CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5189317 (2531380)

Formula C₁₉H₁₈BrN₇O₂S

MW 488.36

InChIKey CLARJVWOEFSGDJ-MPIMZMORNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 48

Number_Heavy_Atoms 30

Number_Rings 5

Number_Bonds 52

Rotat_Bonds 4

Unbranched_Chain 1

Chiral_Centers 1

ONatoms 9

HB_Donor 1

HB_Acceptor 6

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 6

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 9

Lipinski_Violations 0

XLogP3 0

XLogP 2.37

logP 3.6637

PSA 114.28

MR 121.856

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 83.52099

PM7_Total_Energy_ev -4867.19485

PM7_Electronic_Energy_ev -41590.58444

PM7_Dipole_Debye 8.58347

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.817

PM7_LUMO_Energy_ev -1.246

PM7_COSMO_Area_square_ang 405.06

PM7_COSMO_Volue_cubic_ang 483.14

PM7_Electron_Affinity_ev 1.246

PM7_Ionization_Energy_ev 8.817

PM7_Energy_Gap_ev 7.571

PM7_Global_Hardness_ev 3.7855

PM7_Global_Softness_ev 0.2641658961828028

PM7_Chemical_Potential_ev -5.0315

PM7_Electronigativity_ev 5.0315

PM7_Back_Donation_Energy_ev -0.946375

PM7_Electrophilicity_ev 3.34381089023907

OPENEYE_Name 3-bromo-~{N}-[(1~{S},3~{R})-1-methylsulfonylpyrrolidin-3-yl]-1-(6-quinolyl)pyrazolo[3,4-d]pyrimidin-6-amine

SMILES c1cc2cc(ccc2nc1)n3c4c(cnc(n4)NC5CCN(C5)S(=O)(=O)C)c(n3)Br

Canonical_SMILES Brc1nn(c2c1cnc(n2)N[C@@H]1CCN(C1)S(=O)(=O)C)c1ccc2c(c1)cccn2

InChI 1/C19H18BrN7O2S/c1-30(28,29)26-8-6-13(11-26)23-19-22-10-15-17(20)25-27(18(15)24-19)14-4-5-16-12(9-14)3-2-7-21-16/h2-5,7,9-10,13H,6,8,11H2,1H3,(H,22,23,24)/f/h23H

InChI_3D 1S/C19H18BrN7O2S/c1-30(28,29)26-8-6-13(11-26)23-19-22-10-15-17(20)25-27(18(15)24-19)14-4-5-16-12(9-14)3-2-7-21-16/h2-5,7,9-10,13H,6,8,11H2,1H3,(H,22,23,24)/t13-/m1/s1

AuxInfo 1/1/N:19,1,2,4,3,15,6,16,5,7,17,8,18,11,9,10,13,12,14,30,20,21,26,22,23,25,24,27,28,29/E:(28,29)/F:m/E:m/CRV:30.6/rA:48cCCCCCCCCCCCCCCCCCCCNNNNNNNOOSBrHHHHHHHHHHHHHHHHHH/rB:d1;;d3;;s1;;s2s5;d7;s3d8;s4d5;s9;s9;;;s15;;s15s17;;d6s10;s7d14;d12s14;d13;s11s12s23;s16s17;s14s18;;;s19s25d27d28;s13;s1;s2;s3;s4;s5;s6;s7;s15;s15;s16;s16;s17;s17;s18;s19;s19;s19;s26;/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;-1.9073,3.3474,0;-2.2173,4.298,0;-3.5293,3.348,0;-2.7185,2.76,0;-4.3882,5.9248,0;2.6125,1.5125,0;-3.7505,.3174,0;-2.1001,.8564,0;-.9691,-1.5031,0;-.8653,-.5013,0;-3.2177,4.3031,0;-3.3876,2.0168,0;-4.6138,4.5287,0;-2.9921,5.6992,0;-3.8029,5.1139,0;-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;-1.6576,2.9142,0;-1.4506,3.5508,0;-1.7281,4.4015,0;-2.2681,4.7955,0;-3.9859,3.5517,0;-3.7792,2.915,0;-2.3842,2.3882,0;-3.9828,6.2174,0;-4.7936,5.6322,0;-4.6808,6.3302,0;-3.8767,2.1208,0;

Duplicates CHEMBL5189317

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189250-0005189499/CHEMBL5189317.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189250-0005189499/CHEMBL5189317.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189250-0005189499/CHEMBL5189317.sdf

