CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5199088 (2542032)

Formula C₂₀H₂₀BrN₇O₂S

MW 502.39

InChIKey OWDNMCJGFKIMJP-LNNLXFCONA-N

Entry_Date 2023-10-01

Net_Charge 0

Number_Atoms 51

Number_Heavy_Atoms 31

Number_Rings 5

Number_Bonds 55

Rotat_Bonds 5

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 3.02

logP 4.5531

PSA 123.07

MR 122.653

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 75.79901

PM7_Total_Energy_ev -5017.18497

PM7_Electronic_Energy_ev -44578.20245

PM7_Dipole_Debye 6.02767

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.769

PM7_LUMO_Energy_ev -1.247

PM7_COSMO_Area_square_ang 415.57

PM7_COSMO_Volue_cubic_ang 502.6

PM7_Electron_Affinity_ev 1.247

PM7_Ionization_Energy_ev 8.769

PM7_Energy_Gap_ev 7.522

PM7_Global_Hardness_ev 3.761

PM7_Global_Softness_ev 0.2658867322520606

PM7_Chemical_Potential_ev -5.008

PM7_Electronigativity_ev 5.008

PM7_Back_Donation_Energy_ev -0.94025

PM7_Electrophilicity_ev 3.3342281308162725

OPENEYE_Name (1~{R},3~{R})-3-[[3-bromo-1-(6-quinolyl)pyrazolo[3,4-d]pyrimidin-6-yl]amino]-~{N}-methyl-cyclopentanesulfonamide

SMILES c1cc2cc(ccc2nc1)n3c4c(cnc(n4)NC5CCC(C5)S(=O)(=O)NC)c(n3)Br

Canonical_SMILES CNS(=O)(=O)[C@@H]1CC[C@H](C1)Nc1ncc2c(n1)n(nc2Br)c1ccc2c(c1)cccn2

InChI 1/C20H20BrN7O2S/c1-22-31(29,30)15-6-4-13(10-15)25-20-24-11-16-18(21)27-28(19(16)26-20)14-5-7-17-12(9-14)3-2-8-23-17/h2-3,5,7-9,11,13,15,22H,4,6,10H2,1H3,(H,24,25,26)/f/h25H

InChI_3D 1S/C20H20BrN7O2S/c1-22-31(29,30)15-6-4-13(10-15)25-20-24-11-16-18(21)27-28(19(16)26-20)14-5-7-17-12(9-14)3-2-8-23-17/h2-3,5,7-9,11,13,15,22H,4,6,10H2,1H3,(H,24,25,26)/t13-,15-/m1/s1

AuxInfo 1/1/N:20,1,2,15,4,16,3,6,5,17,7,8,18,11,19,9,10,13,12,14,31,27,21,22,26,23,24,25,28,29,30/E:(29,30)/F:m/E:m/CRV:31.6/rA:51cCCCCCCCCCCCCCCCCCCCCNNNNNNNOOSBrHHHHHHHHHHHHHHHHHHHH/rB:d1;;d3;;s1;;s2s5;d7;s3d8;s4d5;s9;s9;;;s15;;s15s17;s16s17;;d6s10;s7d14;d12s14;d13;s11s12s24;s14s18;s20;;;s19s27d28d29;s13;s1;s2;s3;s4;s5;s6;s7;s15;s15;s16;s16;s17;s17;s18;s19;s20;s20;s20;s26;s27;/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;-3.444,-.6404,0;1.7371,0,0;-2.4588,-.8424,0;1.7414,1.0089,0;;-1.786,-.093,0;-1.9539,-1.7137,0;-3.0786,1.0658,0;-1.9089,3.3498,0;-2.2174,4.3025,0;-3.5307,3.3509,0;-2.7185,2.76,0;-3.2174,4.3008,0;-3.7378,7.6237,0;2.6125,1.5125,0;-3.7505,.3174,0;-2.1001,.8564,0;-.9691,-1.5031,0;-.8653,-.5013,0;-3.3876,2.0168,0;-2.929,7.0357,0;-2.0394,5.9363,0;-4.0284,6.1461,0;-3.0339,6.0412,0;-2.3593,-2.6278,0;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;-3.778,-1.0125,0;-1.6587,2.9169,0;-1.4521,3.5531,0;-1.7283,4.4064,0;-2.2701,4.7997,0;-3.9869,3.5557,0;-3.7815,2.9184,0;-2.3837,2.3886,0;-3.7063,4.4059,0;-3.4438,8.0281,0;-4.0318,7.2193,0;-4.1422,7.9178,0;-3.8767,2.1208,0;-2.4721,7.2389,0;

Duplicates CHEMBL5199088

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199000-0005199249/CHEMBL5199088.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199000-0005199249/CHEMBL5199088.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199000-0005199249/CHEMBL5199088.sdf

