CompChem-Database: compound details

CompChem-Database: details for selected entry

DB11740_p0 (9443)

Formula C₂₇H₃₂N₈O₂

MW 500.6

InChIKey BKWJAKQVGHWELA-PKRZOPRNNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 69

Number_Heavy_Atoms 37

Number_Rings 5

Number_Bonds 73

Rotat_Bonds 8

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 10

HB_Donor 2

HB_Acceptor 5

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 6

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 10

Lipinski_Violations 1

XLogP3 0

XLogP 2.22

logP 2.9619

PSA 104.34

MR 152.751

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 91.52278

PM7_Total_Energy_ev -5825.11022

PM7_Electronic_Energy_ev -56479.7659

PM7_Dipole_Debye 5.49332

PM7_Point_Group C1

PM7_HOMO_Energy_ev -7.861

PM7_LUMO_Energy_ev -0.816

PM7_COSMO_Area_square_ang 504.64

PM7_COSMO_Volue_cubic_ang 611.38

PM7_Electron_Affinity_ev 0.816

PM7_Ionization_Energy_ev 7.861

PM7_Energy_Gap_ev 7.045

PM7_Global_Hardness_ev 3.5225

PM7_Global_Softness_ev 0.28388928317955997

PM7_Chemical_Potential_ev -4.3385

PM7_Electronigativity_ev 4.3385

PM7_Back_Donation_Energy_ev -0.880625

PM7_Electrophilicity_ev 2.6717646912704045

OPENEYE_Name 2-allyl-1-[6-(1-hydroxy-1-methyl-ethyl)-2-pyridyl]-6-[4-(4-methylpiperazin-1-yl)anilino]pyrazolo[3,4-d]pyrimidin-3-one

SMILES c1cc(nc(c1)n2c3c(cnc(n3)Nc4ccc(cc4)N5CCN(CC5)C)c(=O)n2CC=C)C(C)(C)O

Canonical_SMILES C=CCn1c(=O)c2c(n1c1cccc(n1)C(O)(C)C)nc(nc2)Nc1ccc(cc1)N1CCN(CC1)C

InChI 1/C27H32N8O2/c1-5-13-34-25(36)21-18-28-26(29-19-9-11-20(12-10-19)33-16-14-32(4)15-17-33)31-24(21)35(34)23-8-6-7-22(30-23)27(2,3)37/h5-12,18,37H,1,13-17H2,2-4H3,(H,28,29,31)/f/h29H

InChI_3D 1S/C27H32N8O2/c1-5-13-34-25(36)21-18-28-26(29-19-9-11-20(12-10-19)33-16-14-32(4)15-17-33)31-24(21)35(34)23-8-6-7-22(30-23)27(2,3)37/h5-12,18,37H,1,13-17H2,2-4H3,(H,28,29,31)

