CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5191633_p7 (2533973)

Formula C₃₃H₃₆FN₈O₃

MW 611.7

InChIKey KYLMVBZZOSOHLD-KLJIZYGTNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 81

Number_Heavy_Atoms 45

Number_Rings 6

Number_Bonds 86

Rotat_Bonds 8

Unbranched_Chain 2

Chiral_Centers 1

ONatoms 11

HB_Donor 2

HB_Acceptor 5

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 6

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 11

Lipinski_Violations 2

XLogP3 0

XLogP 3.54

logP 5.40238

PSA 136.62

MR 175.959

ABS 0.17

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 155.106

PM7_Total_Energy_ev -7370.93721

PM7_Electronic_Energy_ev -81828.4733

PM7_Dipole_Debye 13.82061

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.173

PM7_LUMO_Energy_ev -4.276

PM7_COSMO_Area_square_ang 548.94

PM7_COSMO_Volue_cubic_ang 730.74

PM7_Electron_Affinity_ev 4.276

PM7_Ionization_Energy_ev 11.173

PM7_Energy_Gap_ev 6.897

PM7_Global_Hardness_ev 3.4485

PM7_Global_Softness_ev 0.2899811512251704

PM7_Chemical_Potential_ev -7.7245

PM7_Electronigativity_ev 7.7245

PM7_Back_Donation_Energy_ev -0.862125

PM7_Electrophilicity_ev 8.651283202841816

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-morpholin-4-ium-4-yl-pent-2-enenitrile

SMILES C(#N)C(=CC(C)(C)[NH+]1CCOCC1)C(=O)N2CCCC(C2)n3c4c(c(n3)c5ccc(cc5F)Oc6ccccc6)c(ncn4)N

Canonical_SMILES N#C/C(=CC([NH+]1CCOCC1)(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)/p+1/fC33H36FN8O3/h41H,36H2/q+1

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)/p+1/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:81cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNN+NOOOFHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;s40;/rC:.2425,-6.4166,0;.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;;-1.364,-5.7692,0;-.3739,-5.6292,0;-.0001,-4.7016,0;2.6095,-5.2086,0;2.9806,-4.2799,0;1.6143,-5.3494,0;-2.4219,-9.3195,0;-3.2394,-7.7892,0;1.3712,-3.6315,0;-3.3086,-9.7931,0;-4.126,-8.2627,0;2.3665,-3.4907,0;-.8102,-7.0705,0;-2.6653,-6.323,0;-1.7377,-6.6968,0;.8589,-7.2041,0;0,-2.0116,0;-.868,-.5079,0;2.4178,-1.0115,0;1.8258,-1.8263,0;.99,-4.5616,0;-2.3918,-8.32,0;0,1,0;-.6165,-3.9142,0;-4.1651,-9.2671,0;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;-1.6722,-5.3755,0;3.0989,-5.3111,0;2.593,-5.7083,0;3.3152,-3.9084,0;3.4051,-4.5441,0;1.7701,-5.8245,0;1.1739,-5.5863,0;-1.9271,-9.2481,0;-2.2661,-9.7946,0;-3.5475,-7.3954,0;-2.9048,-7.4176,0;.8825,-3.5261,0;1.3892,-3.1318,0;-2.9992,-10.1859,0;-3.641,-10.1666,0;-4.6213,-8.3313,0;-4.2805,-7.7872,0;2.8082,-3.2564,0;-.6233,-6.6068,0;-.9971,-7.5343,0;-.3465,-7.2574,0;-2.8522,-6.7868,0;-2.4784,-5.8593,0;-3.129,-6.1361,0;-.433,1.25,0;.433,1.25,0;-1.9024,-8.4225,0;

Duplicates CHEMBL5191633_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191500-0005191749/CHEMBL5191633_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191500-0005191749/CHEMBL5191633_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191500-0005191749/CHEMBL5191633_p7.sdf

