CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5188650 (2530637)

Formula C₂₃H₂₄BrN₇OS

MW 526.45

InChIKey LTTBCYYRKQAWBU-HRNBZBKQNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 57

Number_Heavy_Atoms 33

Number_Rings 5

Number_Bonds 61

Rotat_Bonds 6

Unbranched_Chain 2

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 1

XLogP3 0

XLogP 4.79

logP 5.1905

PSA 125.86

MR 134.016

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 97.23175

PM7_Total_Energy_ev -5145.38627

PM7_Electronic_Energy_ev -47265.80183

PM7_Dipole_Debye 9.7625

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.485

PM7_LUMO_Energy_ev -0.983

PM7_COSMO_Area_square_ang 463.66

PM7_COSMO_Volue_cubic_ang 558.93

PM7_Electron_Affinity_ev 0.983

PM7_Ionization_Energy_ev 8.485

PM7_Energy_Gap_ev 7.502

PM7_Global_Hardness_ev 3.751

PM7_Global_Softness_ev 0.26659557451346305

PM7_Chemical_Potential_ev -4.734

PM7_Electronigativity_ev 4.734

PM7_Back_Donation_Energy_ev -0.93775

PM7_Electrophilicity_ev 2.98730418555052

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

SMILES c1cc(ccc1c2ncc(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)c1ncc(s1)C

InChI 1/C23H24BrN7OS/c1-13-11-26-20(33-13)14-4-6-16(7-5-14)31-19-17(18(24)30-31)12-27-22(29-19)28-15-8-9-23(2,10-15)21(32)25-3/h4-7,11-12,15H,8-10H2,1-3H3,(H,25,32)(H,27,28,29)/f/h25,28H

InChI_3D 1S/C23H24BrN7OS/c1-13-11-26-20(33-13)14-4-6-16(7-5-14)31-19-17(18(24)30-31)12-27-22(29-19)28-15-8-9-23(2,10-15)21(32)25-3/h4-7,11-12,15H,8-10H2,1-3H3,(H,25,32)(H,27,28,29)/t15-,23-/m1/s1

AuxInfo 1/1/N:21,22,23,1,2,3,4,16,17,18,6,5,10,8,19,9,7,12,11,13,15,14,20,33,30,24,25,29,26,27,28,31,32/E:(4,5)(6,7)/F:m/E:m/rA:57cCCCCCCCCCCCCCCCCCCCCCCCNNNNNNNOSBrHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;;;d5;s1d2;s3d4;d6;s7;s7;s8;;;;s16;;s16s18;s15s17s18;s10;s20;;s6d13;s5d14;d11s14;d12;s9s11s27;s14s19;s15s23;d15;s10s13;s12;s1;s2;s3;s4;s5;s6;s16;s16;s17;s17;s18;s18;s19;s21;s21;s21;s22;s22;s22;s23;s23;s23;s29;s30;/rC:1.7772,-4.4843,0;3.4273,-3.9482,0;1.4666,-3.5283,0;3.1167,-2.9922,0;;3.0644,-7.2623,0;.868,-.5079,0;2.7559,-4.6894,0;2.1348,-2.7774,0;4.0151,-6.9521,0;.868,-1.515,0;1.8258,-.1969,0;3.0649,-5.6405,0;-.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;4.823,-7.5413,0;-4.6504,-3.7089,0;-5.7387,-6.703,0;2.4769,-6.4514,0;-.868,-.5079,0;0,-2.0116,0;2.4178,-1.0115,0;1.8258,-1.8263,0;-1.7333,-2.0149,0;-5.1523,-5.8929,0;-3.7493,-6.9085,0;4.0199,-5.9518,0;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;2.9098,-7.7378,0;-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;4.5284,-7.9453,0;5.1177,-7.1373,0;5.227,-7.8359,0;-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 CHEMBL5188650

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188500-0005188749/CHEMBL5188650.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188500-0005188749/CHEMBL5188650.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188500-0005188749/CHEMBL5188650.sdf

