CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5193210 (2535688)

Formula C₂₅H₂₆BrN₉OS

MW 580.5

InChIKey ZUQHBSOKKLDILZ-XYULLFFJNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 63

Number_Heavy_Atoms 37

Number_Rings 5

Number_Bonds 67

Rotat_Bonds 8

Unbranched_Chain 4

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 4.72

logP 5.04168

PSA 162.54

MR 146.14

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 132.52452

PM7_Total_Energy_ev -5789.70407

PM7_Electronic_Energy_ev -56914.19511

PM7_Dipole_Debye 7.01412

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.907

PM7_LUMO_Energy_ev -1.378

PM7_COSMO_Area_square_ang 495.1

PM7_COSMO_Volue_cubic_ang 628.06

PM7_Electron_Affinity_ev 1.378

PM7_Ionization_Energy_ev 8.907

PM7_Energy_Gap_ev 7.529

PM7_Global_Hardness_ev 3.7645

PM7_Global_Softness_ev 0.26563952716164163

PM7_Chemical_Potential_ev -5.1425

PM7_Electronigativity_ev 5.1425

PM7_Back_Donation_Energy_ev -0.941125

PM7_Electrophilicity_ev 3.5124593239474033

OPENEYE_Name (1~{R},3~{R})-3-[[3-bromo-1-[3-(2-cyanoethyl)-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)CCc1cc(ccc1c2nnc(s2)C)n3c4c(cnc(n4)NC5CCC(C5)(C(=O)NC)C)c(n3)Br

Canonical_SMILES N#CCCc1cc(ccc1c1nnc(s1)C)n1nc(c2c1nc(nc2)N[C@@H]1CC[C@@](C1)(C)C(=O)NC)Br

InChI 1/C25H26BrN9OS/c1-14-32-33-22(37-14)18-7-6-17(11-15(18)5-4-10-27)35-21-19(20(26)34-35)13-29-24(31-21)30-16-8-9-25(2,12-16)23(36)28-3/h6-7,11,13,16H,4-5,8-9,12H2,1-3H3,(H,28,36)(H,29,30,31)/f/h28,30H

InChI_3D 1S/C25H26BrN9OS/c1-14-32-33-22(37-14)18-7-6-17(11-15(18)5-4-10-27)35-21-19(20(26)34-35)13-29-24(31-21)30-16-8-9-25(2,12-16)23(36)28-3/h6-7,11,13,16H,4-5,8-9,12H2,1-3H3,(H,28,36)(H,29,30,31)/t16-,25-/m1/s1

AuxInfo 1/1/N:21,22,23,24,25,3,2,16,17,1,4,18,5,13,8,19,9,7,6,11,10,12,15,14,20,37,26,34,27,33,28,31,30,29,32,35,36/F:m/rA:63cCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNNNNOSBrHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d2;;;d5;s2;s4d7;s3d4;s6;s6;s7;;;;;s16;;s16s18;s15s17s18;s13;s20;;s1;s8s24;t1;s5d14;d10s14;d11;d12;d13s30;s9s10s29;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;s24;s24;s25;s25;s33;s34;/rC:6.3608,-4.5764,0;1.7772,-4.4843,0;1.4666,-3.5283,0;3.1167,-2.9922,0;;.868,-.5079,0;2.7559,-4.6894,0;3.4273,-3.9482,0;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;4.4051,-4.1576,0;7.3386,-4.7857,0;-.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;5.2782,-4.8559,0;5.4876,-3.8781,0;4.5098,-3.6687,0;4.3004,-4.6465,0;-2.1667,-1.7655,0;-5.3565,-5.4365,0;

Duplicates CHEMBL5193210

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193000-0005193249/CHEMBL5193210.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193000-0005193249/CHEMBL5193210.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193000-0005193249/CHEMBL5193210.sdf

Formula	C₂₅H₂₆BrN₉OS
MW	580.5
InChIKey	ZUQHBSOKKLDILZ-XYULLFFJNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	63
Number_Heavy_Atoms	37
Number_Rings	5
Number_Bonds	67
Rotat_Bonds	8
Unbranched_Chain	4
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	4.72
logP	5.04168
PSA	162.54
MR	146.14
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	132.52452
PM7_Total_Energy_ev	-5789.70407
PM7_Electronic_Energy_ev	-56914.19511
PM7_Dipole_Debye	7.01412
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.907
PM7_LUMO_Energy_ev	-1.378
PM7_COSMO_Area_square_ang	495.1
PM7_COSMO_Volue_cubic_ang	628.06
PM7_Electron_Affinity_ev	1.378
PM7_Ionization_Energy_ev	8.907
PM7_Energy_Gap_ev	7.529
PM7_Global_Hardness_ev	3.7645
PM7_Global_Softness_ev	0.26563952716164163
PM7_Chemical_Potential_ev	-5.1425
PM7_Electronigativity_ev	5.1425
PM7_Back_Donation_Energy_ev	-0.941125
PM7_Electrophilicity_ev	3.5124593239474033
OPENEYE_Name	(1~{R},3~{R})-3-[[3-bromo-1-[3-(2-cyanoethyl)-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)CCc1cc(ccc1c2nnc(s2)C)n3c4c(cnc(n4)NC5CCC(C5)(C(=O)NC)C)c(n3)Br
Canonical_SMILES	N#CCCc1cc(ccc1c1nnc(s1)C)n1nc(c2c1nc(nc2)N[C@@H]1CC[C@@](C1)(C)C(=O)NC)Br
InChI	1/C25H26BrN9OS/c1-14-32-33-22(37-14)18-7-6-17(11-15(18)5-4-10-27)35-21-19(20(26)34-35)13-29-24(31-21)30-16-8-9-25(2,12-16)23(36)28-3/h6-7,11,13,16H,4-5,8-9,12H2,1-3H3,(H,28,36)(H,29,30,31)/f/h28,30H
InChI_3D	1S/C25H26BrN9OS/c1-14-32-33-22(37-14)18-7-6-17(11-15(18)5-4-10-27)35-21-19(20(26)34-35)13-29-24(31-21)30-16-8-9-25(2,12-16)23(36)28-3/h6-7,11,13,16H,4-5,8-9,12H2,1-3H3,(H,28,36)(H,29,30,31)/t16-,25-/m1/s1
AuxInfo	1/1/N:21,22,23,24,25,3,2,16,17,1,4,18,5,13,8,19,9,7,6,11,10,12,15,14,20,37,26,34,27,33,28,31,30,29,32,35,36/F:m/rA:63cCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNNNNOSBrHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d2;;;d5;s2;s4d7;s3d4;s6;s6;s7;;;;;s16;;s16s18;s15s17s18;s13;s20;;s1;s8s24;t1;s5d14;d10s14;d11;d12;d13s30;s9s10s29;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;s24;s24;s25;s25;s33;s34;/rC:6.3608,-4.5764,0;1.7772,-4.4843,0;1.4666,-3.5283,0;3.1167,-2.9922,0;;.868,-.5079,0;2.7559,-4.6894,0;3.4273,-3.9482,0;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;4.4051,-4.1576,0;7.3386,-4.7857,0;-.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;5.2782,-4.8559,0;5.4876,-3.8781,0;4.5098,-3.6687,0;4.3004,-4.6465,0;-2.1667,-1.7655,0;-5.3565,-5.4365,0;
Duplicates	CHEMBL5193210
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193000-0005193249/CHEMBL5193210.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193000-0005193249/CHEMBL5193210.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193000-0005193249/CHEMBL5193210.sdf