CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5189800 (2531924)

Formula C₂₆H₂₂F₄N₆O₃

MW 542.5

InChIKey KVJMNHOAROLVAO-QQYRQHAVNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 61

Number_Heavy_Atoms 39

Number_Rings 4

Number_Bonds 64

Rotat_Bonds 9

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 9

HB_Donor 2

HB_Acceptor 2

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 9

Lipinski_Violations 1

XLogP3 0

XLogP 4.6

logP 6.9622

PSA 130.23

MR 134.707

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -121.85544

PM7_Total_Energy_ev -7352.50561

PM7_Electronic_Energy_ev -60598.29713

PM7_Dipole_Debye 1.651

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.104

PM7_LUMO_Energy_ev -1.029

PM7_COSMO_Area_square_ang 512.9

PM7_COSMO_Volue_cubic_ang 599.11

PM7_Electron_Affinity_ev 1.029

PM7_Ionization_Energy_ev 9.104

PM7_Energy_Gap_ev 8.075

PM7_Global_Hardness_ev 4.0375

PM7_Global_Softness_ev 0.2476780185758514

PM7_Chemical_Potential_ev -5.0665

PM7_Electronigativity_ev 5.0665

PM7_Back_Donation_Energy_ev -1.009375

PM7_Electrophilicity_ev 3.1788758204334364

OPENEYE_Name 5-[[4-[[4-[(~{E})-(2,6-difluorophenyl)azo]-3,5-difluoro-phenyl]methoxy]-3,5-dimethoxy-phenyl]methyl]pyrimidine-2,4-diamine

SMILES c1cc(c(c(c1)F)N=Nc2c(cc(cc2F)COc3c(cc(cc3OC)Cc4cnc(nc4N)N)OC)F)F

Canonical_SMILES COc1cc(cc(c1OCc1cc(F)c(c(c1)F)/N=N/c1c(F)cccc1F)OC)Cc1cnc(nc1N)N

InChI 1/C26H22F4N6O3/c1-37-20-9-13(6-15-11-33-26(32)34-25(15)31)10-21(38-2)24(20)39-12-14-7-18(29)23(19(30)8-14)36-35-22-16(27)4-3-5-17(22)28/h3-5,7-11H,6,12H2,1-2H3,(H4,31,32,33,34)/f/h31-32H2

InChI_3D 1S/C26H22F4N6O3/c1-37-20-9-13(6-15-11-33-26(32)34-25(15)31)10-21(38-2)24(20)39-12-14-7-18(29)23(19(30)8-14)36-35-22-16(27)4-3-5-17(22)28/h3-5,7-11H,6,12H2,1-2H3,(H4,31,32,33,34)/b36-35+

AuxInfo 1/1/N:23,24,1,2,3,25,6,7,4,5,8,26,9,10,11,17,18,19,20,14,15,12,13,16,21,22,36,37,38,39,31,32,27,28,29,30,33,34,35/E:(1,2)(4,5)(7,8)(9,10)(16,17)(18,19)(20,21)(27,28)(29,30)(37,38)/F:m/E:m/rA:61nCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNOOOFFFFHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;;;;d4s5;d6s7;d8;;;s4;d5;d14s15;s2d12;d3s12;s6d13;d7s13;s11;;;;s9s11;s10;s8d22;d21s22;s12;s13w29;s21;s22;s14s23;s15s24;s16s26;s17;s18;s19;s20;s1;s2;s3;s4;s5;s6;s7;s8;s23;s23;s23;s24;s24;s24;s25;s25;s26;s26;s31;s31;s32;s32;/rC:-3.4686,-11.0241,0;-2.604,-10.5216,0;-4.3391,-10.5214,0;-1.7264,-2.0024,0;-2.596,-.5011,0;-5.1975,-5.0137,0;-3.4624,-5.0139,0;0,1.0051,0;-1.7307,-1.0024,0;-4.3329,-4.5112,0;;-3.4715,-9.019,0;-4.33,-6.5163,0;-2.5962,-2.5062,0;-3.4658,-1.0049,0;-3.4703,-2.01,0;-2.601,-9.5216,0;-4.345,-9.5163,0;-5.2005,-6.0137,0;-3.4565,-6.019,0;.8674,-.4976,0;1.7348,1.0051,0;-1.7237,-4.0025,0;-5.1978,-1.0022,0;-.8653,-.5012,0;-4.3343,-3.5112,0;.8674,1.5126,0;1.7348,0,0;-3.4685,-8.019,0;-4.333,-7.5163,0;.8674,-1.4976,0;3.2529,1.8757,0;-2.5919,-3.5062,0;-4.331,-.5035,0;-4.3357,-2.5112,0;-1.7343,-9.0229,0;-5.211,-9.0163,0;-6.0673,-6.5124,0;-2.5906,-6.519,0;-3.468,-11.5241,0;-2.171,-10.7717,0;-4.7714,-10.7727,0;-1.2927,-2.2512,0;-2.5959,-.0011,0;-5.6305,-4.7636,0;-3.0301,-4.7626,0;-.4337,1.2538,0;-1.4756,-3.5684,0;-1.9718,-4.4365,0;-1.2896,-4.2506,0;-4.9485,-1.4356,0;-5.4472,-.5687,0;-5.6312,-1.2515,0;-.6147,-.9339,0;-1.1159,-.0685,0;-4.8343,-3.5119,0;-3.8343,-3.5105,0;1.3004,-1.7476,0;.4344,-1.7476,0;3.2543,2.3757,0;3.6852,1.6245,0;

Duplicates CHEMBL5189800

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189750-0005189999/CHEMBL5189800.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189750-0005189999/CHEMBL5189800.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189750-0005189999/CHEMBL5189800.sdf

