CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5191633_p0 (2533972)

Formula C₃₃H₃₅FN₈O₃

MW 610.69

InChIKey KYLMVBZZOSOHLD-XLJXAGCCNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 80

Number_Heavy_Atoms 45

Number_Rings 6

Number_Bonds 85

Rotat_Bonds 8

Unbranched_Chain 2

Chiral_Centers 1

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 3.54

logP 5.18818

PSA 135.42

MR 174.996

ABS 0.17

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 14.55013

PM7_Total_Energy_ev -7363.77315

PM7_Electronic_Energy_ev -79062.99316

PM7_Dipole_Debye 6.4813

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.776

PM7_LUMO_Energy_ev -0.807

PM7_COSMO_Area_square_ang 561.16

PM7_COSMO_Volue_cubic_ang 726.5

PM7_Electron_Affinity_ev 0.807

PM7_Ionization_Energy_ev 8.776

PM7_Energy_Gap_ev 7.969

PM7_Global_Hardness_ev 3.9845

PM7_Global_Softness_ev 0.25097251850922325

PM7_Chemical_Potential_ev -4.7915

PM7_Electronigativity_ev 4.7915

PM7_Back_Donation_Energy_ev -0.996125

PM7_Electrophilicity_ev 2.8809728008533066

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-morpholino-pent-2-enenitrile

SMILES C(#N)C(=CC(C)(C)N1CCOCC1)C(=O)N2CCCC(C2)n3c4c(c(n3)c5ccc(cc5F)Oc6ccccc6)c(ncn4)N

Canonical_SMILES N#C/C(=CC(N1CCOCC1)(C)C)/C(=O)N1CCC[C@H](C1)n1nc(c2c1ncnc2N)c1ccc(cc1F)Oc1ccccc1

InChI 1/C33H35FN8O3/c1-33(2,41-13-15-44-16-14-41)18-22(19-35)32(43)40-12-6-7-23(20-40)42-31-28(30(36)37-21-38-31)29(39-42)26-11-10-25(17-27(26)34)45-24-8-4-3-5-9-24/h3-5,8-11,17-18,21,23H,6-7,12-16,20H2,1-2H3,(H2,36,37,38)/f/h36H2

InChI_3D 1S/C33H35FN8O3/c1-33(2,41-13-15-44-16-14-41)18-22(19-35)32(43)40-12-6-7-23(20-40)42-31-28(30(36)37-21-38-31)29(39-42)26-11-10-25(17-27(26)34)45-24-8-4-3-5-9-24/h3-5,8-11,17-18,21,23H,6-7,12-16,20H2,1-2H3,(H2,36,37,38)/b22-18+/t23-/m1/s1

AuxInfo 1/1/N:31,32,2,3,4,22,23,6,7,8,5,24,25,26,28,29,9,19,1,27,10,20,30,13,14,12,15,11,16,18,17,21,33,45,34,41,36,35,37,39,40,38,42,43,44/E:(1,2)(4,5)(8,9)(13,14)(15,16)/F:m/E:m/rA:80cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNNNOOOFHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d2;s2;;s3;d4;d5;;;;s5;d6s7;s8d9;s9d12;s11s12;d11;s11;;s1w19;s20;;s22;s22;;;;s25;s26;s23s27;;;s19s31s32;t1;d10s17;s10d18;d16;s17s30s37;s21s24s27;s25s26s33;s18;d21;s28s29;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;s28;s29;s29;s30;s31;s31;s31;s32;s32;s32;s41;s41;/rC:5.8045,-4.6097,0;.7543,7.1131,0;.4467,6.1615,0;1.7309,7.3281,0;1.6919,2.2125,0;1.1225,5.4175,0;2.4068,6.584,0;2.0009,3.1636,0;3.6526,2.6321,0;-.868,-1.5137,0;.868,-.5079,0;2.3666,1.4674,0;2.106,5.6249,0;2.9778,3.3772,0;3.3504,1.6735,0;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;7.7075,.0725,0;5.9736,.1348,0;3.2545,-3.0197,0;7.7436,1.077,0;6.0097,1.1393,0;2.3665,-3.4907,0;7.7591,-2.1783,0;5.7604,-2.1065,0;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;0,1,0;5.0289,-2.0802,0;6.8948,1.6156,0;3.2827,4.3296,0;4.0217,.9323,0;.4181,7.4832,0;-.0421,6.0562,0;1.8827,7.8045,0;1.2029,2.1078,0;.9687,4.9417,0;2.8951,6.6916,0;1.6652,3.5342,0;4.1411,2.739,0;-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;7.8606,-.4035,0;8.2027,.1411,0;5.4845,.2388,0;5.7867,-.329,0;3.588,-2.6471,0;2.9463,-2.626,0;8.2323,.9716,0;7.9331,1.5397,0;5.8538,1.6144,0;5.5146,1.0693,0;1.8714,-3.5607,0;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;-.433,1.25,0;.433,1.25,0;

Duplicates CHEMBL5191633_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191500-0005191749/CHEMBL5191633_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191500-0005191749/CHEMBL5191633_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191500-0005191749/CHEMBL5191633_p0.sdf

