CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5193468 (2535965)

Formula C₂₅H₂₁BrN₆O₂

MW 517.38

InChIKey HPTGTKXKXLKTIN-CYSPOYASNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 55

Number_Heavy_Atoms 34

Number_Rings 4

Number_Bonds 58

Rotat_Bonds 6

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 8

HB_Donor 2

HB_Acceptor 4

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 8

Lipinski_Violations 1

XLogP3 0

XLogP 4.88

logP 4.92278

PSA 116.46

MR 135.331

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 72.96524

PM7_Total_Energy_ev -5282.59215

PM7_Electronic_Energy_ev -45094.11561

PM7_Dipole_Debye 4.42904

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.797

PM7_LUMO_Energy_ev -1.245

PM7_COSMO_Area_square_ang 479.4

PM7_COSMO_Volue_cubic_ang 553.13

PM7_Electron_Affinity_ev 1.245

PM7_Ionization_Energy_ev 8.797

PM7_Energy_Gap_ev 7.552

PM7_Global_Hardness_ev 3.776

PM7_Global_Softness_ev 0.2648305084745763

PM7_Chemical_Potential_ev -5.021

PM7_Electronigativity_ev 5.021

PM7_Back_Donation_Energy_ev -0.944

PM7_Electrophilicity_ev 3.3382469544491524

OPENEYE_Name (~{E})-3-(4-bromophenyl)-~{N}-[3-(1-~{tert}-butyl-4-oxo-5~{H}-pyrazolo[3,4-d]pyrimidin-3-yl)phenyl]-2-cyano-prop-2-enamide

SMILES C(#N)C(=Cc1ccc(cc1)Br)C(=O)Nc2cccc(c2)c3c4c(nc[nH]c4=O)n(n3)C(C)(C)C

Canonical_SMILES N#C/C(=Cc1ccc(cc1)Br)/C(=O)Nc1cccc(c1)c1nn(c2c1c(=O)[nH]cn2)C(C)(C)C

InChI 1/C25H21BrN6O2/c1-25(2,3)32-22-20(24(34)29-14-28-22)21(31-32)16-5-4-6-19(12-16)30-23(33)17(13-27)11-15-7-9-18(26)10-8-15/h4-12,14H,1-3H3,(H,30,33)(H,28,29,34)/f/h29-30H

InChI_3D 1S/C25H21BrN6O2/c1-25(2,3)32-22-20(24(34)29-14-28-22)21(31-32)16-5-4-6-19(12-16)30-23(33)17(13-27)11-15-7-9-18(26)10-8-15/h4-12,14H,1-3H3,(H,30,33)(H,28,29,34)/b17-11+

AuxInfo 1/1/N:22,23,24,2,3,6,4,5,7,8,19,9,1,17,12,10,20,14,13,11,15,16,21,18,25,34,26,28,30,31,27,29,33,32/E:(1,2,3)(7,8)(9,10)/F:m/E:m/rA:55nCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNOOBrHHHHHHHHHHHHHHHHHHHHH/rB:;d2;;;s2;d4;s5;;s3d9;;s4d5;d6s9;s7d8;s10s11;d11;;s11;s12;s1w19;s20;;;;s22s23s24;t1;d15;s16d17;s16s25s27;s17s18;s13s21;d18;d21;s14;s2;s3;s4;s5;s6;s7;s8;s9;s17;s19;s22;s22;s22;s23;s23;s23;s24;s24;s24;s30;s31;/rC:6.3662,2.547,0;1.7717,2.4507,0;1.4668,1.4983,0;7.2865,5.4024,0;7.6496,3.7058,0;2.7547,2.6611,0;8.2694,5.6128,0;8.6326,3.9162,0;3.1178,.9645,0;2.1348,.7541,0;.868,-.5079,0;6.9816,4.45,0;3.4327,1.9191,0;8.9474,4.8707,0;1.8258,-.1969,0;.868,-1.515,0;-.868,-1.5137,0;;6.0037,4.2407,0;5.6961,3.2892,0;4.7182,3.0799,0;2.4437,-3.7284,0;1.1837,-3.0863,0;3.0858,-2.4684,0;2.1348,-2.7774,0;7.0364,1.8048,0;2.4178,-1.0115,0;0,-2.0116,0;1.8258,-1.8263,0;-.868,-.5079,0;4.4105,2.1284,0;0,1,0;4.048,3.8221,0;9.9253,5.08,0;1.4361,2.8213,0;.9779,1.3937,0;6.9509,5.773,0;7.4951,3.2303,0;2.9071,3.1373,0;8.4219,6.089,0;8.9665,3.5441,0;3.4518,.5924,0;-1.3007,-1.7643,0;5.6686,4.6118,0;2.9193,-3.574,0;1.9682,-3.8829,0;2.5982,-4.204,0;1.3382,-3.5619,0;.7082,-3.2408,0;1.0292,-2.6108,0;2.9314,-1.9929,0;3.2403,-2.9439,0;3.5614,-2.3139,0;-1.3017,-.2592,0;4.7456,1.7573,0;

Duplicates CHEMBL5193468

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193250-0005193499/CHEMBL5193468.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193250-0005193499/CHEMBL5193468.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193250-0005193499/CHEMBL5193468.sdf

