CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5196751 (2539575)

Formula C₂₃H₂₂BrN₉OS

MW 552.45

InChIKey YYGOLUAWPKSADL-SKKVRFOWNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 57

Number_Heavy_Atoms 35

Number_Rings 5

Number_Bonds 61

Rotat_Bonds 6

Unbranched_Chain 2

Chiral_Centers 2

ONatoms 10

HB_Donor 2

HB_Acceptor 7

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 7

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 10

Lipinski_Violations 1

XLogP3 0

XLogP 4.55

logP 4.45718

PSA 162.54

MR 136.526

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 151.82803

PM7_Total_Energy_ev -5489.47521

PM7_Electronic_Energy_ev -50973.74564

PM7_Dipole_Debye 14.18243

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.958

PM7_LUMO_Energy_ev -1.343

PM7_COSMO_Area_square_ang 482.02

PM7_COSMO_Volue_cubic_ang 578.13

PM7_Electron_Affinity_ev 1.343

PM7_Ionization_Energy_ev 8.958

PM7_Energy_Gap_ev 7.615

PM7_Global_Hardness_ev 3.8075

PM7_Global_Softness_ev 0.262639527248851

PM7_Chemical_Potential_ev -5.1505

PM7_Electronigativity_ev 5.1505

PM7_Back_Donation_Energy_ev -0.951875

PM7_Electrophilicity_ev 3.4836047603414313

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

SMILES C(#N)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(c(c1)C#N)c1nnc(s1)C

InChI 1/C23H22BrN9OS/c1-12-30-31-20(35-12)16-5-4-15(8-13(16)10-25)33-19-17(18(24)32-33)11-27-22(29-19)28-14-6-7-23(2,9-14)21(34)26-3/h4-5,8,11,14H,6-7,9H2,1-3H3,(H,26,34)(H,27,28,29)/f/h26,28H

InChI_3D 1S/C23H22BrN9OS/c1-12-30-31-20(35-12)16-5-4-15(8-13(16)10-25)33-19-17(18(24)32-33)11-27-22(29-19)28-14-6-7-23(2,9-14)21(34)26-3/h4-5,8,11,14H,6-7,9H2,1-3H3,(H,26,34)(H,27,28,29)/t14-,23-/m1/s1

AuxInfo 1/1/N:21,22,23,3,2,16,17,4,18,1,5,13,6,19,9,8,7,11,10,12,15,14,20,35,24,32,25,31,26,29,28,27,30,33,34/F:m/rA:57cCCCCCCCCCCCCCCCCCCCCCCCNNNNNNNNNOSBrHHHHHHHHHHHHHHHHHHHHHH/rB:;d2;;;s1s4;d5;s2d6;s3d4;s7;s7;s8;;;;;s16;;s16s18;s15s17s18;s13;s20;;t1;s5d14;d10s14;d11;d12;d13s28;s9s10s27;s14s19;s15s23;d15;s12s13;s11;s2;s3;s4;s5;s16;s16;s17;s17;s18;s18;s19;s21;s21;s21;s22;s22;s22;s23;s23;s23;s31;s32;/rC:4.4051,-4.1576,0;1.7772,-4.4843,0;1.4666,-3.5283,0;3.1167,-2.9922,0;;3.4273,-3.9482,0;.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;5.3829,-4.367,0;-.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;.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 CHEMBL5196751

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196750-0005196999/CHEMBL5196751.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196750-0005196999/CHEMBL5196751.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196750-0005196999/CHEMBL5196751.sdf

Formula	C₂₃H₂₂BrN₉OS
MW	552.45
InChIKey	YYGOLUAWPKSADL-SKKVRFOWNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	57
Number_Heavy_Atoms	35
Number_Rings	5
Number_Bonds	61
Rotat_Bonds	6
Unbranched_Chain	2
Chiral_Centers	2
ONatoms	10
HB_Donor	2
HB_Acceptor	7
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	7
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	10
Lipinski_Violations	1
XLogP3	0
XLogP	4.55
logP	4.45718
PSA	162.54
MR	136.526
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	151.82803
PM7_Total_Energy_ev	-5489.47521
PM7_Electronic_Energy_ev	-50973.74564
PM7_Dipole_Debye	14.18243
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.958
PM7_LUMO_Energy_ev	-1.343
PM7_COSMO_Area_square_ang	482.02
PM7_COSMO_Volue_cubic_ang	578.13
PM7_Electron_Affinity_ev	1.343
PM7_Ionization_Energy_ev	8.958
PM7_Energy_Gap_ev	7.615
PM7_Global_Hardness_ev	3.8075
PM7_Global_Softness_ev	0.262639527248851
PM7_Chemical_Potential_ev	-5.1505
PM7_Electronigativity_ev	5.1505
PM7_Back_Donation_Energy_ev	-0.951875
PM7_Electrophilicity_ev	3.4836047603414313
OPENEYE_Name	(1~{R},3~{R})-3-[[3-bromo-1-[3-cyano-4-(5-methyl-1,3,4-thiadiazol-2-yl)phenyl]pyrazolo[3,4-d]pyrimidin-6-yl]amino]-~{N},1-dimethyl-cyclopentanecarboxamide
SMILES	C(#N)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(c(c1)C#N)c1nnc(s1)C
InChI	1/C23H22BrN9OS/c1-12-30-31-20(35-12)16-5-4-15(8-13(16)10-25)33-19-17(18(24)32-33)11-27-22(29-19)28-14-6-7-23(2,9-14)21(34)26-3/h4-5,8,11,14H,6-7,9H2,1-3H3,(H,26,34)(H,27,28,29)/f/h26,28H
InChI_3D	1S/C23H22BrN9OS/c1-12-30-31-20(35-12)16-5-4-15(8-13(16)10-25)33-19-17(18(24)32-33)11-27-22(29-19)28-14-6-7-23(2,9-14)21(34)26-3/h4-5,8,11,14H,6-7,9H2,1-3H3,(H,26,34)(H,27,28,29)/t14-,23-/m1/s1
AuxInfo	1/1/N:21,22,23,3,2,16,17,4,18,1,5,13,6,19,9,8,7,11,10,12,15,14,20,35,24,32,25,31,26,29,28,27,30,33,34/F:m/rA:57cCCCCCCCCCCCCCCCCCCCCCCCNNNNNNNNNOSBrHHHHHHHHHHHHHHHHHHHHHH/rB:;d2;;;s1s4;d5;s2d6;s3d4;s7;s7;s8;;;;;s16;;s16s18;s15s17s18;s13;s20;;t1;s5d14;d10s14;d11;d12;d13s28;s9s10s27;s14s19;s15s23;d15;s12s13;s11;s2;s3;s4;s5;s16;s16;s17;s17;s18;s18;s19;s21;s21;s21;s22;s22;s22;s23;s23;s23;s31;s32;/rC:4.4051,-4.1576,0;1.7772,-4.4843,0;1.4666,-3.5283,0;3.1167,-2.9922,0;;3.4273,-3.9482,0;.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;5.3829,-4.367,0;-.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;.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	CHEMBL5196751
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196750-0005196999/CHEMBL5196751.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196750-0005196999/CHEMBL5196751.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196750-0005196999/CHEMBL5196751.sdf