CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5195816_p0 (2538549)

Formula C₃₆H₄₂FN₉O₂

MW 651.79

InChIKey ZKIWYNDTGRBYQF-YRIFGGJTNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 90

Number_Heavy_Atoms 48

Number_Rings 6

Number_Bonds 95

Rotat_Bonds 8

Unbranched_Chain 2

Chiral_Centers 3

ONatoms 11

HB_Donor 1

HB_Acceptor 5

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 7

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 11

Lipinski_Violations 2

XLogP3 0

XLogP 4.87

logP 5.81828

PSA 129.43

MR 195.143

ABS 0.17

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 44.98445

PM7_Total_Energy_ev -7718.00374

PM7_Electronic_Energy_ev -87413.12392

PM7_Dipole_Debye 10.01218

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.493

PM7_LUMO_Energy_ev -0.947

PM7_COSMO_Area_square_ang 615.64

PM7_COSMO_Volue_cubic_ang 801.49

PM7_Electron_Affinity_ev 0.947

PM7_Ionization_Energy_ev 8.493

PM7_Energy_Gap_ev 7.546

PM7_Global_Hardness_ev 3.773

PM7_Global_Softness_ev 0.26504108136761195

PM7_Chemical_Potential_ev -4.72

PM7_Electronigativity_ev 4.72

PM7_Back_Donation_Energy_ev -0.94325

PM7_Electrophilicity_ev 2.9523456135701034

OPENEYE_Name (~{E})-2-[(3~{R})-3-[4-amino-3-(2-fluoro-4-phenoxy-phenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidine-1-carbonyl]-4-methyl-4-[(3~{S},5~{R})-3,4,5-trimethylpiperazin-1-yl]pent-2-enenitrile

SMILES C(#N)C(=CC(C)(C)N1CC(N(C(C1)C)C)C)C(=O)N2CCCC(C2)n3c4c(c(n3)c5ccc(cc5F)Oc6ccccc6)c(ncn4)N

Canonical_SMILES N#C/C(=CC(N1C[C@H](C)N([C@@H](C1)C)C)(C)C)/C(=O)N1CCC[C@H](C1)n1nc(c2c1ncnc2N)c1ccc(cc1F)Oc1ccccc1

InChI 1/C36H42FN9O2/c1-23-19-45(20-24(2)43(23)5)36(3,4)17-25(18-38)35(47)44-15-9-10-26(21-44)46-34-31(33(39)40-22-41-34)32(42-46)29-14-13-28(16-30(29)37)48-27-11-7-6-8-12-27/h6-8,11-14,16-17,22-24,26H,9-10,15,19-21H2,1-5H3,(H2,39,40,41)/f/h39H2

InChI_3D 1S/C36H42FN9O2/c1-23-19-45(20-24(2)43(23)5)36(3,4)17-25(18-38)35(47)44-15-9-10-26(21-44)46-34-31(33(39)40-22-41-34)32(42-46)29-14-13-28(16-30(29)37)48-27-11-7-6-8-12-27/h6-8,11-14,16-17,22-24,26H,9-10,15,19-21H2,1-5H3,(H2,39,40,41)/b25-17+/t23-,24+,26-/m1/s1

