CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5195519_p7 (2538250)

Formula C₂₂H₂₀BrN₈

MW 476.36

InChIKey MAEKFAHNWPAWRK-SMXPPVMANA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 51

Number_Heavy_Atoms 31

Number_Rings 6

Number_Bonds 56

Rotat_Bonds 4

Unbranched_Chain 1

Chiral_Centers 2

ONatoms 8

HB_Donor 2

HB_Acceptor 4

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 8

Lipinski_Violations 0

XLogP3 0

XLogP 4.29

logP 4.8847

PSA 100.1

MR 123.676

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 320.98721

PM7_Total_Energy_ev -4675.08319

PM7_Electronic_Energy_ev -43034.09793

PM7_Dipole_Debye 21.07433

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.199

PM7_LUMO_Energy_ev -4.46

PM7_COSMO_Area_square_ang 398.35

PM7_COSMO_Volue_cubic_ang 497.23

PM7_Electron_Affinity_ev 4.46

PM7_Ionization_Energy_ev 11.199

PM7_Energy_Gap_ev 6.739

PM7_Global_Hardness_ev 3.3695

PM7_Global_Softness_ev 0.2967799376762131

PM7_Chemical_Potential_ev -7.8295

PM7_Electronigativity_ev 7.8295

PM7_Back_Donation_Energy_ev -0.842375

PM7_Electrophilicity_ev 9.09646390414008

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

SMILES c1cc2cc(ccc2nc1)n3c4c(cnc(n4)NC5CCC(C5)c6[nH+]cc[nH]6)c(n3)Br

Canonical_SMILES Brc1nn(c2c1cnc(n2)N[C@@H]1CC[C@H](C1)c1[nH]cc[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)/p+1/fC22H20BrN8/h25-26,28H/q+1

InChI_3D 1S/C22H20BrN8/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/h1-2,5-9,11-12,14-15,25-26H,3-4,10H2,(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:m/E:m/rA:51cCCCCCCCCCCCCCCCCCCCCCCNN+NNNNNNBrHHHHHHHHHHHHHHHHHHHH/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;s24;/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;3.861,-1.4193,0;

Duplicates CHEMBL5195519_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195500-0005195749/CHEMBL5195519_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195500-0005195749/CHEMBL5195519_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195500-0005195749/CHEMBL5195519_p7.sdf

Formula	C₂₂H₂₀BrN₈
MW	476.36
InChIKey	MAEKFAHNWPAWRK-SMXPPVMANA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	51
Number_Heavy_Atoms	31
Number_Rings	6
Number_Bonds	56
Rotat_Bonds	4
Unbranched_Chain	1
Chiral_Centers	2
ONatoms	8
HB_Donor	2
HB_Acceptor	4
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	8
Lipinski_Violations	0
XLogP3	0
XLogP	4.29
logP	4.8847
PSA	100.1
MR	123.676
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	320.98721
PM7_Total_Energy_ev	-4675.08319
PM7_Electronic_Energy_ev	-43034.09793
PM7_Dipole_Debye	21.07433
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.199
PM7_LUMO_Energy_ev	-4.46
PM7_COSMO_Area_square_ang	398.35
PM7_COSMO_Volue_cubic_ang	497.23
PM7_Electron_Affinity_ev	4.46
PM7_Ionization_Energy_ev	11.199
PM7_Energy_Gap_ev	6.739
PM7_Global_Hardness_ev	3.3695
PM7_Global_Softness_ev	0.2967799376762131
PM7_Chemical_Potential_ev	-7.8295
PM7_Electronigativity_ev	7.8295
PM7_Back_Donation_Energy_ev	-0.842375
PM7_Electrophilicity_ev	9.09646390414008
OPENEYE_Name	3-bromo-~{N}-[(1~{R},3~{R})-3-(1~{H}-imidazol-3-ium-2-yl)cyclopentyl]-1-(6-quinolyl)pyrazolo[3,4-d]pyrimidin-6-amine
SMILES	c1cc2cc(ccc2nc1)n3c4c(cnc(n4)NC5CCC(C5)c6[nH+]cc[nH]6)c(n3)Br
Canonical_SMILES	Brc1nn(c2c1cnc(n2)N[C@@H]1CC[C@H](C1)c1[nH]cc[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)/p+1/fC22H20BrN8/h25-26,28H/q+1
InChI_3D	1S/C22H20BrN8/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/h1-2,5-9,11-12,14-15,25-26H,3-4,10H2,(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:m/E:m/rA:51cCCCCCCCCCCCCCCCCCCCCCCNN+NNNNNNBrHHHHHHHHHHHHHHHHHHHH/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;s24;/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;3.861,-1.4193,0;
Duplicates	CHEMBL5195519_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195500-0005195749/CHEMBL5195519_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195500-0005195749/CHEMBL5195519_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195500-0005195749/CHEMBL5195519_p7.sdf