CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5189379_p0 (2531443)

Formula C₃₄H₃₈FN₉O₂

MW 623.73

InChIKey NNGVMERLTTVLQP-GMXJMYKDNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 84

Number_Heavy_Atoms 46

Number_Rings 6

Number_Bonds 89

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 3.8

logP 5.04128

PSA 129.43

MR 185.529

ABS 0.17

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 57.6653

PM7_Total_Energy_ev -7418.07582

PM7_Electronic_Energy_ev -79962.41588

PM7_Dipole_Debye 9.57915

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.57

PM7_LUMO_Energy_ev -0.931

PM7_COSMO_Area_square_ang 596.27

PM7_COSMO_Volue_cubic_ang 750.45

PM7_Electron_Affinity_ev 0.931

PM7_Ionization_Energy_ev 8.57

PM7_Energy_Gap_ev 7.639

PM7_Global_Hardness_ev 3.8195

PM7_Global_Softness_ev 0.26181437360911114

PM7_Chemical_Potential_ev -4.7505

PM7_Electronigativity_ev 4.7505

PM7_Back_Donation_Energy_ev -0.954875

PM7_Electrophilicity_ev 2.954215244141903

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-(4-methylpiperazin-1-yl)pent-2-enenitrile

SMILES C(#N)C(=CC(C)(C)N1CCN(CC1)C)C(=O)N2CCCC(C2)n3c4c(c(n3)c5ccc(cc5F)Oc6ccccc6)c(ncn4)N

Canonical_SMILES N#C/C(=CC(N1CCN(CC1)C)(C)C)/C(=O)N1CCC[C@H](C1)n1nc(c2c1ncnc2N)c1ccc(cc1F)Oc1ccccc1

InChI 1/C34H38FN9O2/c1-34(2,43-16-14-41(3)15-17-43)19-23(20-36)33(45)42-13-7-8-24(21-42)44-32-29(31(37)38-22-39-32)30(40-44)27-12-11-26(18-28(27)35)46-25-9-5-4-6-10-25/h4-6,9-12,18-19,22,24H,7-8,13-17,21H2,1-3H3,(H2,37,38,39)/f/h37H2

InChI_3D 1S/C34H38FN9O2/c1-34(2,43-16-14-41(3)15-17-43)19-23(20-36)33(45)42-13-7-8-24(21-42)44-32-29(31(37)38-22-39-32)30(40-44)27-12-11-26(18-28(27)35)46-25-9-5-4-6-10-25/h4-6,9-12,18-19,22,24H,7-8,13-17,21H2,1-3H3,(H2,37,38,39)/b23-19+/t24-/m1/s1

AuxInfo 1/1/N:31,32,33,2,3,4,22,23,6,7,8,5,24,25,26,27,28,9,19,1,29,10,20,30,13,14,12,15,11,16,18,17,21,34,46,35,43,37,36,38,41,40,42,39,44,45/E:(1,2)(5,6)(9,10)(14,15)(16,17)/F:m/E:m/rA:84cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNNNNOOFHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d2;s2;;s3;d4;d5;;;;s5;d6s7;s8d9;s9d12;s11s12;d11;s11;;s1w19;s20;;s22;s22;;;s25;s26;;s23s29;;;;s19s31s32;t1;d10s17;s10d18;d16;s17s30s38;s21s24s29;s25s26s33;s27s28s34;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;s28;s29;s29;s30;s31;s31;s31;s32;s32;s32;s33;s33;s33;s43;s43;/rC:7.3864,-2.7903,0;.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;;6.4671,-4.2583,0;6.503,-3.2589,0;5.6555,-2.7281,0;3.1795,-5.0234,0;2.3335,-4.4902,0;4.0675,-4.5524,0;9.6193,-7.2559,0;10.5401,-5.7856,0;8.7675,-6.7224,0;9.6883,-5.2522,0;3.2545,-3.0197,0;2.3665,-3.4907,0;7.8454,-3.9415,0;6.7838,-5.6366,0;11.3489,-7.3157,0;7.3146,-4.789,0;8.2699,-2.3218,0;0,-2.0116,0;-.868,-.5079,0;2.4178,-1.0115,0;1.8258,-1.8263,0;4.1095,-3.5481,0;10.5014,-6.7849,0;8.7978,-5.7179,0;0,1,0;5.6914,-1.7288,0;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;6.0254,-4.4926,0;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;9.9275,-7.6497,0;9.2847,-7.6274,0;10.7283,-5.3224,0;11.0289,-5.891,0;8.5806,-7.1862,0;8.2781,-6.6198,0;9.3824,-4.8567,0;10.0239,-4.8816,0;3.588,-2.6471,0;2.9463,-2.626,0;1.8714,-3.5607,0;7.4216,-3.6761,0;8.2692,-4.2069,0;8.1108,-3.5178,0;7.2076,-5.9019,0;6.3601,-5.3712,0;6.5184,-6.0603,0;11.6143,-6.8919,0;11.0835,-7.7394,0;11.7727,-7.5811,0;-.433,1.25,0;.433,1.25,0;

Duplicates CHEMBL5189379_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189250-0005189499/CHEMBL5189379_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189250-0005189499/CHEMBL5189379_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189250-0005189499/CHEMBL5189379_p0.sdf

