CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5189378_p7 (2531442)

Formula C₂₇H₃₅F₂N₈O₃

MW 557.63

InChIKey MIOPZVIHARQDEU-VZHZDBJQNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 75

Number_Heavy_Atoms 40

Number_Rings 5

Number_Bonds 79

Rotat_Bonds 9

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 11

HB_Donor 2

HB_Acceptor 4

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 11

Lipinski_Violations 2

XLogP3 0

XLogP 1.11

logP 3.3288

PSA 102.2

MR 156.999

ABS 0.17

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 88.07253

PM7_Total_Energy_ev -7085.9481

PM7_Electronic_Energy_ev -61725.71763

PM7_Dipole_Debye 47.232

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.53

PM7_LUMO_Energy_ev -3.896

PM7_COSMO_Area_square_ang 568.3

PM7_COSMO_Volue_cubic_ang 649.46

PM7_Electron_Affinity_ev 3.896

PM7_Ionization_Energy_ev 9.53

PM7_Energy_Gap_ev 5.634

PM7_Global_Hardness_ev 2.817

PM7_Global_Softness_ev 0.35498757543485976

PM7_Chemical_Potential_ev -6.713

PM7_Electronigativity_ev 6.713

PM7_Back_Donation_Energy_ev -0.70425

PM7_Electrophilicity_ev 7.998645544905928

OPENEYE_Name ~{N}-[5-[(2,6-difluoro-3,5-dimethoxy-phenyl)methoxy]pyrimidin-2-yl]-2-[4-(4-methylpiperazin-4-ium-1-yl)-1-piperidyl]pyrimidin-5-amine

SMILES c1c(c(c(c(c1OC)F)COc2cnc(nc2)Nc3cnc(nc3)N4CCC(CC4)N5CC[NH+](CC5)C)F)OC

Canonical_SMILES COc1cc(OC)c(c(c1F)COc1cnc(nc1)Nc1cnc(nc1)N1CCC(CC1)N1CC[N@H+](CC1)C)F

InChI 1/C27H34F2N8O3/c1-35-8-10-36(11-9-35)19-4-6-37(7-5-19)27-32-13-18(14-33-27)34-26-30-15-20(16-31-26)40-17-21-24(28)22(38-2)12-23(39-3)25(21)29/h12-16,19H,4-11,17H2,1-3H3,(H,30,31,34)/p+1/fC27H35F2N8O3/h34-35H/q+1

InChI_3D 1S/C27H34F2N8O3/c1-35-8-10-36(11-9-35)19-4-6-37(7-5-19)27-32-13-18(14-33-27)34-26-30-15-20(16-31-26)40-17-21-24(28)22(38-2)12-23(39-3)25(21)29/h12-16,19H,4-11,17H2,1-3H3,(H,30,31,34)/p+1

