CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5197089 (2539942)

Formula C₂₆H₂₈N₆O

MW 440.55

InChIKey ARJAJEUXWXSIOM-XRJCTRHONA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 61

Number_Heavy_Atoms 33

Number_Rings 5

Number_Bonds 65

Rotat_Bonds 6

Unbranched_Chain 2

Chiral_Centers 1

ONatoms 7

HB_Donor 1

HB_Acceptor 4

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP 3.99

logP 4.7589

PSA 89.93

MR 134.424

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 67.76082

PM7_Total_Energy_ev -4983.22618

PM7_Electronic_Energy_ev -45355.46259

PM7_Dipole_Debye 6.98154

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.946

PM7_LUMO_Energy_ev -0.657

PM7_COSMO_Area_square_ang 462.75

PM7_COSMO_Volue_cubic_ang 539.21

PM7_Electron_Affinity_ev 0.657

PM7_Ionization_Energy_ev 8.946

PM7_Energy_Gap_ev 8.289

PM7_Global_Hardness_ev 4.1445

PM7_Global_Softness_ev 0.24128362890577873

PM7_Chemical_Potential_ev -4.8015

PM7_Electronigativity_ev 4.8015

PM7_Back_Donation_Energy_ev -1.036125

PM7_Electrophilicity_ev 2.781324918566775

OPENEYE_Name 1-[(3~{R})-3-[4-amino-3-(4-benzylphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]-1-piperidyl]propan-1-one

SMILES c1ccc(cc1)Cc2ccc(cc2)c3c4c(ncnc4N)n(n3)C5CCCN(C5)C(=O)CC

Canonical_SMILES CCC(=O)N1CCC[C@H](C1)n1nc(c2c1ncnc2N)c1ccc(cc1)Cc1ccccc1

InChI 1/C26H28N6O/c1-2-22(33)31-14-6-9-21(16-31)32-26-23(25(27)28-17-29-26)24(30-32)20-12-10-19(11-13-20)15-18-7-4-3-5-8-18/h3-5,7-8,10-13,17,21H,2,6,9,14-16H2,1H3,(H2,27,28,29)/f/h27H2

InChI_3D 1S/C26H28N6O/c1-2-22(33)31-14-6-9-21(16-31)32-26-23(25(27)28-17-29-26)24(30-32)20-12-10-19(11-13-20)15-18-7-4-3-5-8-18/h3-5,7-8,10-13,17,21H,2,6,9,14-16H2,1H3,(H2,27,28,29)/t21-/m1/s1

AuxInfo 1/1/N:24,26,1,2,3,19,6,7,20,8,9,4,5,21,25,22,10,13,14,12,23,18,11,15,17,16,32,28,27,29,31,30,33/E:(4,5)(7,8)(10,11)(12,13)/F:m/E:m/rA:61cCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNOHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;s2;d3;d4;s5;;;s4d5;d6s7;s8d9;s11s12;d11;s11;;;s19;s19;;s20s22;;s13s14;s18s24;d10s16;s10d17;d15;s16s23s29;s18s21s22;s17;d18;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s19;s19;s20;s20;s21;s21;s22;s22;s23;s24;s24;s24;s25;s25;s26;s26;s32;s32;/rC:4.2274,7.1935,0;4.8986,6.4522,0;3.2486,6.9884,0;1.6954,2.2087,0;3.3454,1.6725,0;4.588,5.4962,0;2.9379,6.0325,0;2.006,3.1647,0;3.6561,2.6285,0;-.868,-1.5137,0;.868,-.5079,0;2.3666,1.4674,0;3.6061,5.2815,0;2.988,3.3794,0;1.8258,-.1969,0;.868,-1.515,0;;-.0001,-4.7016,0;2.6095,-5.2086,0;2.9806,-4.2799,0;1.6143,-5.3494,0;1.3712,-3.6315,0;2.3665,-3.4907,0;-.7476,-6.5567,0;3.297,4.3305,0;-.3739,-5.6292,0;0,-2.0116,0;-.868,-.5079,0;2.4178,-1.0115,0;1.8258,-1.8263,0;.99,-4.5616,0;0,1,0;-.6165,-3.9142,0;4.3819,7.669,0;5.3876,6.5569,0;2.9146,7.3605,0;1.2064,2.104,0;3.6794,1.3004,0;4.9236,5.1257,0;2.4485,5.93,0;1.6704,3.5353,0;4.1455,2.731,0;-1.3007,-1.7643,0;3.0989,-5.3111,0;2.593,-5.7083,0;3.3152,-3.9084,0;3.4051,-4.5441,0;1.7701,-5.8245,0;1.1739,-5.5863,0;.8825,-3.5261,0;1.3892,-3.1318,0;2.8082,-3.2564,0;-1.2114,-6.3698,0;-.2838,-6.7436,0;-.9345,-7.0205,0;3.7725,4.1759,0;2.8215,4.485,0;-.8376,-5.4423,0;.0899,-5.816,0;-.433,1.25,0;.433,1.25,0;

Duplicates CHEMBL5197089

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197000-0005197249/CHEMBL5197089.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197000-0005197249/CHEMBL5197089.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197000-0005197249/CHEMBL5197089.sdf