Formula	C₂₀H₂₀BrN₇O₂S
MW	502.39
InChIKey	OWDNMCJGFKIMJP-LNNLXFCONA-N
Entry_Date	2023-10-01
Net_Charge	0
Number_Atoms	51
Number_Heavy_Atoms	31
Number_Rings	5
Number_Bonds	55
Rotat_Bonds	5
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	3.02
logP	4.5531
PSA	123.07
MR	122.653
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	75.79901
PM7_Total_Energy_ev	-5017.18497
PM7_Electronic_Energy_ev	-44578.20245
PM7_Dipole_Debye	6.02767
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.769
PM7_LUMO_Energy_ev	-1.247
PM7_COSMO_Area_square_ang	415.57
PM7_COSMO_Volue_cubic_ang	502.6
PM7_Electron_Affinity_ev	1.247
PM7_Ionization_Energy_ev	8.769
PM7_Energy_Gap_ev	7.522
PM7_Global_Hardness_ev	3.761
PM7_Global_Softness_ev	0.2658867322520606
PM7_Chemical_Potential_ev	-5.008
PM7_Electronigativity_ev	5.008
PM7_Back_Donation_Energy_ev	-0.94025
PM7_Electrophilicity_ev	3.3342281308162725
OPENEYE_Name	(1~{R},3~{R})-3-[[3-bromo-1-(6-quinolyl)pyrazolo[3,4-d]pyrimidin-6-yl]amino]-~{N}-methyl-cyclopentanesulfonamide
SMILES	c1cc2cc(ccc2nc1)n3c4c(cnc(n4)NC5CCC(C5)S(=O)(=O)NC)c(n3)Br
Canonical_SMILES	CNS(=O)(=O)[C@@H]1CC[C@H](C1)Nc1ncc2c(n1)n(nc2Br)c1ccc2c(c1)cccn2
InChI	1/C20H20BrN7O2S/c1-22-31(29,30)15-6-4-13(10-15)25-20-24-11-16-18(21)27-28(19(16)26-20)14-5-7-17-12(9-14)3-2-8-23-17/h2-3,5,7-9,11,13,15,22H,4,6,10H2,1H3,(H,24,25,26)/f/h25H
InChI_3D	1S/C20H20BrN7O2S/c1-22-31(29,30)15-6-4-13(10-15)25-20-24-11-16-18(21)27-28(19(16)26-20)14-5-7-17-12(9-14)3-2-8-23-17/h2-3,5,7-9,11,13,15,22H,4,6,10H2,1H3,(H,24,25,26)/t13-,15-/m1/s1
AuxInfo	1/1/N:20,1,2,15,4,16,3,6,5,17,7,8,18,11,19,9,10,13,12,14,31,27,21,22,26,23,24,25,28,29,30/E:(29,30)/F:m/E:m/CRV:31.6/rA:51cCCCCCCCCCCCCCCCCCCCCNNNNNNNOOSBrHHHHHHHHHHHHHHHHHHHH/rB:d1;;d3;;s1;;s2s5;d7;s3d8;s4d5;s9;s9;;;s15;;s15s17;s16s17;;d6s10;s7d14;d12s14;d13;s11s12s24;s14s18;s20;;;s19s27d28d29;s13;s1;s2;s3;s4;s5;s6;s7;s15;s15;s16;s16;s17;s17;s18;s19;s20;s20;s20;s26;s27;/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;-3.444,-.6404,0;1.7371,0,0;-2.4588,-.8424,0;1.7414,1.0089,0;;-1.786,-.093,0;-1.9539,-1.7137,0;-3.0786,1.0658,0;-1.9089,3.3498,0;-2.2174,4.3025,0;-3.5307,3.3509,0;-2.7185,2.76,0;-3.2174,4.3008,0;-3.7378,7.6237,0;2.6125,1.5125,0;-3.7505,.3174,0;-2.1001,.8564,0;-.9691,-1.5031,0;-.8653,-.5013,0;-3.3876,2.0168,0;-2.929,7.0357,0;-2.0394,5.9363,0;-4.0284,6.1461,0;-3.0339,6.0412,0;-2.3593,-2.6278,0;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;-3.778,-1.0125,0;-1.6587,2.9169,0;-1.4521,3.5531,0;-1.7283,4.4064,0;-2.2701,4.7997,0;-3.9869,3.5557,0;-3.7815,2.9184,0;-2.3837,2.3886,0;-3.7063,4.4059,0;-3.4438,8.0281,0;-4.0318,7.2193,0;-4.1422,7.9178,0;-3.8767,2.1208,0;-2.4721,7.2389,0;
Duplicates	CHEMBL5199088
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199000-0005199249/CHEMBL5199088.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199000-0005199249/CHEMBL5199088.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199000-0005199249/CHEMBL5199088.sdf