CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5194718 (2537352)

Formula C₂₂H₂₂BrFN₈OS

MW 545.43

InChIKey GWONKIZDBRZSMH-JJFURXLTNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 56

Number_Heavy_Atoms 34

Number_Rings 5

Number_Bonds 60

Rotat_Bonds 6

Unbranched_Chain 2

Chiral_Centers 2

ONatoms 9

HB_Donor 2

HB_Acceptor 6

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 6

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 9

Lipinski_Violations 1

XLogP3 0

XLogP 4.91

logP 4.7246

PSA 138.75

MR 131.769

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 78.13075

PM7_Total_Energy_ev -5646.53937

PM7_Electronic_Energy_ev -50585.77465

PM7_Dipole_Debye 13.05971

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.741

PM7_LUMO_Energy_ev -1.351

PM7_COSMO_Area_square_ang 464.93

PM7_COSMO_Volue_cubic_ang 559.13

PM7_Electron_Affinity_ev 1.351

PM7_Ionization_Energy_ev 8.741

PM7_Energy_Gap_ev 7.39

PM7_Global_Hardness_ev 3.695

PM7_Global_Softness_ev 0.2706359945872801

PM7_Chemical_Potential_ev -5.046

PM7_Electronigativity_ev 5.046

PM7_Back_Donation_Energy_ev -0.92375

PM7_Electrophilicity_ev 3.445482543978349

OPENEYE_Name (1~{R},3~{R})-3-[[3-bromo-1-[2-fluoro-4-(5-methyl-1,3,4-thiadiazol-2-yl)phenyl]pyrazolo[3,4-d]pyrimidin-6-yl]amino]-~{N},1-dimethyl-cyclopentanecarboxamide

SMILES c1cc(c(cc1c2nnc(s2)C)F)n3c4c(cnc(n4)NC5CCC(C5)(C(=O)NC)C)c(n3)Br

Canonical_SMILES CNC(=O)[C@]1(C)CC[C@H](C1)Nc1ncc2c(n1)n(nc2Br)c1ccc(cc1F)c1nnc(s1)C

InChI 1/C22H22BrFN8OS/c1-11-29-30-19(34-11)12-4-5-16(15(24)8-12)32-18-14(17(23)31-32)10-26-21(28-18)27-13-6-7-22(2,9-13)20(33)25-3/h4-5,8,10,13H,6-7,9H2,1-3H3,(H,25,33)(H,26,27,28)/f/h25,27H

InChI_3D 1S/C22H22BrFN8OS/c1-11-29-30-19(34-11)12-4-5-16(15(24)8-12)32-18-14(17(23)31-32)10-26-21(28-18)27-13-6-7-22(2,9-13)20(33)25-3/h4-5,8,10,13H,6-7,9H2,1-3H3,(H,25,33)(H,26,27,28)/t13-,22-/m1/s1

AuxInfo 1/1/N:20,21,22,1,2,15,16,3,17,4,12,6,18,5,8,7,10,9,11,14,13,19,34,32,30,23,29,24,27,26,25,28,31,33/F:m/rA:56cCCCCCCCCCCCCCCCCCCCCCCNNNNNNNNOFSBrHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;d4;s1d3;s2;s3d7;s5;s5;s6;;;;;s15;;s15s17;s14s16s17;s12;s19;;s4d13;d9s13;d10;d11;d12s26;s7s9s25;s13s18;s14s22;d14;s8;s11s12;s10;s1;s2;s3;s4;s15;s15;s16;s16;s17;s17;s18;s20;s20;s20;s21;s21;s21;s22;s22;s22;s29;s30;/rC:1.7689,-4.4735,0;1.4599,-3.5224,0;3.4206,-3.9422,0;;.868,-.5079,0;2.7458,-4.6872,0;2.1348,-2.7774,0;3.1186,-2.9835,0;.868,-1.515,0;1.8258,-.1969,0;3.0506,-5.6396,0;3.0456,-7.2594,0;-.868,-1.5137,0;-4.1576,-5.9957,0;-1.5225,-4.7446,0;-2.3885,-5.2474,0;-2.73,-3.662,0;-1.7309,-3.7649,0;-3.1315,-4.5781,0;2.7341,-8.2096,0;-4.6504,-3.7089,0;-5.7387,-6.703,0;-.868,-.5079,0;0,-2.0116,0;2.4178,-1.0115,0;4.0014,-5.9543,0;3.9984,-6.9558,0;1.8258,-1.8263,0;-1.7333,-2.0149,0;-5.1523,-5.8929,0;-3.7493,-6.9085,0;3.7899,-2.2424,0;2.4573,-6.4503,0;2.1349,.7541,0;1.4332,-4.844,0;.971,-3.4176,0;3.9091,-4.049,0;0,.5,0;-1.0471,-4.5897,0;-1.3184,-5.2011,0;-2.094,-5.6515,0;-2.7599,-5.5822,0;-3.2063,-3.5096,0;-2.6277,-3.1725,0;-1.2336,-3.7123,0;3.2092,-8.3654,0;2.259,-8.0539,0;2.5784,-8.6847,0;-4.402,-3.2749,0;-4.8987,-4.1428,0;-5.0844,-3.4605,0;-6.1437,-6.4098,0;-5.3336,-6.9962,0;-6.0319,-7.108,0;-2.1667,-1.7655,0;-5.3565,-5.4365,0;

Duplicates CHEMBL5194718

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194500-0005194749/CHEMBL5194718.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194500-0005194749/CHEMBL5194718.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194500-0005194749/CHEMBL5194718.sdf

