CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5190023 (2532187)

Formula C₂₂H₂₃BrN₈OS

MW 527.44

InChIKey ASGMFNBUXDJWJJ-PWIKPTQSNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 56

Number_Heavy_Atoms 33

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 4.78

logP 4.5855

PSA 138.75

MR 131.811

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 118.67302

PM7_Total_Energy_ev -5194.61335

PM7_Electronic_Energy_ev -47336.3181

PM7_Dipole_Debye 11.79494

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.684

PM7_LUMO_Energy_ev -1.189

PM7_COSMO_Area_square_ang 459.71

PM7_COSMO_Volue_cubic_ang 552.1

PM7_Electron_Affinity_ev 1.189

PM7_Ionization_Energy_ev 8.684

PM7_Energy_Gap_ev 7.495

PM7_Global_Hardness_ev 3.7475

PM7_Global_Softness_ev 0.266844563042028

PM7_Chemical_Potential_ev -4.9365

PM7_Electronigativity_ev 4.9365

PM7_Back_Donation_Energy_ev -0.936875

PM7_Electrophilicity_ev 3.2513718812541694

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

SMILES c1cc(ccc1c2nnc(s2)C)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(cc1)c1nnc(s1)C

InChI 1/C22H23BrN8OS/c1-12-28-29-19(33-12)13-4-6-15(7-5-13)31-18-16(17(23)30-31)11-25-21(27-18)26-14-8-9-22(2,10-14)20(32)24-3/h4-7,11,14H,8-10H2,1-3H3,(H,24,32)(H,25,26,27)/f/h24,26H

InChI_3D 1S/C22H23BrN8OS/c1-12-28-29-19(33-12)13-4-6-15(7-5-13)31-18-16(17(23)30-31)11-25-21(27-18)26-14-8-9-22(2,10-14)20(32)24-3/h4-7,11,14H,8-10H2,1-3H3,(H,24,32)(H,25,26,27)/t14-,22-/m1/s1

AuxInfo 1/1/N:20,21,22,1,2,3,4,15,16,17,5,12,7,18,8,6,10,9,11,14,13,19,33,30,23,29,24,27,26,25,28,31,32/E:(4,5)(6,7)/F:m/E:m/rA:56cCCCCCCCCCCCCCCCCCCCCCCNNNNNNNNOSBrHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;;d5;s1d2;s3d4;s6;s6;s7;;;;;s15;;s15s17;s14s16s17;s12;s19;;s5d13;d9s13;d10;d11;d12s26;s8s9s25;s13s18;s14s22;d14;s11s12;s10;s1;s2;s3;s4;s5;s15;s15;s16;s16;s17;s17;s18;s20;s20;s20;s21;s21;s21;s22;s22;s22;s29;s30;/rC:1.7772,-4.4843,0;3.4273,-3.9482,0;1.4666,-3.5283,0;3.1167,-2.9922,0;;.868,-.5079,0;2.7559,-4.6894,0;2.1348,-2.7774,0;.868,-1.515,0;1.8258,-.1969,0;3.0649,-5.6405,0;3.0671,-7.2603,0;-.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;2.7597,-8.2119,0;-4.6504,-3.7089,0;-5.7387,-6.703,0;-.868,-.5079,0;0,-2.0116,0;2.4178,-1.0115,0;4.0171,-5.951,0;4.0185,-6.9525,0;1.8258,-1.8263,0;-1.7333,-2.0149,0;-5.1523,-5.8929,0;-3.7493,-6.9085,0;2.4752,-6.4538,0;2.1349,.7541,0;1.4431,-4.8563,0;3.9162,-4.0529,0;.9772,-3.4257,0;3.4524,-2.6216,0;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;3.2355,-8.3655,0;2.2839,-8.0582,0;2.6061,-8.6877,0;-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 CHEMBL5190023

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190000-0005190249/CHEMBL5190023.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190000-0005190249/CHEMBL5190023.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190000-0005190249/CHEMBL5190023.sdf

