CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5195519_p0 (2538249)

Formula C₂₂H₁₉BrN₈

MW 475.35

InChIKey MAEKFAHNWPAWRK-HRNBZBKQNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 50

Number_Heavy_Atoms 31

Number_Rings 6

Number_Bonds 55

Rotat_Bonds 4

Unbranched_Chain 1

Chiral_Centers 2

ONatoms 8

HB_Donor 2

HB_Acceptor 5

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 8

Lipinski_Violations 0

XLogP3 0

XLogP 3.96

logP 4.6705

PSA 97.2

MR 122.713

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 183.18912

PM7_Total_Energy_ev -4667.96915

PM7_Electronic_Energy_ev -41566.30621

PM7_Dipole_Debye 8.77376

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.64

PM7_LUMO_Energy_ev -1.072

PM7_COSMO_Area_square_ang 408.6

PM7_COSMO_Volue_cubic_ang 491.99

PM7_Electron_Affinity_ev 1.072

PM7_Ionization_Energy_ev 8.64

PM7_Energy_Gap_ev 7.568

PM7_Global_Hardness_ev 3.784

PM7_Global_Softness_ev 0.2642706131078224

PM7_Chemical_Potential_ev -4.856

PM7_Electronigativity_ev 4.856

PM7_Back_Donation_Energy_ev -0.946

PM7_Electrophilicity_ev 3.11584778012685

OPENEYE_Name 3-bromo-~{N}-[(1~{R},3~{R})-3-(1~{H}-imidazol-2-yl)cyclopentyl]-1-(6-quinolyl)pyrazolo[3,4-d]pyrimidin-6-amine

SMILES c1cc2cc(ccc2nc1)n3c4c(cnc(n4)NC5CCC(C5)c6ncc[nH]6)c(n3)Br

Canonical_SMILES Brc1nn(c2c1cnc(n2)N[C@@H]1CC[C@H](C1)c1ncc[nH]1)c1ccc2c(c1)cccn2

InChI 1/C22H19BrN8/c23-19-17-12-27-22(28-15-4-3-14(10-15)20-25-8-9-26-20)29-21(17)31(30-19)16-5-6-18-13(11-16)2-1-7-24-18/h1-2,5-9,11-12,14-15H,3-4,10H2,(H,25,26)(H,27,28,29)/f/h25,28H

InChI_3D 1S/C22H19BrN8/c23-19-17-12-27-22(28-15-4-3-14(10-15)20-25-8-9-26-20)29-21(17)31(30-19)16-5-6-18-13(11-16)2-1-7-24-18/h1-2,5-9,11-12,14-15H,3-4,10H2,(H,25,26)(H,27,28,29)/t14-,15-/m1/s1

AuxInfo 1/1/N:1,2,18,19,4,3,6,7,9,20,5,8,10,21,22,13,11,12,15,16,14,17,31,23,24,28,25,30,26,27,29/E:(8,9)(25,26)/F:1,2,18,19,4,3,6,9,7,20,5,8,10,21,22,13,11,12,15,16,14,17,31,23,28,24,25,30,26,27,29/rA:50cCCCCCCCCCCCCCCCCCCCCCCNNNNNNNNBrHHHHHHHHHHHHHHHHHHH/rB:d1;;d3;;s1;;;d7;s2s5;d8;s3d10;s4d5;s11;s11;;;;s18;;s16s18s20;s19s20;d6s12;s7d16;s8d17;d14s17;d15;s9s16;s13s14s27;s17s22;s15;s1;s2;s3;s4;s5;s6;s7;s8;s9;s18;s18;s19;s19;s20;s20;s21;s22;s28;s30;/rC:3.4805,-.0073,0;2.6039,-.5053,0;.8707,1.5185,0;0,1.0089,0;.8707,-.4993,0;3.4848,1.0014,0;5.1837,-1.1173,0;-2.2688,-2.669,0;5.9276,-1.7856,0;1.7371,0,0;-1.9539,-1.7139,0;1.7414,1.0089,0;;-.9691,-1.503,0;-2.4586,-.8425,0;4.5282,-2.6008,0;-.6069,-3.2008,0;2.8608,-4.7723,0;1.8805,-4.5676,0;2.686,-3.16,0;3.3605,-3.9043,0;1.7751,-3.5732,0;2.6125,1.5125,0;4.3184,-1.6214,0;-1.5904,-3.4114,0;-.3018,-2.2478,0;-1.786,-.093,0;5.5275,-2.7023,0;-.8653,-.5013,0;.0644,-3.942,0;-3.4532,-.7394,0;3.9121,-.2597,0;2.6011,-1.0053,0;.8707,2.0185,0;-.4338,1.2576,0;.8712,-.9993,0;3.9191,1.2491,0;5.2347,-.62,0;-2.7577,-2.7737,0;6.4163,-1.6796,0;3.3179,-4.9748,0;2.7076,-5.2483,0;1.8296,-5.065,0;1.3805,-4.5685,0;2.4335,-2.7284,0;3.0892,-2.8643,0;3.7655,-4.1974,0;1.6182,-3.0984,0;5.7798,-3.134,0;-.0887,-4.418,0;

Duplicates CHEMBL5195519_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195500-0005195749/CHEMBL5195519_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195500-0005195749/CHEMBL5195519_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195500-0005195749/CHEMBL5195519_p0.sdf

