CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5195816_p7 (2538550)

Formula C₃₆H₄₃FN₉O₂

MW 652.79

InChIKey ZKIWYNDTGRBYQF-CPAUUURRNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 91

Number_Heavy_Atoms 48

Number_Rings 6

Number_Bonds 96

Rotat_Bonds 8

Unbranched_Chain 2

Chiral_Centers 3

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 4.87

logP 6.03248

PSA 130.63

MR 196.106

ABS 0.17

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 176.30735

PM7_Total_Energy_ev -7725.68404

PM7_Electronic_Energy_ev -86062.00935

PM7_Dipole_Debye 29.82461

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.504

PM7_LUMO_Energy_ev -3.423

PM7_COSMO_Area_square_ang 627.96

PM7_COSMO_Volue_cubic_ang 803.06

PM7_Electron_Affinity_ev 3.423

PM7_Ionization_Energy_ev 10.504

PM7_Energy_Gap_ev 7.081

PM7_Global_Hardness_ev 3.5405

PM7_Global_Softness_ev 0.2824459822059031

PM7_Chemical_Potential_ev -6.9635

PM7_Electronigativity_ev 6.9635

PM7_Back_Donation_Energy_ev -0.885125

PM7_Electrophilicity_ev 6.847949759920915

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-4-ium-1-yl]pent-2-enenitrile

SMILES C(#N)C(=CC(C)(C)N1CC([NH+](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@H+]([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)/p+1/fC36H43FN9O2/h43H,39H2/q+1

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)/p+1/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:91cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNNN+NOOFHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;s44;/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;1.3712,-3.6315,0;-1.7733,-9.1057,0;-3.3823,-8.4573,0;2.3665,-3.4907,0;-2.1489,-10.0379,0;-3.758,-9.3896,0;-.4361,-10.3969,0;-4.9328,-10.6866,0;-2.6653,-6.323,0;-.8102,-7.0705,0;-2.5976,-11.8473,0;-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;-3.1431,-10.1845,0;0,1,0;-.6165,-3.9142,0;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;.8825,-3.5261,0;1.3892,-3.1318,0;-1.4397,-8.7332,0;-1.3487,-9.3699,0;-3.8714,-8.3533,0;-3.3644,-7.9576,0;2.8082,-3.2564,0;-2.164,-10.5377,0;-4.1818,-9.1242,0;-.3336,-9.9075,0;-.5387,-10.8863,0;.0532,-10.4995,0;-4.5622,-11.0223,0;-5.3034,-10.351,0;-5.2684,-11.0572,0;-2.4784,-5.8593,0;-2.8522,-6.7868,0;-3.129,-6.1361,0;-.9971,-7.5343,0;-.6233,-6.6068,0;-.3465,-7.2574,0;-2.1225,-11.6914,0;-3.0727,-12.0031,0;-2.4418,-12.3224,0;-.433,1.25,0;.433,1.25,0;-3.5848,-10.4188,0;

Duplicates CHEMBL5195816_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195750-0005195999/CHEMBL5195816_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195750-0005195999/CHEMBL5195816_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195750-0005195999/CHEMBL5195816_p7.sdf

Formula	C₃₆H₄₃FN₉O₂
MW	652.79
InChIKey	ZKIWYNDTGRBYQF-CPAUUURRNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	91
Number_Heavy_Atoms	48
Number_Rings	6
Number_Bonds	96
Rotat_Bonds	8
Unbranched_Chain	2
Chiral_Centers	3
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	4.87
logP	6.03248
PSA	130.63
MR	196.106
ABS	0.17
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	176.30735
PM7_Total_Energy_ev	-7725.68404
PM7_Electronic_Energy_ev	-86062.00935
PM7_Dipole_Debye	29.82461
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.504
PM7_LUMO_Energy_ev	-3.423
PM7_COSMO_Area_square_ang	627.96
PM7_COSMO_Volue_cubic_ang	803.06
PM7_Electron_Affinity_ev	3.423
PM7_Ionization_Energy_ev	10.504
PM7_Energy_Gap_ev	7.081
PM7_Global_Hardness_ev	3.5405
PM7_Global_Softness_ev	0.2824459822059031
PM7_Chemical_Potential_ev	-6.9635
PM7_Electronigativity_ev	6.9635
PM7_Back_Donation_Energy_ev	-0.885125
PM7_Electrophilicity_ev	6.847949759920915
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-4-ium-1-yl]pent-2-enenitrile
SMILES	C(#N)C(=CC(C)(C)N1CC([NH+](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@H+]([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)/p+1/fC36H43FN9O2/h43H,39H2/q+1
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)/p+1/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:91cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNNN+NOOFHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;s44;/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;1.3712,-3.6315,0;-1.7733,-9.1057,0;-3.3823,-8.4573,0;2.3665,-3.4907,0;-2.1489,-10.0379,0;-3.758,-9.3896,0;-.4361,-10.3969,0;-4.9328,-10.6866,0;-2.6653,-6.323,0;-.8102,-7.0705,0;-2.5976,-11.8473,0;-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;-3.1431,-10.1845,0;0,1,0;-.6165,-3.9142,0;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;.8825,-3.5261,0;1.3892,-3.1318,0;-1.4397,-8.7332,0;-1.3487,-9.3699,0;-3.8714,-8.3533,0;-3.3644,-7.9576,0;2.8082,-3.2564,0;-2.164,-10.5377,0;-4.1818,-9.1242,0;-.3336,-9.9075,0;-.5387,-10.8863,0;.0532,-10.4995,0;-4.5622,-11.0223,0;-5.3034,-10.351,0;-5.2684,-11.0572,0;-2.4784,-5.8593,0;-2.8522,-6.7868,0;-3.129,-6.1361,0;-.9971,-7.5343,0;-.6233,-6.6068,0;-.3465,-7.2574,0;-2.1225,-11.6914,0;-3.0727,-12.0031,0;-2.4418,-12.3224,0;-.433,1.25,0;.433,1.25,0;-3.5848,-10.4188,0;
Duplicates	CHEMBL5195816_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195750-0005195999/CHEMBL5195816_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195750-0005195999/CHEMBL5195816_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195750-0005195999/CHEMBL5195816_p7.sdf