Formula	C₃₃H₃₆FN₈O₃
MW	611.7
InChIKey	KYLMVBZZOSOHLD-KLJIZYGTNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	81
Number_Heavy_Atoms	45
Number_Rings	6
Number_Bonds	86
Rotat_Bonds	8
Unbranched_Chain	2
Chiral_Centers	1
ONatoms	11
HB_Donor	2
HB_Acceptor	5
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	6
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	11
Lipinski_Violations	2
XLogP3	0
XLogP	3.54
logP	5.40238
PSA	136.62
MR	175.959
ABS	0.17
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	155.106
PM7_Total_Energy_ev	-7370.93721
PM7_Electronic_Energy_ev	-81828.4733
PM7_Dipole_Debye	13.82061
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.173
PM7_LUMO_Energy_ev	-4.276
PM7_COSMO_Area_square_ang	548.94
PM7_COSMO_Volue_cubic_ang	730.74
PM7_Electron_Affinity_ev	4.276
PM7_Ionization_Energy_ev	11.173
PM7_Energy_Gap_ev	6.897
PM7_Global_Hardness_ev	3.4485
PM7_Global_Softness_ev	0.2899811512251704
PM7_Chemical_Potential_ev	-7.7245
PM7_Electronigativity_ev	7.7245
PM7_Back_Donation_Energy_ev	-0.862125
PM7_Electrophilicity_ev	8.651283202841816
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-morpholin-4-ium-4-yl-pent-2-enenitrile
SMILES	C(#N)C(=CC(C)(C)[NH+]1CCOCC1)C(=O)N2CCCC(C2)n3c4c(c(n3)c5ccc(cc5F)Oc6ccccc6)c(ncn4)N
Canonical_SMILES	N#C/C(=CC([NH+]1CCOCC1)(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)/p+1/fC33H36FN8O3/h41H,36H2/q+1
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)/p+1/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:81cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNN+NOOOFHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;s40;/rC:.2425,-6.4166,0;.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;;-1.364,-5.7692,0;-.3739,-5.6292,0;-.0001,-4.7016,0;2.6095,-5.2086,0;2.9806,-4.2799,0;1.6143,-5.3494,0;-2.4219,-9.3195,0;-3.2394,-7.7892,0;1.3712,-3.6315,0;-3.3086,-9.7931,0;-4.126,-8.2627,0;2.3665,-3.4907,0;-.8102,-7.0705,0;-2.6653,-6.323,0;-1.7377,-6.6968,0;.8589,-7.2041,0;0,-2.0116,0;-.868,-.5079,0;2.4178,-1.0115,0;1.8258,-1.8263,0;.99,-4.5616,0;-2.3918,-8.32,0;0,1,0;-.6165,-3.9142,0;-4.1651,-9.2671,0;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;-1.6722,-5.3755,0;3.0989,-5.3111,0;2.593,-5.7083,0;3.3152,-3.9084,0;3.4051,-4.5441,0;1.7701,-5.8245,0;1.1739,-5.5863,0;-1.9271,-9.2481,0;-2.2661,-9.7946,0;-3.5475,-7.3954,0;-2.9048,-7.4176,0;.8825,-3.5261,0;1.3892,-3.1318,0;-2.9992,-10.1859,0;-3.641,-10.1666,0;-4.6213,-8.3313,0;-4.2805,-7.7872,0;2.8082,-3.2564,0;-.6233,-6.6068,0;-.9971,-7.5343,0;-.3465,-7.2574,0;-2.8522,-6.7868,0;-2.4784,-5.8593,0;-3.129,-6.1361,0;-.433,1.25,0;.433,1.25,0;-1.9024,-8.4225,0;
Duplicates	CHEMBL5191633_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191500-0005191749/CHEMBL5191633_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191500-0005191749/CHEMBL5191633_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191500-0005191749/CHEMBL5191633_p7.sdf