Formula	C₂₂H₁₉BrN₈
MW	475.35
InChIKey	MAEKFAHNWPAWRK-HRNBZBKQNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	50
Number_Heavy_Atoms	31
Number_Rings	6
Number_Bonds	55
Rotat_Bonds	4
Unbranched_Chain	1
Chiral_Centers	2
ONatoms	8
HB_Donor	2
HB_Acceptor	5
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	8
Lipinski_Violations	0
XLogP3	0
XLogP	3.96
logP	4.6705
PSA	97.2
MR	122.713
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	183.18912
PM7_Total_Energy_ev	-4667.96915
PM7_Electronic_Energy_ev	-41566.30621
PM7_Dipole_Debye	8.77376
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.64
PM7_LUMO_Energy_ev	-1.072
PM7_COSMO_Area_square_ang	408.6
PM7_COSMO_Volue_cubic_ang	491.99
PM7_Electron_Affinity_ev	1.072
PM7_Ionization_Energy_ev	8.64
PM7_Energy_Gap_ev	7.568
PM7_Global_Hardness_ev	3.784
PM7_Global_Softness_ev	0.2642706131078224
PM7_Chemical_Potential_ev	-4.856
PM7_Electronigativity_ev	4.856
PM7_Back_Donation_Energy_ev	-0.946
PM7_Electrophilicity_ev	3.11584778012685
OPENEYE_Name	3-bromo-~{N}-[(1~{R},3~{R})-3-(1~{H}-imidazol-2-yl)cyclopentyl]-1-(6-quinolyl)pyrazolo[3,4-d]pyrimidin-6-amine
SMILES	c1cc2cc(ccc2nc1)n3c4c(cnc(n4)NC5CCC(C5)c6ncc[nH]6)c(n3)Br
Canonical_SMILES	Brc1nn(c2c1cnc(n2)N[C@@H]1CC[C@H](C1)c1ncc[nH]1)c1ccc2c(c1)cccn2
InChI	1/C22H19BrN8/c23-19-17-12-27-22(28-15-4-3-14(10-15)20-25-8-9-26-20)29-21(17)31(30-19)16-5-6-18-13(11-16)2-1-7-24-18/h1-2,5-9,11-12,14-15H,3-4,10H2,(H,25,26)(H,27,28,29)/f/h25,28H
InChI_3D	1S/C22H19BrN8/c23-19-17-12-27-22(28-15-4-3-14(10-15)20-25-8-9-26-20)29-21(17)31(30-19)16-5-6-18-13(11-16)2-1-7-24-18/h1-2,5-9,11-12,14-15H,3-4,10H2,(H,25,26)(H,27,28,29)/t14-,15-/m1/s1
AuxInfo	1/1/N:1,2,18,19,4,3,6,7,9,20,5,8,10,21,22,13,11,12,15,16,14,17,31,23,24,28,25,30,26,27,29/E:(8,9)(25,26)/F:1,2,18,19,4,3,6,9,7,20,5,8,10,21,22,13,11,12,15,16,14,17,31,23,28,24,25,30,26,27,29/rA:50cCCCCCCCCCCCCCCCCCCCCCCNNNNNNNNBrHHHHHHHHHHHHHHHHHHH/rB:d1;;d3;;s1;;;d7;s2s5;d8;s3d10;s4d5;s11;s11;;;;s18;;s16s18s20;s19s20;d6s12;s7d16;s8d17;d14s17;d15;s9s16;s13s14s27;s17s22;s15;s1;s2;s3;s4;s5;s6;s7;s8;s9;s18;s18;s19;s19;s20;s20;s21;s22;s28;s30;/rC:3.4805,-.0073,0;2.6039,-.5053,0;.8707,1.5185,0;0,1.0089,0;.8707,-.4993,0;3.4848,1.0014,0;5.1837,-1.1173,0;-2.2688,-2.669,0;5.9276,-1.7856,0;1.7371,0,0;-1.9539,-1.7139,0;1.7414,1.0089,0;;-.9691,-1.503,0;-2.4586,-.8425,0;4.5282,-2.6008,0;-.6069,-3.2008,0;2.8608,-4.7723,0;1.8805,-4.5676,0;2.686,-3.16,0;3.3605,-3.9043,0;1.7751,-3.5732,0;2.6125,1.5125,0;4.3184,-1.6214,0;-1.5904,-3.4114,0;-.3018,-2.2478,0;-1.786,-.093,0;5.5275,-2.7023,0;-.8653,-.5013,0;.0644,-3.942,0;-3.4532,-.7394,0;3.9121,-.2597,0;2.6011,-1.0053,0;.8707,2.0185,0;-.4338,1.2576,0;.8712,-.9993,0;3.9191,1.2491,0;5.2347,-.62,0;-2.7577,-2.7737,0;6.4163,-1.6796,0;3.3179,-4.9748,0;2.7076,-5.2483,0;1.8296,-5.065,0;1.3805,-4.5685,0;2.4335,-2.7284,0;3.0892,-2.8643,0;3.7655,-4.1974,0;1.6182,-3.0984,0;5.7798,-3.134,0;-.0887,-4.418,0;
Duplicates	CHEMBL5195519_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195500-0005195749/CHEMBL5195519_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195500-0005195749/CHEMBL5195519_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195500-0005195749/CHEMBL5195519_p0.sdf