AuxInfo 1/1/N:24,25,26,15,16,17,18,21,22,19,20,1,2,3,4,5,27,7,23,10,6,8,9,11,12,14,13,39,40,30,31,28,29,35,34,33,32,36,37,38/E:(2,3)(4,5)(6,7)(8,9)(10,11)(13,14)(15,16)(22,23)(24,25)(28,29)(30,31)(32,33)(38,39)/F:m/E:m/rA:75nCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNN+NOOOFFHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;d2s3;d1;s1;d4s5;d6s8;s6d9;;;;;s15;s16;;;s19;s20;s15s16;;;;s6;s2d13;d3s13;s4d14;d5s14;s13s17s18;s19s20s23;s21s22s24;s7s14;s8s25;s9s26;s10s27;s11;s12;s1;s2;s3;s4;s5;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s24;s24;s24;s25;s25;s25;s26;s26;s26;s27;s27;s35;s34;/rC:-4.3094,5.5129,0;0,1.0051,0;.8674,-.4976,0;-3.4668,.0002,0;-2.5972,1.5016,0;-4.3241,3.5078,0;;-3.4477,5.0053,0;-5.1828,5.0154,0;-3.4653,1.0053,0;-3.4507,4.0053,0;-5.1946,4.0103,0;1.7348,1.0051,0;-1.732,-.0024,0;3.4831,3.0078,0;4.3462,1.5027,0;2.6111,2.5077,0;3.4743,1.0026,0;6.7112,2.9621,0;6.4067,1.2543,0;7.7007,2.7857,0;7.3961,1.0778,0;4.3462,2.5028,0;9.5636,2.7177,0;-1.7157,4.9952,0;-6.0356,6.523,0;-4.327,2.5078,0;.8674,1.5126,0;1.7348,0,0;-2.6002,-.5086,0;-1.7305,1.0027,0;2.6023,1.5026,0;6.069,2.1956,0;8.048,1.8427,0;-.8653,-.5012,0;-2.5788,5.5003,0;-6.0444,5.523,0;-4.3299,1.5078,0;-2.5869,3.5015,0;-6.0636,3.5154,0;-4.3057,6.0129,0;-.4337,1.2538,0;.8674,-.9976,0;-3.901,-.2479,0;-2.5964,2.0016,0;3.8063,3.3893,0;3.1632,3.392,0;4.5163,1.0326,0;4.8387,1.5891,0;2.4424,2.9784,0;2.1181,2.4242,0;3.1533,.6193,0;3.7953,.6193,0;6.2782,3.2122,0;6.8827,3.4318,0;6.4052,.7543,0;5.9139,1.1693,0;7.7007,3.2857,0;8.1929,2.8735,0;7.8277,.8253,0;7.2233,.6087,0;4.519,2.9719,0;9.3136,3.1507,0;9.8136,2.2847,0;9.9966,2.9677,0;-1.9682,4.5637,0;-1.4632,5.4268,0;-1.2842,4.7427,0;-5.5357,6.5186,0;-6.5356,6.5274,0;-6.0312,7.0229,0;-4.827,2.5093,0;-3.827,2.5064,0;-.8646,-1.0012,0;8.368,1.4584,0;

Duplicates CHEMBL5189378_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189250-0005189499/CHEMBL5189378_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189250-0005189499/CHEMBL5189378_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189250-0005189499/CHEMBL5189378_p7.sdf