AuxInfo 1/1/N:31,32,33,34,35,2,3,4,22,23,6,7,8,5,24,9,19,1,26,27,25,10,29,30,20,28,13,14,12,15,11,16,18,17,21,36,48,37,45,39,38,40,44,42,43,41,46,47/E:(1,2)(3,4)(7,8)(11,12)(19,20)(23,24)/F:m/E:m/rA:90cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNNNNOOFHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d2;s2;;s3;d4;d5;;;;s5;d6s7;s8d9;s9d12;s11s12;d11;s11;;s1w19;s20;;s22;s22;;;;s23s25;s26;s27;s29;s30;;;;s19s33s34;t1;d10s17;s10d18;d16;s17s28s40;s21s24s25;s26s27s36;s29s30s35;s18;d21;s13s14;s15;s2;s3;s4;s5;s6;s7;s8;s9;s10;s19;s22;s22;s23;s23;s24;s24;s25;s25;s26;s26;s27;s27;s28;s29;s30;s31;s31;s31;s32;s32;s32;s33;s33;s33;s34;s34;s34;s35;s35;s35;s45;s45;/rC:5.8045,-4.6097,0;.5225,6.3998,0;.2149,5.4483,0;1.4992,6.6148,0;1.4601,1.4992,0;.8907,4.7042,0;2.175,5.8707,0;1.7691,2.4503,0;3.4208,1.9188,0;-.868,-1.5137,0;.868,-.5079,0;2.1348,.7541,0;1.8742,4.9117,0;2.746,2.6639,0;3.1186,.9602,0;1.8258,-.1969,0;.868,-1.515,0;;6.7239,-3.1418,0;5.8405,-3.6103,0;4.9929,-3.0796,0;3.1795,-5.0234,0;2.3335,-4.4902,0;4.0675,-4.5524,0;3.2545,-3.0197,0;7.7074,.0726,0;5.9737,.1349,0;2.3665,-3.4907,0;7.7435,1.077,0;6.0098,1.1393,0;9.4541,.7082,0;5.0196,.9993,0;7.7591,-2.1783,0;5.7604,-2.1065,0;6.9308,2.6147,0;6.7598,-2.1424,0;5.7686,-5.6091,0;0,-2.0116,0;-.868,-.5079,0;2.4178,-1.0115,0;1.8258,-1.8263,0;4.1095,-3.5481,0;6.8226,-.3935,0;6.8948,1.6154,0;0,1.75,0;5.0289,-2.0802,0;3.0509,3.6163,0;3.7899,.219,0;.1863,6.7699,0;-.2739,5.3429,0;1.6509,7.0912,0;.9711,1.3945,0;.7369,4.2284,0;2.6633,5.9783,0;1.4334,2.8209,0;3.9093,2.0257,0;-1.3007,-1.7643,0;7.1476,-3.4072,0;2.8438,-5.394,0;3.4865,-5.418,0;1.8444,-4.3862,0;2.1453,-4.9534,0;4.2206,-5.0284,0;4.563,-4.4853,0;3.588,-2.6471,0;2.9463,-2.626,0;7.8605,-.4034,0;8.2026,.1412,0;5.4846,.2389,0;5.7868,-.3289,0;1.8714,-3.5607,0;7.933,1.5397,0;5.8539,1.6144,0;9.3487,.2194,0;9.5595,1.1969,0;9.9429,.6028,0;4.9496,1.4943,0;5.0897,.5042,0;4.5246,.9292,0;7.7412,-2.678,0;7.7771,-1.6787,0;8.2588,-2.1963,0;5.7784,-1.6068,0;5.7425,-2.6062,0;5.2608,-2.0885,0;6.4311,2.6327,0;7.4304,2.5968,0;6.9487,3.1144,0;-.433,2,0;.433,2,0;

Duplicates CHEMBL5195816_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195750-0005195999/CHEMBL5195816_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195750-0005195999/CHEMBL5195816_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195750-0005195999/CHEMBL5195816_p0.sdf

