CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5187554 (2529476)

Formula C₂₅H₂₂N₈O₂

MW 466.5

InChIKey CVBABGVEYUMHNU-FDOZHXTINA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 57

Number_Heavy_Atoms 35

Number_Rings 5

Number_Bonds 61

Rotat_Bonds 7

Unbranched_Chain 3

Chiral_Centers 1

ONatoms 10

HB_Donor 2

HB_Acceptor 6

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 6

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 10

Lipinski_Violations 0

XLogP3 0

XLogP 2.97

logP 3.4592

PSA 131.92

MR 135.143

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 119.21724

PM7_Total_Energy_ev -5445.11685

PM7_Electronic_Energy_ev -48158.94997

PM7_Dipole_Debye 4.53015

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.996

PM7_LUMO_Energy_ev -0.954

PM7_COSMO_Area_square_ang 473.49

PM7_COSMO_Volue_cubic_ang 540.59

PM7_Electron_Affinity_ev 0.954

PM7_Ionization_Energy_ev 8.996

PM7_Energy_Gap_ev 8.042

PM7_Global_Hardness_ev 4.021

PM7_Global_Softness_ev 0.2486943546381497

PM7_Chemical_Potential_ev -4.975

PM7_Electronigativity_ev 4.975

PM7_Back_Donation_Energy_ev -1.00525

PM7_Electrophilicity_ev 3.077670355632927

OPENEYE_Name 4-[4-amino-1-[(2~{R})-1-but-2-ynoylpyrrolidin-2-yl]pyrazolo[3,4-d]pyrimidin-3-yl]-~{N}-(2-pyridyl)benzamide

SMILES C(#CC)C(=O)N1CCCC1n2c3c(c(n2)c4ccc(cc4)C(=O)Nc5ccccn5)c(ncn3)N

Canonical_SMILES CC#CC(=O)N1CCC[C@H]1n1nc(c2c1ncnc2N)c1ccc(cc1)C(=O)Nc1ccccn1

InChI 1/C25H22N8O2/c1-2-6-20(34)32-14-5-8-19(32)33-24-21(23(26)28-15-29-24)22(31-33)16-9-11-17(12-10-16)25(35)30-18-7-3-4-13-27-18/h3-4,7,9-13,15,19H,5,8,14H2,1H3,(H2,26,28,29)(H,27,30,35)/f/h30H,26H2

InChI_3D 1S/C25H22N8O2/c1-2-6-20(34)32-14-5-8-19(32)33-24-21(23(26)28-15-29-24)22(31-33)16-9-11-17(12-10-16)25(35)30-18-7-3-4-13-27-18/h3-4,7,9-13,15,19H,5,8,14H2,1H3,(H2,26,28,29)(H,27,30,35)/t19-/m1/s1

AuxInfo 1/1/N:25,2,3,4,21,1,9,22,5,6,7,8,10,23,11,13,14,17,24,19,12,15,18,16,20,32,26,28,27,33,29,31,30,34,35/E:(9,10)(11,12)/F:m/E:m/rA:57cCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNNNOOHHHHHHHHHHHHHHHHHHHHHH/rB:t1;;d3;;;d5;s6;s3;s4;;;s5d6;s7d8;s12s13;d12;d9;s12;s1;s14;;s21;s21;s22;s2;d10s17;d11s16;s11d18;d15;s16s24s29;s19s23s24;s18;s17s20;d19;d20;s3;s4;s5;s6;s7;s8;s9;s10;s11;s21;s21;s22;s22;s23;s23;s24;s25;s25;s25;s32;s32;s33;/rC:4.2655,-5.3841,0;4.6692,-6.299,0;2.5712,7.7208,0;3.5481,7.9344,0;1.6954,2.2087,0;3.3454,1.6725,0;2.006,3.1647,0;3.6561,2.6285,0;2.2622,6.7697,0;4.2229,7.1894,0;-.868,-1.5137,0;.868,-.5079,0;2.3666,1.4674,0;2.988,3.3794,0;1.8258,-.1969,0;.868,-1.515,0;2.9369,6.0247,0;;3.8617,-4.4692,0;3.297,4.3305,0;1.2805,-4.6954,0;1.3869,-3.6995,0;2.1943,-5.1013,0;2.3665,-3.4907,0;5.0729,-7.2139,0;3.9207,6.2307,0;0,-2.0116,0;-.868,-.5079,0;2.4178,-1.0115,0;1.8258,-1.8263,0;2.8676,-4.3614,0;0,1,0;2.6279,5.0736,0;4.4522,-3.6621,0;4.2752,4.5383,0;2.2355,8.0914,0;3.7006,8.4106,0;1.2064,2.104,0;3.6794,1.3004,0;1.6704,3.5353,0;4.1455,2.731,0;1.7732,6.665,0;4.7114,7.2962,0;-1.3007,-1.7643,0;.7915,-4.5909,0;1.126,-5.1709,0;1.3348,-3.2023,0;.8869,-3.699,0;1.9438,-5.534,0;2.5979,-5.3965,0;2.8234,-3.2876,0;5.5303,-7.012,0;4.6154,-7.4157,0;5.2747,-7.6713,0;-.433,1.25,0;.433,1.25,0;2.1388,4.9697,0;

Duplicates CHEMBL5187554

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187500-0005187749/CHEMBL5187554.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187500-0005187749/CHEMBL5187554.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187500-0005187749/CHEMBL5187554.sdf

