CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL106794_p0 (7206)

Formula C₂₆H₃₁F₃N₆OS

MW 532.63

InChIKey HOCMOZCFUYTBIC-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 -107.41465

PM7_Total_Energy_ev -6597.8349

PM7_Electronic_Energy_ev -65480.59526

PM7_Dipole_Debye 5.08629

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.233

PM7_LUMO_Energy_ev -0.412

PM7_COSMO_Area_square_ang 445.87

PM7_COSMO_Volue_cubic_ang 632.95

PM7_Electron_Affinity_ev 0.412

PM7_Ionization_Energy_ev 8.233

PM7_Energy_Gap_ev 7.821

PM7_Global_Hardness_ev 3.9105

PM7_Global_Softness_ev 0.2557217747091165

PM7_Chemical_Potential_ev -4.3225

PM7_Electronigativity_ev 4.3225

PM7_Back_Donation_Energy_ev -0.977625

PM7_Electrophilicity_ev 2.388953618463112

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

SMILES c1ccc(c(c1)CN2CCN(CC2)CCSc3nc(c(c(n3)N)Cc4ccccc4OC)N)C(F)(F)F

Canonical_SMILES COc1ccccc1Cc1c(N)nc(nc1N)SCCN1CCN(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)/f/h30-31H2

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)

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:68nCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNOFFFSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;/rC:1.757,10.7653,0;2.6215,11.2679,0;-2.5916,-2.5088,0;-3.4613,-2.0151,0;1.7541,9.7653,0;3.4921,10.7654,0;-1.7263,-2.0076,0;-3.4657,-1.0099,0;2.6247,9.2628,0;3.4981,9.7602,0;-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;4.3641,9.2603,0;.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;-2.6047,.5015,0;4.8641,10.1264,0;3.8642,8.3942,0;5.2302,8.7603,0;2.6023,1.5026,0;1.3239,11.0153,0;2.6208,11.7679,0;-2.5895,-3.0088,0;-3.8929,-2.2676,0;1.3208,9.5159,0;3.9244,11.0167,0;-1.2926,-2.2563,0;-3.9005,-.7631,0;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 CHEMBL106794_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106750-0000106999/CHEMBL106794_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106750-0000106999/CHEMBL106794_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106750-0000106999/CHEMBL106794_p0.sdf

Formula	C₂₆H₃₁F₃N₆OS
MW	532.63
InChIKey	HOCMOZCFUYTBIC-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	-107.41465
PM7_Total_Energy_ev	-6597.8349
PM7_Electronic_Energy_ev	-65480.59526
PM7_Dipole_Debye	5.08629
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.233
PM7_LUMO_Energy_ev	-0.412
PM7_COSMO_Area_square_ang	445.87
PM7_COSMO_Volue_cubic_ang	632.95
PM7_Electron_Affinity_ev	0.412
PM7_Ionization_Energy_ev	8.233
PM7_Energy_Gap_ev	7.821
PM7_Global_Hardness_ev	3.9105
PM7_Global_Softness_ev	0.2557217747091165
PM7_Chemical_Potential_ev	-4.3225
PM7_Electronigativity_ev	4.3225
PM7_Back_Donation_Energy_ev	-0.977625
PM7_Electrophilicity_ev	2.388953618463112
OPENEYE_Name	5-[(2-methoxyphenyl)methyl]-2-[2-[4-[[2-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]ethylsulfanyl]pyrimidine-4,6-diamine
SMILES	c1ccc(c(c1)CN2CCN(CC2)CCSc3nc(c(c(n3)N)Cc4ccccc4OC)N)C(F)(F)F
Canonical_SMILES	COc1ccccc1Cc1c(N)nc(nc1N)SCCN1CCN(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)/f/h30-31H2
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)
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:68nCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNOFFFSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;/rC:1.757,10.7653,0;2.6215,11.2679,0;-2.5916,-2.5088,0;-3.4613,-2.0151,0;1.7541,9.7653,0;3.4921,10.7654,0;-1.7263,-2.0076,0;-3.4657,-1.0099,0;2.6247,9.2628,0;3.4981,9.7602,0;-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;4.3641,9.2603,0;.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;-2.6047,.5015,0;4.8641,10.1264,0;3.8642,8.3942,0;5.2302,8.7603,0;2.6023,1.5026,0;1.3239,11.0153,0;2.6208,11.7679,0;-2.5895,-3.0088,0;-3.8929,-2.2676,0;1.3208,9.5159,0;3.9244,11.0167,0;-1.2926,-2.2563,0;-3.9005,-.7631,0;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	CHEMBL106794_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106750-0000106999/CHEMBL106794_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106750-0000106999/CHEMBL106794_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106750-0000106999/CHEMBL106794_p0.sdf