AuxInfo 1/1/N:17,23,24,25,18,1,6,7,4,5,2,3,26,21,22,19,20,8,11,10,9,12,13,14,16,15,27,28,35,29,30,34,31,33,32,36,37/E:(2,3)(9,10)(11,12)(14,15)(16,17)/F:m/E:m/rA:69nCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNNNOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d2;s3;d1;s1;;d8;s2d3;s4d5;s6;d7;s9;;s9;;d17;;;s19;s20;;;;s18;s12s23s24;s8d15;d12s13;d14s15;s10s19s20;s13s14;s16s26s32;s21s22s25;s11s15;d16;s27;s1;s2;s3;s4;s5;s6;s7;s8;s17;s17;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s23;s24;s24;s24;s25;s25;s25;s26;s26;s35;s37;/rC:2.0006,-5.1868,0;-3.4786,-.0096,0;-4.344,-1.5134,0;-2.6074,-.511,0;-3.4728,-2.0148,0;2.9775,-5.4005,0;1.6917,-4.2357,0;;.868,-.5079,0;-4.3425,-.5134,0;-2.6,-1.5161,0;3.6524,-4.6555,0;2.3665,-3.4907,0;.868,-1.515,0;-.868,-1.5137,0;1.8258,-.1969,0;4.9177,-.1453,0;4.4178,-1.0114,0;-6.0732,-.5182,0;-5.2079,.9854,0;-6.9443,-.0169,0;-6.079,1.4867,0;5.1482,-6.0064,0;5.5757,-4.0526,0;-7.8183,1.4869,0;3.4178,-1.0114,0;5.3619,-5.0295,0;-.868,-.5079,0;3.3503,-3.6968,0;0,-2.0116,0;-5.2092,-.0146,0;1.8258,-1.8263,0;2.4178,-1.0115,0;-6.9515,.9881,0;-1.7333,-2.0149,0;2.1349,.7541,0;6.3388,-5.2432,0;1.6649,-5.5573,0;-3.48,.4904,0;-4.777,-1.7634,0;-2.1755,-.2591,0;-3.4736,-2.5148,0;3.1299,-5.8767,0;1.2027,-4.131,0;0,.5,0;5.4177,-.1453,0;4.6677,.2877,0;4.6678,-1.4444,0;-5.7505,-.9002,0;-6.3937,-.902,0;-5.0371,1.4553,0;-4.7155,.8984,0;-7.1138,-.4873,0;-7.4372,.0674,0;-6.3995,1.8705,0;-5.7574,1.8696,0;4.6598,-5.8995,0;5.6366,-6.1133,0;5.0413,-6.4948,0;6.0641,-4.1595,0;5.0872,-3.9457,0;5.6825,-3.5642,0;-8.0676,1.0535,0;-7.5689,1.9202,0;-8.2516,1.7363,0;3.4178,-1.5114,0;3.4178,-.5114,0;-1.7326,-2.5149,0;6.4905,-5.7197,0;

Duplicates DB11740_p0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011500-0000011749/DB11740_p0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011500-0000011749/DB11740_p0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011500-0000011749/DB11740_p0.sdf