Formula	C₂₃H₂₄BrN₇OS
MW	526.45
InChIKey	LTTBCYYRKQAWBU-HRNBZBKQNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	57
Number_Heavy_Atoms	33
Number_Rings	5
Number_Bonds	61
Rotat_Bonds	6
Unbranched_Chain	2
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	1
XLogP3	0
XLogP	4.79
logP	5.1905
PSA	125.86
MR	134.016
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	97.23175
PM7_Total_Energy_ev	-5145.38627
PM7_Electronic_Energy_ev	-47265.80183
PM7_Dipole_Debye	9.7625
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.485
PM7_LUMO_Energy_ev	-0.983
PM7_COSMO_Area_square_ang	463.66
PM7_COSMO_Volue_cubic_ang	558.93
PM7_Electron_Affinity_ev	0.983
PM7_Ionization_Energy_ev	8.485
PM7_Energy_Gap_ev	7.502
PM7_Global_Hardness_ev	3.751
PM7_Global_Softness_ev	0.26659557451346305
PM7_Chemical_Potential_ev	-4.734
PM7_Electronigativity_ev	4.734
PM7_Back_Donation_Energy_ev	-0.93775
PM7_Electrophilicity_ev	2.98730418555052
OPENEYE_Name	(1~{R},3~{R})-3-[[3-bromo-1-[4-(5-methylthiazol-2-yl)phenyl]pyrazolo[3,4-d]pyrimidin-6-yl]amino]-~{N},1-dimethyl-cyclopentanecarboxamide
SMILES	c1cc(ccc1c2ncc(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)c1ncc(s1)C
InChI	1/C23H24BrN7OS/c1-13-11-26-20(33-13)14-4-6-16(7-5-14)31-19-17(18(24)30-31)12-27-22(29-19)28-15-8-9-23(2,10-15)21(32)25-3/h4-7,11-12,15H,8-10H2,1-3H3,(H,25,32)(H,27,28,29)/f/h25,28H
InChI_3D	1S/C23H24BrN7OS/c1-13-11-26-20(33-13)14-4-6-16(7-5-14)31-19-17(18(24)30-31)12-27-22(29-19)28-15-8-9-23(2,10-15)21(32)25-3/h4-7,11-12,15H,8-10H2,1-3H3,(H,25,32)(H,27,28,29)/t15-,23-/m1/s1
AuxInfo	1/1/N:21,22,23,1,2,3,4,16,17,18,6,5,10,8,19,9,7,12,11,13,15,14,20,33,30,24,25,29,26,27,28,31,32/E:(4,5)(6,7)/F:m/E:m/rA:57cCCCCCCCCCCCCCCCCCCCCCCCNNNNNNNOSBrHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;;;d5;s1d2;s3d4;d6;s7;s7;s8;;;;s16;;s16s18;s15s17s18;s10;s20;;s6d13;s5d14;d11s14;d12;s9s11s27;s14s19;s15s23;d15;s10s13;s12;s1;s2;s3;s4;s5;s6;s16;s16;s17;s17;s18;s18;s19;s21;s21;s21;s22;s22;s22;s23;s23;s23;s29;s30;/rC:1.7772,-4.4843,0;3.4273,-3.9482,0;1.4666,-3.5283,0;3.1167,-2.9922,0;;3.0644,-7.2623,0;.868,-.5079,0;2.7559,-4.6894,0;2.1348,-2.7774,0;4.0151,-6.9521,0;.868,-1.515,0;1.8258,-.1969,0;3.0649,-5.6405,0;-.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;4.823,-7.5413,0;-4.6504,-3.7089,0;-5.7387,-6.703,0;2.4769,-6.4514,0;-.868,-.5079,0;0,-2.0116,0;2.4178,-1.0115,0;1.8258,-1.8263,0;-1.7333,-2.0149,0;-5.1523,-5.8929,0;-3.7493,-6.9085,0;4.0199,-5.9518,0;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;2.9098,-7.7378,0;-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;4.5284,-7.9453,0;5.1177,-7.1373,0;5.227,-7.8359,0;-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	CHEMBL5188650
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188500-0005188749/CHEMBL5188650.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188500-0005188749/CHEMBL5188650.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188500-0005188749/CHEMBL5188650.sdf