Formula	C₂₇H₃₅F₂N₈O₃
MW	557.63
InChIKey	MIOPZVIHARQDEU-VZHZDBJQNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	75
Number_Heavy_Atoms	40
Number_Rings	5
Number_Bonds	79
Rotat_Bonds	9
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	11
HB_Donor	2
HB_Acceptor	4
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	11
Lipinski_Violations	2
XLogP3	0
XLogP	1.11
logP	3.3288
PSA	102.2
MR	156.999
ABS	0.17
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	88.07253
PM7_Total_Energy_ev	-7085.9481
PM7_Electronic_Energy_ev	-61725.71763
PM7_Dipole_Debye	47.232
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.53
PM7_LUMO_Energy_ev	-3.896
PM7_COSMO_Area_square_ang	568.3
PM7_COSMO_Volue_cubic_ang	649.46
PM7_Electron_Affinity_ev	3.896
PM7_Ionization_Energy_ev	9.53
PM7_Energy_Gap_ev	5.634
PM7_Global_Hardness_ev	2.817
PM7_Global_Softness_ev	0.35498757543485976
PM7_Chemical_Potential_ev	-6.713
PM7_Electronigativity_ev	6.713
PM7_Back_Donation_Energy_ev	-0.70425
PM7_Electrophilicity_ev	7.998645544905928
OPENEYE_Name	~{N}-[5-[(2,6-difluoro-3,5-dimethoxy-phenyl)methoxy]pyrimidin-2-yl]-2-[4-(4-methylpiperazin-4-ium-1-yl)-1-piperidyl]pyrimidin-5-amine
SMILES	c1c(c(c(c(c1OC)F)COc2cnc(nc2)Nc3cnc(nc3)N4CCC(CC4)N5CC[NH+](CC5)C)F)OC
Canonical_SMILES	COc1cc(OC)c(c(c1F)COc1cnc(nc1)Nc1cnc(nc1)N1CCC(CC1)N1CC[N@H+](CC1)C)F
InChI	1/C27H34F2N8O3/c1-35-8-10-36(11-9-35)19-4-6-37(7-5-19)27-32-13-18(14-33-27)34-26-30-15-20(16-31-26)40-17-21-24(28)22(38-2)12-23(39-3)25(21)29/h12-16,19H,4-11,17H2,1-3H3,(H,30,31,34)/p+1/fC27H35F2N8O3/h34-35H/q+1
InChI_3D	1S/C27H34F2N8O3/c1-35-8-10-36(11-9-35)19-4-6-37(7-5-19)27-32-13-18(14-33-27)34-26-30-15-20(16-31-26)40-17-21-24(28)22(38-2)12-23(39-3)25(21)29/h12-16,19H,4-11,17H2,1-3H3,(H,30,31,34)/p+1
AuxInfo	1/1/N:24,25,26,15,16,17,18,21,22,19,20,1,2,3,4,5,27,7,23,10,6,8,9,11,12,14,13,39,40,30,31,28,29,35,34,33,32,36,37,38/E:(2,3)(4,5)(6,7)(8,9)(10,11)(13,14)(15,16)(22,23)(24,25)(28,29)(30,31)(32,33)(38,39)/F:m/E:m/rA:75nCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNN+NOOOFFHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;d2s3;d1;s1;d4s5;d6s8;s6d9;;;;;s15;s16;;;s19;s20;s15s16;;;;s6;s2d13;d3s13;s4d14;d5s14;s13s17s18;s19s20s23;s21s22s24;s7s14;s8s25;s9s26;s10s27;s11;s12;s1;s2;s3;s4;s5;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s24;s24;s24;s25;s25;s25;s26;s26;s26;s27;s27;s35;s34;/rC:-4.3094,5.5129,0;0,1.0051,0;.8674,-.4976,0;-3.4668,.0002,0;-2.5972,1.5016,0;-4.3241,3.5078,0;;-3.4477,5.0053,0;-5.1828,5.0154,0;-3.4653,1.0053,0;-3.4507,4.0053,0;-5.1946,4.0103,0;1.7348,1.0051,0;-1.732,-.0024,0;3.4831,3.0078,0;4.3462,1.5027,0;2.6111,2.5077,0;3.4743,1.0026,0;6.7112,2.9621,0;6.4067,1.2543,0;7.7007,2.7857,0;7.3961,1.0778,0;4.3462,2.5028,0;9.5636,2.7177,0;-1.7157,4.9952,0;-6.0356,6.523,0;-4.327,2.5078,0;.8674,1.5126,0;1.7348,0,0;-2.6002,-.5086,0;-1.7305,1.0027,0;2.6023,1.5026,0;6.069,2.1956,0;8.048,1.8427,0;-.8653,-.5012,0;-2.5788,5.5003,0;-6.0444,5.523,0;-4.3299,1.5078,0;-2.5869,3.5015,0;-6.0636,3.5154,0;-4.3057,6.0129,0;-.4337,1.2538,0;.8674,-.9976,0;-3.901,-.2479,0;-2.5964,2.0016,0;3.8063,3.3893,0;3.1632,3.392,0;4.5163,1.0326,0;4.8387,1.5891,0;2.4424,2.9784,0;2.1181,2.4242,0;3.1533,.6193,0;3.7953,.6193,0;6.2782,3.2122,0;6.8827,3.4318,0;6.4052,.7543,0;5.9139,1.1693,0;7.7007,3.2857,0;8.1929,2.8735,0;7.8277,.8253,0;7.2233,.6087,0;4.519,2.9719,0;9.3136,3.1507,0;9.8136,2.2847,0;9.9966,2.9677,0;-1.9682,4.5637,0;-1.4632,5.4268,0;-1.2842,4.7427,0;-5.5357,6.5186,0;-6.5356,6.5274,0;-6.0312,7.0229,0;-4.827,2.5093,0;-3.827,2.5064,0;-.8646,-1.0012,0;8.368,1.4584,0;
Duplicates	CHEMBL5189378_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189250-0005189499/CHEMBL5189378_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189250-0005189499/CHEMBL5189378_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189250-0005189499/CHEMBL5189378_p7.sdf