Formula	C₃₆H₄₂FN₉O₂
MW	651.79
InChIKey	ZKIWYNDTGRBYQF-YRIFGGJTNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	90
Number_Heavy_Atoms	48
Number_Rings	6
Number_Bonds	95
Rotat_Bonds	8
Unbranched_Chain	2
Chiral_Centers	3
ONatoms	11
HB_Donor	1
HB_Acceptor	5
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	7
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	11
Lipinski_Violations	2
XLogP3	0
XLogP	4.87
logP	5.81828
PSA	129.43
MR	195.143
ABS	0.17
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	44.98445
PM7_Total_Energy_ev	-7718.00374
PM7_Electronic_Energy_ev	-87413.12392
PM7_Dipole_Debye	10.01218
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.493
PM7_LUMO_Energy_ev	-0.947
PM7_COSMO_Area_square_ang	615.64
PM7_COSMO_Volue_cubic_ang	801.49
PM7_Electron_Affinity_ev	0.947
PM7_Ionization_Energy_ev	8.493
PM7_Energy_Gap_ev	7.546
PM7_Global_Hardness_ev	3.773
PM7_Global_Softness_ev	0.26504108136761195
PM7_Chemical_Potential_ev	-4.72
PM7_Electronigativity_ev	4.72
PM7_Back_Donation_Energy_ev	-0.94325
PM7_Electrophilicity_ev	2.9523456135701034
OPENEYE_Name	(~{E})-2-[(3~{R})-3-[4-amino-3-(2-fluoro-4-phenoxy-phenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidine-1-carbonyl]-4-methyl-4-[(3~{S},5~{R})-3,4,5-trimethylpiperazin-1-yl]pent-2-enenitrile
SMILES	C(#N)C(=CC(C)(C)N1CC(N(C(C1)C)C)C)C(=O)N2CCCC(C2)n3c4c(c(n3)c5ccc(cc5F)Oc6ccccc6)c(ncn4)N
Canonical_SMILES	N#C/C(=CC(N1C[C@H](C)N([C@@H](C1)C)C)(C)C)/C(=O)N1CCC[C@H](C1)n1nc(c2c1ncnc2N)c1ccc(cc1F)Oc1ccccc1
InChI	1/C36H42FN9O2/c1-23-19-45(20-24(2)43(23)5)36(3,4)17-25(18-38)35(47)44-15-9-10-26(21-44)46-34-31(33(39)40-22-41-34)32(42-46)29-14-13-28(16-30(29)37)48-27-11-7-6-8-12-27/h6-8,11-14,16-17,22-24,26H,9-10,15,19-21H2,1-5H3,(H2,39,40,41)/f/h39H2
InChI_3D	1S/C36H42FN9O2/c1-23-19-45(20-24(2)43(23)5)36(3,4)17-25(18-38)35(47)44-15-9-10-26(21-44)46-34-31(33(39)40-22-41-34)32(42-46)29-14-13-28(16-30(29)37)48-27-11-7-6-8-12-27/h6-8,11-14,16-17,22-24,26H,9-10,15,19-21H2,1-5H3,(H2,39,40,41)/b25-17+/t23-,24+,26-/m1/s1
AuxInfo	1/1/N:31,32,33,34,35,2,3,4,22,23,6,7,8,5,24,9,19,1,26,27,25,10,29,30,20,28,13,14,12,15,11,16,18,17,21,36,48,37,45,39,38,40,44,42,43,41,46,47/E:(1,2)(3,4)(7,8)(11,12)(19,20)(23,24)/F:m/E:m/rA:90cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNNNNOOFHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d2;s2;;s3;d4;d5;;;;s5;d6s7;s8d9;s9d12;s11s12;d11;s11;;s1w19;s20;;s22;s22;;;;s23s25;s26;s27;s29;s30;;;;s19s33s34;t1;d10s17;s10d18;d16;s17s28s40;s21s24s25;s26s27s36;s29s30s35;s18;d21;s13s14;s15;s2;s3;s4;s5;s6;s7;s8;s9;s10;s19;s22;s22;s23;s23;s24;s24;s25;s25;s26;s26;s27;s27;s28;s29;s30;s31;s31;s31;s32;s32;s32;s33;s33;s33;s34;s34;s34;s35;s35;s35;s45;s45;/rC:5.8045,-4.6097,0;.5225,6.3998,0;.2149,5.4483,0;1.4992,6.6148,0;1.4601,1.4992,0;.8907,4.7042,0;2.175,5.8707,0;1.7691,2.4503,0;3.4208,1.9188,0;-.868,-1.5137,0;.868,-.5079,0;2.1348,.7541,0;1.8742,4.9117,0;2.746,2.6639,0;3.1186,.9602,0;1.8258,-.1969,0;.868,-1.515,0;;6.7239,-3.1418,0;5.8405,-3.6103,0;4.9929,-3.0796,0;3.1795,-5.0234,0;2.3335,-4.4902,0;4.0675,-4.5524,0;3.2545,-3.0197,0;7.7074,.0726,0;5.9737,.1349,0;2.3665,-3.4907,0;7.7435,1.077,0;6.0098,1.1393,0;9.4541,.7082,0;5.0196,.9993,0;7.7591,-2.1783,0;5.7604,-2.1065,0;6.9308,2.6147,0;6.7598,-2.1424,0;5.7686,-5.6091,0;0,-2.0116,0;-.868,-.5079,0;2.4178,-1.0115,0;1.8258,-1.8263,0;4.1095,-3.5481,0;6.8226,-.3935,0;6.8948,1.6154,0;0,1.75,0;5.0289,-2.0802,0;3.0509,3.6163,0;3.7899,.219,0;.1863,6.7699,0;-.2739,5.3429,0;1.6509,7.0912,0;.9711,1.3945,0;.7369,4.2284,0;2.6633,5.9783,0;1.4334,2.8209,0;3.9093,2.0257,0;-1.3007,-1.7643,0;7.1476,-3.4072,0;2.8438,-5.394,0;3.4865,-5.418,0;1.8444,-4.3862,0;2.1453,-4.9534,0;4.2206,-5.0284,0;4.563,-4.4853,0;3.588,-2.6471,0;2.9463,-2.626,0;7.8605,-.4034,0;8.2026,.1412,0;5.4846,.2389,0;5.7868,-.3289,0;1.8714,-3.5607,0;7.933,1.5397,0;5.8539,1.6144,0;9.3487,.2194,0;9.5595,1.1969,0;9.9429,.6028,0;4.9496,1.4943,0;5.0897,.5042,0;4.5246,.9292,0;7.7412,-2.678,0;7.7771,-1.6787,0;8.2588,-2.1963,0;5.7784,-1.6068,0;5.7425,-2.6062,0;5.2608,-2.0885,0;6.4311,2.6327,0;7.4304,2.5968,0;6.9487,3.1144,0;-.433,2,0;.433,2,0;
Duplicates	CHEMBL5195816_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195750-0005195999/CHEMBL5195816_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195750-0005195999/CHEMBL5195816_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195750-0005195999/CHEMBL5195816_p0.sdf