Formula	C₂₇H₃₂N₈O₂
MW	500.6
InChIKey	BKWJAKQVGHWELA-PKRZOPRNNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	69
Number_Heavy_Atoms	37
Number_Rings	5
Number_Bonds	73
Rotat_Bonds	8
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	10
HB_Donor	2
HB_Acceptor	5
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	6
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	10
Lipinski_Violations	1
XLogP3	0
XLogP	2.22
logP	2.9619
PSA	104.34
MR	152.751
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	91.52278
PM7_Total_Energy_ev	-5825.11022
PM7_Electronic_Energy_ev	-56479.7659
PM7_Dipole_Debye	5.49332
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-7.861
PM7_LUMO_Energy_ev	-0.816
PM7_COSMO_Area_square_ang	504.64
PM7_COSMO_Volue_cubic_ang	611.38
PM7_Electron_Affinity_ev	0.816
PM7_Ionization_Energy_ev	7.861
PM7_Energy_Gap_ev	7.045
PM7_Global_Hardness_ev	3.5225
PM7_Global_Softness_ev	0.28388928317955997
PM7_Chemical_Potential_ev	-4.3385
PM7_Electronigativity_ev	4.3385
PM7_Back_Donation_Energy_ev	-0.880625
PM7_Electrophilicity_ev	2.6717646912704045
OPENEYE_Name	2-allyl-1-[6-(1-hydroxy-1-methyl-ethyl)-2-pyridyl]-6-[4-(4-methylpiperazin-1-yl)anilino]pyrazolo[3,4-d]pyrimidin-3-one
SMILES	c1cc(nc(c1)n2c3c(cnc(n3)Nc4ccc(cc4)N5CCN(CC5)C)c(=O)n2CC=C)C(C)(C)O
Canonical_SMILES	C=CCn1c(=O)c2c(n1c1cccc(n1)C(O)(C)C)nc(nc2)Nc1ccc(cc1)N1CCN(CC1)C
InChI	1/C27H32N8O2/c1-5-13-34-25(36)21-18-28-26(29-19-9-11-20(12-10-19)33-16-14-32(4)15-17-33)31-24(21)35(34)23-8-6-7-22(30-23)27(2,3)37/h5-12,18,37H,1,13-17H2,2-4H3,(H,28,29,31)/f/h29H
InChI_3D	1S/C27H32N8O2/c1-5-13-34-25(36)21-18-28-26(29-19-9-11-20(12-10-19)33-16-14-32(4)15-17-33)31-24(21)35(34)23-8-6-7-22(30-23)27(2,3)37/h5-12,18,37H,1,13-17H2,2-4H3,(H,28,29,31)
AuxInfo	1/1/N:17,23,24,25,18,1,6,7,4,5,2,3,26,21,22,19,20,8,11,10,9,12,13,14,16,15,27,28,35,29,30,34,31,33,32,36,37/E:(2,3)(9,10)(11,12)(14,15)(16,17)/F:m/E:m/rA:69nCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNNNOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d2;s3;d1;s1;;d8;s2d3;s4d5;s6;d7;s9;;s9;;d17;;;s19;s20;;;;s18;s12s23s24;s8d15;d12s13;d14s15;s10s19s20;s13s14;s16s26s32;s21s22s25;s11s15;d16;s27;s1;s2;s3;s4;s5;s6;s7;s8;s17;s17;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s23;s24;s24;s24;s25;s25;s25;s26;s26;s35;s37;/rC:2.0006,-5.1868,0;-3.4786,-.0096,0;-4.344,-1.5134,0;-2.6074,-.511,0;-3.4728,-2.0148,0;2.9775,-5.4005,0;1.6917,-4.2357,0;;.868,-.5079,0;-4.3425,-.5134,0;-2.6,-1.5161,0;3.6524,-4.6555,0;2.3665,-3.4907,0;.868,-1.515,0;-.868,-1.5137,0;1.8258,-.1969,0;4.9177,-.1453,0;4.4178,-1.0114,0;-6.0732,-.5182,0;-5.2079,.9854,0;-6.9443,-.0169,0;-6.079,1.4867,0;5.1482,-6.0064,0;5.5757,-4.0526,0;-7.8183,1.4869,0;3.4178,-1.0114,0;5.3619,-5.0295,0;-.868,-.5079,0;3.3503,-3.6968,0;0,-2.0116,0;-5.2092,-.0146,0;1.8258,-1.8263,0;2.4178,-1.0115,0;-6.9515,.9881,0;-1.7333,-2.0149,0;2.1349,.7541,0;6.3388,-5.2432,0;1.6649,-5.5573,0;-3.48,.4904,0;-4.777,-1.7634,0;-2.1755,-.2591,0;-3.4736,-2.5148,0;3.1299,-5.8767,0;1.2027,-4.131,0;0,.5,0;5.4177,-.1453,0;4.6677,.2877,0;4.6678,-1.4444,0;-5.7505,-.9002,0;-6.3937,-.902,0;-5.0371,1.4553,0;-4.7155,.8984,0;-7.1138,-.4873,0;-7.4372,.0674,0;-6.3995,1.8705,0;-5.7574,1.8696,0;4.6598,-5.8995,0;5.6366,-6.1133,0;5.0413,-6.4948,0;6.0641,-4.1595,0;5.0872,-3.9457,0;5.6825,-3.5642,0;-8.0676,1.0535,0;-7.5689,1.9202,0;-8.2516,1.7363,0;3.4178,-1.5114,0;3.4178,-.5114,0;-1.7326,-2.5149,0;6.4905,-5.7197,0;
Duplicates	DB11740_p0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011500-0000011749/DB11740_p0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011500-0000011749/DB11740_p0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011500-0000011749/DB11740_p0.sdf