Formula	C₂₅H₂₁BrN₆O₂
MW	517.38
InChIKey	HPTGTKXKXLKTIN-CYSPOYASNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	55
Number_Heavy_Atoms	34
Number_Rings	4
Number_Bonds	58
Rotat_Bonds	6
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	8
HB_Donor	2
HB_Acceptor	4
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	8
Lipinski_Violations	1
XLogP3	0
XLogP	4.88
logP	4.92278
PSA	116.46
MR	135.331
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	72.96524
PM7_Total_Energy_ev	-5282.59215
PM7_Electronic_Energy_ev	-45094.11561
PM7_Dipole_Debye	4.42904
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.797
PM7_LUMO_Energy_ev	-1.245
PM7_COSMO_Area_square_ang	479.4
PM7_COSMO_Volue_cubic_ang	553.13
PM7_Electron_Affinity_ev	1.245
PM7_Ionization_Energy_ev	8.797
PM7_Energy_Gap_ev	7.552
PM7_Global_Hardness_ev	3.776
PM7_Global_Softness_ev	0.2648305084745763
PM7_Chemical_Potential_ev	-5.021
PM7_Electronigativity_ev	5.021
PM7_Back_Donation_Energy_ev	-0.944
PM7_Electrophilicity_ev	3.3382469544491524
OPENEYE_Name	(~{E})-3-(4-bromophenyl)-~{N}-[3-(1-~{tert}-butyl-4-oxo-5~{H}-pyrazolo[3,4-d]pyrimidin-3-yl)phenyl]-2-cyano-prop-2-enamide
SMILES	C(#N)C(=Cc1ccc(cc1)Br)C(=O)Nc2cccc(c2)c3c4c(nc[nH]c4=O)n(n3)C(C)(C)C
Canonical_SMILES	N#C/C(=Cc1ccc(cc1)Br)/C(=O)Nc1cccc(c1)c1nn(c2c1c(=O)[nH]cn2)C(C)(C)C
InChI	1/C25H21BrN6O2/c1-25(2,3)32-22-20(24(34)29-14-28-22)21(31-32)16-5-4-6-19(12-16)30-23(33)17(13-27)11-15-7-9-18(26)10-8-15/h4-12,14H,1-3H3,(H,30,33)(H,28,29,34)/f/h29-30H
InChI_3D	1S/C25H21BrN6O2/c1-25(2,3)32-22-20(24(34)29-14-28-22)21(31-32)16-5-4-6-19(12-16)30-23(33)17(13-27)11-15-7-9-18(26)10-8-15/h4-12,14H,1-3H3,(H,30,33)(H,28,29,34)/b17-11+
AuxInfo	1/1/N:22,23,24,2,3,6,4,5,7,8,19,9,1,17,12,10,20,14,13,11,15,16,21,18,25,34,26,28,30,31,27,29,33,32/E:(1,2,3)(7,8)(9,10)/F:m/E:m/rA:55nCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNOOBrHHHHHHHHHHHHHHHHHHHHH/rB:;d2;;;s2;d4;s5;;s3d9;;s4d5;d6s9;s7d8;s10s11;d11;;s11;s12;s1w19;s20;;;;s22s23s24;t1;d15;s16d17;s16s25s27;s17s18;s13s21;d18;d21;s14;s2;s3;s4;s5;s6;s7;s8;s9;s17;s19;s22;s22;s22;s23;s23;s23;s24;s24;s24;s30;s31;/rC:6.3662,2.547,0;1.7717,2.4507,0;1.4668,1.4983,0;7.2865,5.4024,0;7.6496,3.7058,0;2.7547,2.6611,0;8.2694,5.6128,0;8.6326,3.9162,0;3.1178,.9645,0;2.1348,.7541,0;.868,-.5079,0;6.9816,4.45,0;3.4327,1.9191,0;8.9474,4.8707,0;1.8258,-.1969,0;.868,-1.515,0;-.868,-1.5137,0;;6.0037,4.2407,0;5.6961,3.2892,0;4.7182,3.0799,0;2.4437,-3.7284,0;1.1837,-3.0863,0;3.0858,-2.4684,0;2.1348,-2.7774,0;7.0364,1.8048,0;2.4178,-1.0115,0;0,-2.0116,0;1.8258,-1.8263,0;-.868,-.5079,0;4.4105,2.1284,0;0,1,0;4.048,3.8221,0;9.9253,5.08,0;1.4361,2.8213,0;.9779,1.3937,0;6.9509,5.773,0;7.4951,3.2303,0;2.9071,3.1373,0;8.4219,6.089,0;8.9665,3.5441,0;3.4518,.5924,0;-1.3007,-1.7643,0;5.6686,4.6118,0;2.9193,-3.574,0;1.9682,-3.8829,0;2.5982,-4.204,0;1.3382,-3.5619,0;.7082,-3.2408,0;1.0292,-2.6108,0;2.9314,-1.9929,0;3.2403,-2.9439,0;3.5614,-2.3139,0;-1.3017,-.2592,0;4.7456,1.7573,0;
Duplicates	CHEMBL5193468
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193250-0005193499/CHEMBL5193468.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193250-0005193499/CHEMBL5193468.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193250-0005193499/CHEMBL5193468.sdf