Formula	C₂₆H₂₈N₆O
MW	440.55
InChIKey	ARJAJEUXWXSIOM-XRJCTRHONA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	61
Number_Heavy_Atoms	33
Number_Rings	5
Number_Bonds	65
Rotat_Bonds	6
Unbranched_Chain	2
Chiral_Centers	1
ONatoms	7
HB_Donor	1
HB_Acceptor	4
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	3.99
logP	4.7589
PSA	89.93
MR	134.424
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	67.76082
PM7_Total_Energy_ev	-4983.22618
PM7_Electronic_Energy_ev	-45355.46259
PM7_Dipole_Debye	6.98154
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.946
PM7_LUMO_Energy_ev	-0.657
PM7_COSMO_Area_square_ang	462.75
PM7_COSMO_Volue_cubic_ang	539.21
PM7_Electron_Affinity_ev	0.657
PM7_Ionization_Energy_ev	8.946
PM7_Energy_Gap_ev	8.289
PM7_Global_Hardness_ev	4.1445
PM7_Global_Softness_ev	0.24128362890577873
PM7_Chemical_Potential_ev	-4.8015
PM7_Electronigativity_ev	4.8015
PM7_Back_Donation_Energy_ev	-1.036125
PM7_Electrophilicity_ev	2.781324918566775
OPENEYE_Name	1-[(3~{R})-3-[4-amino-3-(4-benzylphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]-1-piperidyl]propan-1-one
SMILES	c1ccc(cc1)Cc2ccc(cc2)c3c4c(ncnc4N)n(n3)C5CCCN(C5)C(=O)CC
Canonical_SMILES	CCC(=O)N1CCC[C@H](C1)n1nc(c2c1ncnc2N)c1ccc(cc1)Cc1ccccc1
InChI	1/C26H28N6O/c1-2-22(33)31-14-6-9-21(16-31)32-26-23(25(27)28-17-29-26)24(30-32)20-12-10-19(11-13-20)15-18-7-4-3-5-8-18/h3-5,7-8,10-13,17,21H,2,6,9,14-16H2,1H3,(H2,27,28,29)/f/h27H2
InChI_3D	1S/C26H28N6O/c1-2-22(33)31-14-6-9-21(16-31)32-26-23(25(27)28-17-29-26)24(30-32)20-12-10-19(11-13-20)15-18-7-4-3-5-8-18/h3-5,7-8,10-13,17,21H,2,6,9,14-16H2,1H3,(H2,27,28,29)/t21-/m1/s1
AuxInfo	1/1/N:24,26,1,2,3,19,6,7,20,8,9,4,5,21,25,22,10,13,14,12,23,18,11,15,17,16,32,28,27,29,31,30,33/E:(4,5)(7,8)(10,11)(12,13)/F:m/E:m/rA:61cCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNOHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;s2;d3;d4;s5;;;s4d5;d6s7;s8d9;s11s12;d11;s11;;;s19;s19;;s20s22;;s13s14;s18s24;d10s16;s10d17;d15;s16s23s29;s18s21s22;s17;d18;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s19;s19;s20;s20;s21;s21;s22;s22;s23;s24;s24;s24;s25;s25;s26;s26;s32;s32;/rC:4.2274,7.1935,0;4.8986,6.4522,0;3.2486,6.9884,0;1.6954,2.2087,0;3.3454,1.6725,0;4.588,5.4962,0;2.9379,6.0325,0;2.006,3.1647,0;3.6561,2.6285,0;-.868,-1.5137,0;.868,-.5079,0;2.3666,1.4674,0;3.6061,5.2815,0;2.988,3.3794,0;1.8258,-.1969,0;.868,-1.515,0;;-.0001,-4.7016,0;2.6095,-5.2086,0;2.9806,-4.2799,0;1.6143,-5.3494,0;1.3712,-3.6315,0;2.3665,-3.4907,0;-.7476,-6.5567,0;3.297,4.3305,0;-.3739,-5.6292,0;0,-2.0116,0;-.868,-.5079,0;2.4178,-1.0115,0;1.8258,-1.8263,0;.99,-4.5616,0;0,1,0;-.6165,-3.9142,0;4.3819,7.669,0;5.3876,6.5569,0;2.9146,7.3605,0;1.2064,2.104,0;3.6794,1.3004,0;4.9236,5.1257,0;2.4485,5.93,0;1.6704,3.5353,0;4.1455,2.731,0;-1.3007,-1.7643,0;3.0989,-5.3111,0;2.593,-5.7083,0;3.3152,-3.9084,0;3.4051,-4.5441,0;1.7701,-5.8245,0;1.1739,-5.5863,0;.8825,-3.5261,0;1.3892,-3.1318,0;2.8082,-3.2564,0;-1.2114,-6.3698,0;-.2838,-6.7436,0;-.9345,-7.0205,0;3.7725,4.1759,0;2.8215,4.485,0;-.8376,-5.4423,0;.0899,-5.816,0;-.433,1.25,0;.433,1.25,0;
Duplicates	CHEMBL5197089
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197000-0005197249/CHEMBL5197089.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197000-0005197249/CHEMBL5197089.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197000-0005197249/CHEMBL5197089.sdf