Formula	C₃₃H₃₅FN₈O₃
MW	610.69
InChIKey	KYLMVBZZOSOHLD-XLJXAGCCNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	80
Number_Heavy_Atoms	45
Number_Rings	6
Number_Bonds	85
Rotat_Bonds	8
Unbranched_Chain	2
Chiral_Centers	1
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	3.54
logP	5.18818
PSA	135.42
MR	174.996
ABS	0.17
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	14.55013
PM7_Total_Energy_ev	-7363.77315
PM7_Electronic_Energy_ev	-79062.99316
PM7_Dipole_Debye	6.4813
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.776
PM7_LUMO_Energy_ev	-0.807
PM7_COSMO_Area_square_ang	561.16
PM7_COSMO_Volue_cubic_ang	726.5
PM7_Electron_Affinity_ev	0.807
PM7_Ionization_Energy_ev	8.776
PM7_Energy_Gap_ev	7.969
PM7_Global_Hardness_ev	3.9845
PM7_Global_Softness_ev	0.25097251850922325
PM7_Chemical_Potential_ev	-4.7915
PM7_Electronigativity_ev	4.7915
PM7_Back_Donation_Energy_ev	-0.996125
PM7_Electrophilicity_ev	2.8809728008533066
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-morpholino-pent-2-enenitrile
SMILES	C(#N)C(=CC(C)(C)N1CCOCC1)C(=O)N2CCCC(C2)n3c4c(c(n3)c5ccc(cc5F)Oc6ccccc6)c(ncn4)N
Canonical_SMILES	N#C/C(=CC(N1CCOCC1)(C)C)/C(=O)N1CCC[C@H](C1)n1nc(c2c1ncnc2N)c1ccc(cc1F)Oc1ccccc1
InChI	1/C33H35FN8O3/c1-33(2,41-13-15-44-16-14-41)18-22(19-35)32(43)40-12-6-7-23(20-40)42-31-28(30(36)37-21-38-31)29(39-42)26-11-10-25(17-27(26)34)45-24-8-4-3-5-9-24/h3-5,8-11,17-18,21,23H,6-7,12-16,20H2,1-2H3,(H2,36,37,38)/f/h36H2
InChI_3D	1S/C33H35FN8O3/c1-33(2,41-13-15-44-16-14-41)18-22(19-35)32(43)40-12-6-7-23(20-40)42-31-28(30(36)37-21-38-31)29(39-42)26-11-10-25(17-27(26)34)45-24-8-4-3-5-9-24/h3-5,8-11,17-18,21,23H,6-7,12-16,20H2,1-2H3,(H2,36,37,38)/b22-18+/t23-/m1/s1
AuxInfo	1/1/N:31,32,2,3,4,22,23,6,7,8,5,24,25,26,28,29,9,19,1,27,10,20,30,13,14,12,15,11,16,18,17,21,33,45,34,41,36,35,37,39,40,38,42,43,44/E:(1,2)(4,5)(8,9)(13,14)(15,16)/F:m/E:m/rA:80cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNNNOOOFHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d2;s2;;s3;d4;d5;;;;s5;d6s7;s8d9;s9d12;s11s12;d11;s11;;s1w19;s20;;s22;s22;;;;s25;s26;s23s27;;;s19s31s32;t1;d10s17;s10d18;d16;s17s30s37;s21s24s27;s25s26s33;s18;d21;s28s29;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;s28;s29;s29;s30;s31;s31;s31;s32;s32;s32;s41;s41;/rC:5.8045,-4.6097,0;.7543,7.1131,0;.4467,6.1615,0;1.7309,7.3281,0;1.6919,2.2125,0;1.1225,5.4175,0;2.4068,6.584,0;2.0009,3.1636,0;3.6526,2.6321,0;-.868,-1.5137,0;.868,-.5079,0;2.3666,1.4674,0;2.106,5.6249,0;2.9778,3.3772,0;3.3504,1.6735,0;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;7.7075,.0725,0;5.9736,.1348,0;3.2545,-3.0197,0;7.7436,1.077,0;6.0097,1.1393,0;2.3665,-3.4907,0;7.7591,-2.1783,0;5.7604,-2.1065,0;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;0,1,0;5.0289,-2.0802,0;6.8948,1.6156,0;3.2827,4.3296,0;4.0217,.9323,0;.4181,7.4832,0;-.0421,6.0562,0;1.8827,7.8045,0;1.2029,2.1078,0;.9687,4.9417,0;2.8951,6.6916,0;1.6652,3.5342,0;4.1411,2.739,0;-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;7.8606,-.4035,0;8.2027,.1411,0;5.4845,.2388,0;5.7867,-.329,0;3.588,-2.6471,0;2.9463,-2.626,0;8.2323,.9716,0;7.9331,1.5397,0;5.8538,1.6144,0;5.5146,1.0693,0;1.8714,-3.5607,0;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;-.433,1.25,0;.433,1.25,0;
Duplicates	CHEMBL5191633_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191500-0005191749/CHEMBL5191633_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191500-0005191749/CHEMBL5191633_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191500-0005191749/CHEMBL5191633_p0.sdf