Formula	C₂₂H₂₃BrN₈OS
MW	527.44
InChIKey	ASGMFNBUXDJWJJ-PWIKPTQSNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	56
Number_Heavy_Atoms	33
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	4.78
logP	4.5855
PSA	138.75
MR	131.811
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	118.67302
PM7_Total_Energy_ev	-5194.61335
PM7_Electronic_Energy_ev	-47336.3181
PM7_Dipole_Debye	11.79494
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.684
PM7_LUMO_Energy_ev	-1.189
PM7_COSMO_Area_square_ang	459.71
PM7_COSMO_Volue_cubic_ang	552.1
PM7_Electron_Affinity_ev	1.189
PM7_Ionization_Energy_ev	8.684
PM7_Energy_Gap_ev	7.495
PM7_Global_Hardness_ev	3.7475
PM7_Global_Softness_ev	0.266844563042028
PM7_Chemical_Potential_ev	-4.9365
PM7_Electronigativity_ev	4.9365
PM7_Back_Donation_Energy_ev	-0.936875
PM7_Electrophilicity_ev	3.2513718812541694
OPENEYE_Name	(1~{R},3~{R})-3-[[3-bromo-1-[4-(5-methyl-1,3,4-thiadiazol-2-yl)phenyl]pyrazolo[3,4-d]pyrimidin-6-yl]amino]-~{N},1-dimethyl-cyclopentanecarboxamide
SMILES	c1cc(ccc1c2nnc(s2)C)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(cc1)c1nnc(s1)C
InChI	1/C22H23BrN8OS/c1-12-28-29-19(33-12)13-4-6-15(7-5-13)31-18-16(17(23)30-31)11-25-21(27-18)26-14-8-9-22(2,10-14)20(32)24-3/h4-7,11,14H,8-10H2,1-3H3,(H,24,32)(H,25,26,27)/f/h24,26H
InChI_3D	1S/C22H23BrN8OS/c1-12-28-29-19(33-12)13-4-6-15(7-5-13)31-18-16(17(23)30-31)11-25-21(27-18)26-14-8-9-22(2,10-14)20(32)24-3/h4-7,11,14H,8-10H2,1-3H3,(H,24,32)(H,25,26,27)/t14-,22-/m1/s1
AuxInfo	1/1/N:20,21,22,1,2,3,4,15,16,17,5,12,7,18,8,6,10,9,11,14,13,19,33,30,23,29,24,27,26,25,28,31,32/E:(4,5)(6,7)/F:m/E:m/rA:56cCCCCCCCCCCCCCCCCCCCCCCNNNNNNNNOSBrHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;;d5;s1d2;s3d4;s6;s6;s7;;;;;s15;;s15s17;s14s16s17;s12;s19;;s5d13;d9s13;d10;d11;d12s26;s8s9s25;s13s18;s14s22;d14;s11s12;s10;s1;s2;s3;s4;s5;s15;s15;s16;s16;s17;s17;s18;s20;s20;s20;s21;s21;s21;s22;s22;s22;s29;s30;/rC:1.7772,-4.4843,0;3.4273,-3.9482,0;1.4666,-3.5283,0;3.1167,-2.9922,0;;.868,-.5079,0;2.7559,-4.6894,0;2.1348,-2.7774,0;.868,-1.515,0;1.8258,-.1969,0;3.0649,-5.6405,0;3.0671,-7.2603,0;-.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;2.7597,-8.2119,0;-4.6504,-3.7089,0;-5.7387,-6.703,0;-.868,-.5079,0;0,-2.0116,0;2.4178,-1.0115,0;4.0171,-5.951,0;4.0185,-6.9525,0;1.8258,-1.8263,0;-1.7333,-2.0149,0;-5.1523,-5.8929,0;-3.7493,-6.9085,0;2.4752,-6.4538,0;2.1349,.7541,0;1.4431,-4.8563,0;3.9162,-4.0529,0;.9772,-3.4257,0;3.4524,-2.6216,0;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;3.2355,-8.3655,0;2.2839,-8.0582,0;2.6061,-8.6877,0;-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	CHEMBL5190023
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190000-0005190249/CHEMBL5190023.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190000-0005190249/CHEMBL5190023.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190000-0005190249/CHEMBL5190023.sdf