILES	c1ccc(c(c1)CN2CC[NH+](CC2)CCSc3nc(c(c(n3)N)Cc4ccccc4OC)N)C(F)(F)F
Canonical_SMILES	COc1ccccc1Cc1c(N)nc(nc1N)SCC[NH+]1CCN(CC1)Cc1ccccc1C(F)(F)F
InChI	1/C26H31F3N6OS/c1-36-22-9-5-3-6-18(22)16-20-23(30)32-25(33-24(20)31)37-15-14-34-10-12-35(13-11-34)17-19-7-2-4-8-21(19)26(27,28)29/h2-9H,10-17H2,1H3,(H4,30,31,32,33)/p+1/fC26H32F3N6OS/h34H,30-31H2/q+1
InChI_3D	1S/C26H31F3N6OS/c1-36-22-9-5-3-6-18(22)16-20-23(30)32-25(33-24(20)31)37-15-14-34-10-12-35(13-11-34)17-19-7-2-4-8-21(19)26(27,28)29/h2-9H,10-17H2,1H3,(H4,30,31,32,33)/p+1
AuxInfo	1/1/N:21,1,3,2,4,7,5,6,8,19,20,17,18,24,25,22,23,11,9,12,10,13,14,15,16,26,34,35,36,31,32,27,28,30,29,33,37/E:(10,11)(12,13)(23,24)(27,28,29)(30,31)(32,33)/F:m/E:m/rA:69nCCCCCCCCCCCCCCCCCCCCCCCCCCNNNN+NNOFFFSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;d3;s1;s2;s3;s4;d5;d6s9;d7;;d8s11;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:5.9948,10.5925,0;6.9799,10.4199,0;-2.5916,-2.5088,0;-3.4613,-2.0151,0;5.3484,9.8295,0;7.3219,9.4747,0;-1.7263,-2.0076,0;-3.4657,-1.0099,0;5.6904,8.8843,0;6.6789,8.7021,0;-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;7.0192,7.7618,0;.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;-2.6047,.5015,0;7.9595,8.102,0;6.0789,7.4215,0;7.3595,6.8214,0;2.6023,1.5026,0;5.8247,11.0627,0;7.3014,10.8028,0;-2.5895,-3.0088,0;-3.8929,-2.2676,0;4.8563,9.918,0;7.8144,9.3884,0;-1.2926,-2.2563,0;-3.9005,-.7631,0;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	CHEMBL106794_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106750-0000106999/CHEMBL106794_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106750-0000106999/CHEMBL106794_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106750-0000106999/CHEMBL106794_p7.sdf