Formula	C₂₅H₂₂N₈O₂
MW	466.5
InChIKey	CVBABGVEYUMHNU-FDOZHXTINA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	57
Number_Heavy_Atoms	35
Number_Rings	5
Number_Bonds	61
Rotat_Bonds	7
Unbranched_Chain	3
Chiral_Centers	1
ONatoms	10
HB_Donor	2
HB_Acceptor	6
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	6
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	10
Lipinski_Violations	0
XLogP3	0
XLogP	2.97
logP	3.4592
PSA	131.92
MR	135.143
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	119.21724
PM7_Total_Energy_ev	-5445.11685
PM7_Electronic_Energy_ev	-48158.94997
PM7_Dipole_Debye	4.53015
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.996
PM7_LUMO_Energy_ev	-0.954
PM7_COSMO_Area_square_ang	473.49
PM7_COSMO_Volue_cubic_ang	540.59
PM7_Electron_Affinity_ev	0.954
PM7_Ionization_Energy_ev	8.996
PM7_Energy_Gap_ev	8.042
PM7_Global_Hardness_ev	4.021
PM7_Global_Softness_ev	0.2486943546381497
PM7_Chemical_Potential_ev	-4.975
PM7_Electronigativity_ev	4.975
PM7_Back_Donation_Energy_ev	-1.00525
PM7_Electrophilicity_ev	3.077670355632927
OPENEYE_Name	4-[4-amino-1-[(2~{R})-1-but-2-ynoylpyrrolidin-2-yl]pyrazolo[3,4-d]pyrimidin-3-yl]-~{N}-(2-pyridyl)benzamide
SMILES	C(#CC)C(=O)N1CCCC1n2c3c(c(n2)c4ccc(cc4)C(=O)Nc5ccccn5)c(ncn3)N
Canonical_SMILES	CC#CC(=O)N1CCC[C@H]1n1nc(c2c1ncnc2N)c1ccc(cc1)C(=O)Nc1ccccn1
InChI	1/C25H22N8O2/c1-2-6-20(34)32-14-5-8-19(32)33-24-21(23(26)28-15-29-24)22(31-33)16-9-11-17(12-10-16)25(35)30-18-7-3-4-13-27-18/h3-4,7,9-13,15,19H,5,8,14H2,1H3,(H2,26,28,29)(H,27,30,35)/f/h30H,26H2
InChI_3D	1S/C25H22N8O2/c1-2-6-20(34)32-14-5-8-19(32)33-24-21(23(26)28-15-29-24)22(31-33)16-9-11-17(12-10-16)25(35)30-18-7-3-4-13-27-18/h3-4,7,9-13,15,19H,5,8,14H2,1H3,(H2,26,28,29)(H,27,30,35)/t19-/m1/s1
AuxInfo	1/1/N:25,2,3,4,21,1,9,22,5,6,7,8,10,23,11,13,14,17,24,19,12,15,18,16,20,32,26,28,27,33,29,31,30,34,35/E:(9,10)(11,12)/F:m/E:m/rA:57cCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNNNOOHHHHHHHHHHHHHHHHHHHHHH/rB:t1;;d3;;;d5;s6;s3;s4;;;s5d6;s7d8;s12s13;d12;d9;s12;s1;s14;;s21;s21;s22;s2;d10s17;d11s16;s11d18;d15;s16s24s29;s19s23s24;s18;s17s20;d19;d20;s3;s4;s5;s6;s7;s8;s9;s10;s11;s21;s21;s22;s22;s23;s23;s24;s25;s25;s25;s32;s32;s33;/rC:4.2655,-5.3841,0;4.6692,-6.299,0;2.5712,7.7208,0;3.5481,7.9344,0;1.6954,2.2087,0;3.3454,1.6725,0;2.006,3.1647,0;3.6561,2.6285,0;2.2622,6.7697,0;4.2229,7.1894,0;-.868,-1.5137,0;.868,-.5079,0;2.3666,1.4674,0;2.988,3.3794,0;1.8258,-.1969,0;.868,-1.515,0;2.9369,6.0247,0;;3.8617,-4.4692,0;3.297,4.3305,0;1.2805,-4.6954,0;1.3869,-3.6995,0;2.1943,-5.1013,0;2.3665,-3.4907,0;5.0729,-7.2139,0;3.9207,6.2307,0;0,-2.0116,0;-.868,-.5079,0;2.4178,-1.0115,0;1.8258,-1.8263,0;2.8676,-4.3614,0;0,1,0;2.6279,5.0736,0;4.4522,-3.6621,0;4.2752,4.5383,0;2.2355,8.0914,0;3.7006,8.4106,0;1.2064,2.104,0;3.6794,1.3004,0;1.6704,3.5353,0;4.1455,2.731,0;1.7732,6.665,0;4.7114,7.2962,0;-1.3007,-1.7643,0;.7915,-4.5909,0;1.126,-5.1709,0;1.3348,-3.2023,0;.8869,-3.699,0;1.9438,-5.534,0;2.5979,-5.3965,0;2.8234,-3.2876,0;5.5303,-7.012,0;4.6154,-7.4157,0;5.2747,-7.6713,0;-.433,1.25,0;.433,1.25,0;2.1388,4.9697,0;
Duplicates	CHEMBL5187554
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187500-0005187749/CHEMBL5187554.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187500-0005187749/CHEMBL5187554.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187500-0005187749/CHEMBL5187554.sdf