Formula	C₂₆H₂₂F₄N₆O₃
MW	542.5
InChIKey	KVJMNHOAROLVAO-QQYRQHAVNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	61
Number_Heavy_Atoms	39
Number_Rings	4
Number_Bonds	64
Rotat_Bonds	9
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	9
HB_Donor	2
HB_Acceptor	2
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	9
Lipinski_Violations	1
XLogP3	0
XLogP	4.6
logP	6.9622
PSA	130.23
MR	134.707
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-121.85544
PM7_Total_Energy_ev	-7352.50561
PM7_Electronic_Energy_ev	-60598.29713
PM7_Dipole_Debye	1.651
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.104
PM7_LUMO_Energy_ev	-1.029
PM7_COSMO_Area_square_ang	512.9
PM7_COSMO_Volue_cubic_ang	599.11
PM7_Electron_Affinity_ev	1.029
PM7_Ionization_Energy_ev	9.104
PM7_Energy_Gap_ev	8.075
PM7_Global_Hardness_ev	4.0375
PM7_Global_Softness_ev	0.2476780185758514
PM7_Chemical_Potential_ev	-5.0665
PM7_Electronigativity_ev	5.0665
PM7_Back_Donation_Energy_ev	-1.009375
PM7_Electrophilicity_ev	3.1788758204334364
OPENEYE_Name	5-[[4-[[4-[(~{E})-(2,6-difluorophenyl)azo]-3,5-difluoro-phenyl]methoxy]-3,5-dimethoxy-phenyl]methyl]pyrimidine-2,4-diamine
SMILES	c1cc(c(c(c1)F)N=Nc2c(cc(cc2F)COc3c(cc(cc3OC)Cc4cnc(nc4N)N)OC)F)F
Canonical_SMILES	COc1cc(cc(c1OCc1cc(F)c(c(c1)F)/N=N/c1c(F)cccc1F)OC)Cc1cnc(nc1N)N
InChI	1/C26H22F4N6O3/c1-37-20-9-13(6-15-11-33-26(32)34-25(15)31)10-21(38-2)24(20)39-12-14-7-18(29)23(19(30)8-14)36-35-22-16(27)4-3-5-17(22)28/h3-5,7-11H,6,12H2,1-2H3,(H4,31,32,33,34)/f/h31-32H2
InChI_3D	1S/C26H22F4N6O3/c1-37-20-9-13(6-15-11-33-26(32)34-25(15)31)10-21(38-2)24(20)39-12-14-7-18(29)23(19(30)8-14)36-35-22-16(27)4-3-5-17(22)28/h3-5,7-11H,6,12H2,1-2H3,(H4,31,32,33,34)/b36-35+
AuxInfo	1/1/N:23,24,1,2,3,25,6,7,4,5,8,26,9,10,11,17,18,19,20,14,15,12,13,16,21,22,36,37,38,39,31,32,27,28,29,30,33,34,35/E:(1,2)(4,5)(7,8)(9,10)(16,17)(18,19)(20,21)(27,28)(29,30)(37,38)/F:m/E:m/rA:61nCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNOOOFFFFHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;;;;d4s5;d6s7;d8;;;s4;d5;d14s15;s2d12;d3s12;s6d13;d7s13;s11;;;;s9s11;s10;s8d22;d21s22;s12;s13w29;s21;s22;s14s23;s15s24;s16s26;s17;s18;s19;s20;s1;s2;s3;s4;s5;s6;s7;s8;s23;s23;s23;s24;s24;s24;s25;s25;s26;s26;s31;s31;s32;s32;/rC:-3.4686,-11.0241,0;-2.604,-10.5216,0;-4.3391,-10.5214,0;-1.7264,-2.0024,0;-2.596,-.5011,0;-5.1975,-5.0137,0;-3.4624,-5.0139,0;0,1.0051,0;-1.7307,-1.0024,0;-4.3329,-4.5112,0;;-3.4715,-9.019,0;-4.33,-6.5163,0;-2.5962,-2.5062,0;-3.4658,-1.0049,0;-3.4703,-2.01,0;-2.601,-9.5216,0;-4.345,-9.5163,0;-5.2005,-6.0137,0;-3.4565,-6.019,0;.8674,-.4976,0;1.7348,1.0051,0;-1.7237,-4.0025,0;-5.1978,-1.0022,0;-.8653,-.5012,0;-4.3343,-3.5112,0;.8674,1.5126,0;1.7348,0,0;-3.4685,-8.019,0;-4.333,-7.5163,0;.8674,-1.4976,0;3.2529,1.8757,0;-2.5919,-3.5062,0;-4.331,-.5035,0;-4.3357,-2.5112,0;-1.7343,-9.0229,0;-5.211,-9.0163,0;-6.0673,-6.5124,0;-2.5906,-6.519,0;-3.468,-11.5241,0;-2.171,-10.7717,0;-4.7714,-10.7727,0;-1.2927,-2.2512,0;-2.5959,-.0011,0;-5.6305,-4.7636,0;-3.0301,-4.7626,0;-.4337,1.2538,0;-1.4756,-3.5684,0;-1.9718,-4.4365,0;-1.2896,-4.2506,0;-4.9485,-1.4356,0;-5.4472,-.5687,0;-5.6312,-1.2515,0;-.6147,-.9339,0;-1.1159,-.0685,0;-4.8343,-3.5119,0;-3.8343,-3.5105,0;1.3004,-1.7476,0;.4344,-1.7476,0;3.2543,2.3757,0;3.6852,1.6245,0;
Duplicates	CHEMBL5189800
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189750-0005189999/CHEMBL5189800.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189750-0005189999/CHEMBL5189800.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189750-0005189999/CHEMBL5189800.sdf