Formula	C₃₄H₃₈FN₉O₂
MW	623.73
InChIKey	NNGVMERLTTVLQP-GMXJMYKDNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	84
Number_Heavy_Atoms	46
Number_Rings	6
Number_Bonds	89
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	3.8
logP	5.04128
PSA	129.43
MR	185.529
ABS	0.17
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	57.6653
PM7_Total_Energy_ev	-7418.07582
PM7_Electronic_Energy_ev	-79962.41588
PM7_Dipole_Debye	9.57915
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.57
PM7_LUMO_Energy_ev	-0.931
PM7_COSMO_Area_square_ang	596.27
PM7_COSMO_Volue_cubic_ang	750.45
PM7_Electron_Affinity_ev	0.931
PM7_Ionization_Energy_ev	8.57
PM7_Energy_Gap_ev	7.639
PM7_Global_Hardness_ev	3.8195
PM7_Global_Softness_ev	0.26181437360911114
PM7_Chemical_Potential_ev	-4.7505
PM7_Electronigativity_ev	4.7505
PM7_Back_Donation_Energy_ev	-0.954875
PM7_Electrophilicity_ev	2.954215244141903
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-(4-methylpiperazin-1-yl)pent-2-enenitrile
SMILES	C(#N)C(=CC(C)(C)N1CCN(CC1)C)C(=O)N2CCCC(C2)n3c4c(c(n3)c5ccc(cc5F)Oc6ccccc6)c(ncn4)N
Canonical_SMILES	N#C/C(=CC(N1CCN(CC1)C)(C)C)/C(=O)N1CCC[C@H](C1)n1nc(c2c1ncnc2N)c1ccc(cc1F)Oc1ccccc1
InChI	1/C34H38FN9O2/c1-34(2,43-16-14-41(3)15-17-43)19-23(20-36)33(45)42-13-7-8-24(21-42)44-32-29(31(37)38-22-39-32)30(40-44)27-12-11-26(18-28(27)35)46-25-9-5-4-6-10-25/h4-6,9-12,18-19,22,24H,7-8,13-17,21H2,1-3H3,(H2,37,38,39)/f/h37H2
InChI_3D	1S/C34H38FN9O2/c1-34(2,43-16-14-41(3)15-17-43)19-23(20-36)33(45)42-13-7-8-24(21-42)44-32-29(31(37)38-22-39-32)30(40-44)27-12-11-26(18-28(27)35)46-25-9-5-4-6-10-25/h4-6,9-12,18-19,22,24H,7-8,13-17,21H2,1-3H3,(H2,37,38,39)/b23-19+/t24-/m1/s1
AuxInfo	1/1/N:31,32,33,2,3,4,22,23,6,7,8,5,24,25,26,27,28,9,19,1,29,10,20,30,13,14,12,15,11,16,18,17,21,34,46,35,43,37,36,38,41,40,42,39,44,45/E:(1,2)(5,6)(9,10)(14,15)(16,17)/F:m/E:m/rA:84cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNNNNOOFHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d2;s2;;s3;d4;d5;;;;s5;d6s7;s8d9;s9d12;s11s12;d11;s11;;s1w19;s20;;s22;s22;;;s25;s26;;s23s29;;;;s19s31s32;t1;d10s17;s10d18;d16;s17s30s38;s21s24s29;s25s26s33;s27s28s34;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;s28;s29;s29;s30;s31;s31;s31;s32;s32;s32;s33;s33;s33;s43;s43;/rC:7.3864,-2.7903,0;.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;;6.4671,-4.2583,0;6.503,-3.2589,0;5.6555,-2.7281,0;3.1795,-5.0234,0;2.3335,-4.4902,0;4.0675,-4.5524,0;9.6193,-7.2559,0;10.5401,-5.7856,0;8.7675,-6.7224,0;9.6883,-5.2522,0;3.2545,-3.0197,0;2.3665,-3.4907,0;7.8454,-3.9415,0;6.7838,-5.6366,0;11.3489,-7.3157,0;7.3146,-4.789,0;8.2699,-2.3218,0;0,-2.0116,0;-.868,-.5079,0;2.4178,-1.0115,0;1.8258,-1.8263,0;4.1095,-3.5481,0;10.5014,-6.7849,0;8.7978,-5.7179,0;0,1,0;5.6914,-1.7288,0;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;6.0254,-4.4926,0;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;9.9275,-7.6497,0;9.2847,-7.6274,0;10.7283,-5.3224,0;11.0289,-5.891,0;8.5806,-7.1862,0;8.2781,-6.6198,0;9.3824,-4.8567,0;10.0239,-4.8816,0;3.588,-2.6471,0;2.9463,-2.626,0;1.8714,-3.5607,0;7.4216,-3.6761,0;8.2692,-4.2069,0;8.1108,-3.5178,0;7.2076,-5.9019,0;6.3601,-5.3712,0;6.5184,-6.0603,0;11.6143,-6.8919,0;11.0835,-7.7394,0;11.7727,-7.5811,0;-.433,1.25,0;.433,1.25,0;
Duplicates	CHEMBL5189379_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189250-0005189499/CHEMBL5189379_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189250-0005189499/CHEMBL5189379_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189250-0005189499/CHEMBL5189379_p0.sdf