Formula	C₂₂H₂₂BrFN₈OS
MW	545.43
InChIKey	GWONKIZDBRZSMH-JJFURXLTNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	56
Number_Heavy_Atoms	34
Number_Rings	5
Number_Bonds	60
Rotat_Bonds	6
Unbranched_Chain	2
Chiral_Centers	2
ONatoms	9
HB_Donor	2
HB_Acceptor	6
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	6
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	9
Lipinski_Violations	1
XLogP3	0
XLogP	4.91
logP	4.7246
PSA	138.75
MR	131.769
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	78.13075
PM7_Total_Energy_ev	-5646.53937
PM7_Electronic_Energy_ev	-50585.77465
PM7_Dipole_Debye	13.05971
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.741
PM7_LUMO_Energy_ev	-1.351
PM7_COSMO_Area_square_ang	464.93
PM7_COSMO_Volue_cubic_ang	559.13
PM7_Electron_Affinity_ev	1.351
PM7_Ionization_Energy_ev	8.741
PM7_Energy_Gap_ev	7.39
PM7_Global_Hardness_ev	3.695
PM7_Global_Softness_ev	0.2706359945872801
PM7_Chemical_Potential_ev	-5.046
PM7_Electronigativity_ev	5.046
PM7_Back_Donation_Energy_ev	-0.92375
PM7_Electrophilicity_ev	3.445482543978349
OPENEYE_Name	(1~{R},3~{R})-3-[[3-bromo-1-[2-fluoro-4-(5-methyl-1,3,4-thiadiazol-2-yl)phenyl]pyrazolo[3,4-d]pyrimidin-6-yl]amino]-~{N},1-dimethyl-cyclopentanecarboxamide
SMILES	c1cc(c(cc1c2nnc(s2)C)F)n3c4c(cnc(n4)NC5CCC(C5)(C(=O)NC)C)c(n3)Br
Canonical_SMILES	CNC(=O)[C@]1(C)CC[C@H](C1)Nc1ncc2c(n1)n(nc2Br)c1ccc(cc1F)c1nnc(s1)C
InChI	1/C22H22BrFN8OS/c1-11-29-30-19(34-11)12-4-5-16(15(24)8-12)32-18-14(17(23)31-32)10-26-21(28-18)27-13-6-7-22(2,9-13)20(33)25-3/h4-5,8,10,13H,6-7,9H2,1-3H3,(H,25,33)(H,26,27,28)/f/h25,27H
InChI_3D	1S/C22H22BrFN8OS/c1-11-29-30-19(34-11)12-4-5-16(15(24)8-12)32-18-14(17(23)31-32)10-26-21(28-18)27-13-6-7-22(2,9-13)20(33)25-3/h4-5,8,10,13H,6-7,9H2,1-3H3,(H,25,33)(H,26,27,28)/t13-,22-/m1/s1
AuxInfo	1/1/N:20,21,22,1,2,15,16,3,17,4,12,6,18,5,8,7,10,9,11,14,13,19,34,32,30,23,29,24,27,26,25,28,31,33/F:m/rA:56cCCCCCCCCCCCCCCCCCCCCCCNNNNNNNNOFSBrHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;d4;s1d3;s2;s3d7;s5;s5;s6;;;;;s15;;s15s17;s14s16s17;s12;s19;;s4d13;d9s13;d10;d11;d12s26;s7s9s25;s13s18;s14s22;d14;s8;s11s12;s10;s1;s2;s3;s4;s15;s15;s16;s16;s17;s17;s18;s20;s20;s20;s21;s21;s21;s22;s22;s22;s29;s30;/rC:1.7689,-4.4735,0;1.4599,-3.5224,0;3.4206,-3.9422,0;;.868,-.5079,0;2.7458,-4.6872,0;2.1348,-2.7774,0;3.1186,-2.9835,0;.868,-1.515,0;1.8258,-.1969,0;3.0506,-5.6396,0;3.0456,-7.2594,0;-.868,-1.5137,0;-4.1576,-5.9957,0;-1.5225,-4.7446,0;-2.3885,-5.2474,0;-2.73,-3.662,0;-1.7309,-3.7649,0;-3.1315,-4.5781,0;2.7341,-8.2096,0;-4.6504,-3.7089,0;-5.7387,-6.703,0;-.868,-.5079,0;0,-2.0116,0;2.4178,-1.0115,0;4.0014,-5.9543,0;3.9984,-6.9558,0;1.8258,-1.8263,0;-1.7333,-2.0149,0;-5.1523,-5.8929,0;-3.7493,-6.9085,0;3.7899,-2.2424,0;2.4573,-6.4503,0;2.1349,.7541,0;1.4332,-4.844,0;.971,-3.4176,0;3.9091,-4.049,0;0,.5,0;-1.0471,-4.5897,0;-1.3184,-5.2011,0;-2.094,-5.6515,0;-2.7599,-5.5822,0;-3.2063,-3.5096,0;-2.6277,-3.1725,0;-1.2336,-3.7123,0;3.2092,-8.3654,0;2.259,-8.0539,0;2.5784,-8.6847,0;-4.402,-3.2749,0;-4.8987,-4.1428,0;-5.0844,-3.4605,0;-6.1437,-6.4098,0;-5.3336,-6.9962,0;-6.0319,-7.108,0;-2.1667,-1.7655,0;-5.3565,-5.4365,0;
Duplicates	CHEMBL5194718
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194500-0005194749/CHEMBL5194718.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194500-0005194749/CHEMBL5194718.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194500-0005194749/CHEMBL5194718.sdf