Formula	C₁₉H₁₈BrN₇O₂S
MW	488.36
InChIKey	CLARJVWOEFSGDJ-MPIMZMORNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	48
Number_Heavy_Atoms	30
Number_Rings	5
Number_Bonds	52
Rotat_Bonds	4
Unbranched_Chain	1
Chiral_Centers	1
ONatoms	9
HB_Donor	1
HB_Acceptor	6
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	6
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	9
Lipinski_Violations	0
XLogP3	0
XLogP	2.37
logP	3.6637
PSA	114.28
MR	121.856
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	83.52099
PM7_Total_Energy_ev	-4867.19485
PM7_Electronic_Energy_ev	-41590.58444
PM7_Dipole_Debye	8.58347
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.817
PM7_LUMO_Energy_ev	-1.246
PM7_COSMO_Area_square_ang	405.06
PM7_COSMO_Volue_cubic_ang	483.14
PM7_Electron_Affinity_ev	1.246
PM7_Ionization_Energy_ev	8.817
PM7_Energy_Gap_ev	7.571
PM7_Global_Hardness_ev	3.7855
PM7_Global_Softness_ev	0.2641658961828028
PM7_Chemical_Potential_ev	-5.0315
PM7_Electronigativity_ev	5.0315
PM7_Back_Donation_Energy_ev	-0.946375
PM7_Electrophilicity_ev	3.34381089023907
OPENEYE_Name	3-bromo-~{N}-[(1~{S},3~{R})-1-methylsulfonylpyrrolidin-3-yl]-1-(6-quinolyl)pyrazolo[3,4-d]pyrimidin-6-amine
SMILES	c1cc2cc(ccc2nc1)n3c4c(cnc(n4)NC5CCN(C5)S(=O)(=O)C)c(n3)Br
Canonical_SMILES	Brc1nn(c2c1cnc(n2)N[C@@H]1CCN(C1)S(=O)(=O)C)c1ccc2c(c1)cccn2
InChI	1/C19H18BrN7O2S/c1-30(28,29)26-8-6-13(11-26)23-19-22-10-15-17(20)25-27(18(15)24-19)14-4-5-16-12(9-14)3-2-7-21-16/h2-5,7,9-10,13H,6,8,11H2,1H3,(H,22,23,24)/f/h23H
InChI_3D	1S/C19H18BrN7O2S/c1-30(28,29)26-8-6-13(11-26)23-19-22-10-15-17(20)25-27(18(15)24-19)14-4-5-16-12(9-14)3-2-7-21-16/h2-5,7,9-10,13H,6,8,11H2,1H3,(H,22,23,24)/t13-/m1/s1
AuxInfo	1/1/N:19,1,2,4,3,15,6,16,5,7,17,8,18,11,9,10,13,12,14,30,20,21,26,22,23,25,24,27,28,29/E:(28,29)/F:m/E:m/CRV:30.6/rA:48cCCCCCCCCCCCCCCCCCCCNNNNNNNOOSBrHHHHHHHHHHHHHHHHHH/rB:d1;;d3;;s1;;s2s5;d7;s3d8;s4d5;s9;s9;;;s15;;s15s17;;d6s10;s7d14;d12s14;d13;s11s12s23;s16s17;s14s18;;;s19s25d27d28;s13;s1;s2;s3;s4;s5;s6;s7;s15;s15;s16;s16;s17;s17;s18;s19;s19;s19;s26;/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;-1.9073,3.3474,0;-2.2173,4.298,0;-3.5293,3.348,0;-2.7185,2.76,0;-4.3882,5.9248,0;2.6125,1.5125,0;-3.7505,.3174,0;-2.1001,.8564,0;-.9691,-1.5031,0;-.8653,-.5013,0;-3.2177,4.3031,0;-3.3876,2.0168,0;-4.6138,4.5287,0;-2.9921,5.6992,0;-3.8029,5.1139,0;-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;-1.6576,2.9142,0;-1.4506,3.5508,0;-1.7281,4.4015,0;-2.2681,4.7955,0;-3.9859,3.5517,0;-3.7792,2.915,0;-2.3842,2.3882,0;-3.9828,6.2174,0;-4.7936,5.6322,0;-4.6808,6.3302,0;-3.8767,2.1208,0;
Duplicates	CHEMBL5189317
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189250-0005189499/CHEMBL5189317.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189250-0005189499/CHEMBL5189317.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189250-0005189499/CHEMBL5189317.sdf