CompChem-Database: compound details

CompChem-Database: details for selected entry

DB11736 (9439)

Formula C₂₀H₂₈N₈O₄S

MW 476.55

InChIKey ZUHZNKJIJDAJFD-ZVNAXFNBNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 61

Number_Heavy_Atoms 33

Number_Rings 3

Number_Bonds 63

Rotat_Bonds 11

Unbranched_Chain 5

Chiral_Centers 0

ONatoms 12

HB_Donor 2

HB_Acceptor 7

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 8

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 12

Lipinski_Violations 1

XLogP3 0

XLogP 1.31

logP 3

PSA 152.61

MR 125.37

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -38.50873

PM7_Total_Energy_ev -5679.90684

PM7_Electronic_Energy_ev -51613.34162

PM7_Dipole_Debye 12.28376

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.215

PM7_LUMO_Energy_ev -0.939

PM7_COSMO_Area_square_ang 478.81

PM7_COSMO_Volue_cubic_ang 545.78

PM7_Electron_Affinity_ev 0.939

PM7_Ionization_Energy_ev 8.215

PM7_Energy_Gap_ev 7.276

PM7_Global_Hardness_ev 3.638

PM7_Global_Softness_ev 0.2748763056624519

PM7_Chemical_Potential_ev -4.577

PM7_Electronigativity_ev 4.577

PM7_Back_Donation_Energy_ev -0.9095

PM7_Electrophilicity_ev 2.8791821055525015

OPENEYE_Name 1-(2-ethoxyethyl)-5-[ethyl(methyl)amino]-7-[(4-methyl-2-pyridyl)amino]-~{N}-methylsulfonyl-pyrazolo[4,5-d]pyrimidine-3-carboxamide

SMILES c1cnc(cc1C)Nc2c3c(c(nn3CCOCC)C(=O)NS(=O)(=O)C)nc(n2)N(C)CC

Canonical_SMILES CCOCCn1nc(c2c1c(Nc1nccc(c1)C)nc(n2)N(CC)C)C(=O)NS(=O)(=O)C

InChI 1/C20H28N8O4S/c1-6-27(4)20-23-15-16(19(29)26-33(5,30)31)25-28(10-11-32-7-2)17(15)18(24-20)22-14-12-13(3)8-9-21-14/h8-9,12H,6-7,10-11H2,1-5H3,(H,26,29)(H,21,22,23,24)/f/h22,26H

InChI_3D 1S/C20H28N8O4S/c1-6-27(4)20-23-15-16(19(29)26-33(5,30)31)25-28(10-11-32-7-2)17(15)18(24-20)22-14-12-13(3)8-9-21-14/h8-9,12H,6-7,10-11H2,1-5H3,(H,26,29)(H,21,22,23,24)

AuxInfo 1/1/N:13,14,12,15,16,18,19,1,3,17,20,2,4,8,5,7,6,9,11,10,21,26,22,24,23,27,28,25,29,30,31,32,33/E:(30,31)/F:m/E:m/CRV:33.6/rA:61nCCCCCCCCCCCCCCCCCCCCNNNNNNNNOOOOSHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s1d2;;d5;s5;s2;s6;;s7;s4;;;;;;s13;s14;s17;s3d8;s5d10;d7;d9s10;s6s17s23;s8s9;s11;s10s15s18;d11;;;s19s20;s16s27d30d31;s1;s2;s3;s12;s12;s12;s13;s13;s13;s14;s14;s14;s15;s15;s15;s16;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s26;s27;/rC:-2.5981,2.5103,0;-.8631,2.5052,0;-2.601,1.5051,0;-1.7291,3.0053,0;.868,-1.515,0;.868,-.5079,0;1.8258,-1.8263,0;-.866,1.5,0;;-.868,-1.5137,0;2.3665,-3.4907,0;-1.7239,4.7552,0;-3.4668,-1.0173,0;3.371,4.5583,0;-1.7319,-3.0149,0;4.683,-2.2124,0;2.1349,.7541,0;-2.6,-1.5161,0;3.062,3.6073,0;2.4439,1.7052,0;-1.735,.9949,0;0,-2.0116,0;2.4178,-1.0115,0;-.868,-.5079,0;1.8258,-.1969,0;0,1,0;3.3446,-3.6986,0;-1.7333,-2.0149,0;1.6973,-4.2338,0;3.2707,-2.2864,0;4.7569,-3.6247,0;2.753,2.6562,0;4.0138,-2.9555,0;-3.03,2.7622,0;-.4297,2.7545,0;-3.0355,1.2577,0;-1.2239,4.7538,0;-2.2239,4.7567,0;-1.7224,5.2552,0;-3.7162,-1.4507,0;-3.2174,-.584,0;-3.9001,-.768,0;3.8466,4.4038,0;2.8955,4.7129,0;3.5256,5.0339,0;-1.2319,-3.0142,0;-2.2319,-3.0156,0;-1.7312,-3.5149,0;5.0545,-2.547,0;4.3114,-1.8778,0;5.0176,-1.8409,0;2.6104,.5996,0;1.6593,.9087,0;-2.3507,-1.0828,0;-2.8494,-1.9495,0;3.5375,3.4528,0;2.5865,3.7618,0;1.9684,1.8597,0;2.9194,1.5507,0;.433,1.25,0;3.4991,-4.1742,0;

Duplicates DB11736

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011500-0000011749/DB11736.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011500-0000011749/DB11736.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011500-0000011749/DB11736.sdf

Formula	C₂₀H₂₈N₈O₄S
MW	476.55
InChIKey	ZUHZNKJIJDAJFD-ZVNAXFNBNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	61
Number_Heavy_Atoms	33
Number_Rings	3
Number_Bonds	63
Rotat_Bonds	11
Unbranched_Chain	5
Chiral_Centers	0
ONatoms	12
HB_Donor	2
HB_Acceptor	7
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	8
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	12
Lipinski_Violations	1
XLogP3	0
XLogP	1.31
logP	3
PSA	152.61
MR	125.37
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-38.50873
PM7_Total_Energy_ev	-5679.90684
PM7_Electronic_Energy_ev	-51613.34162
PM7_Dipole_Debye	12.28376
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.215
PM7_LUMO_Energy_ev	-0.939
PM7_COSMO_Area_square_ang	478.81
PM7_COSMO_Volue_cubic_ang	545.78
PM7_Electron_Affinity_ev	0.939
PM7_Ionization_Energy_ev	8.215
PM7_Energy_Gap_ev	7.276
PM7_Global_Hardness_ev	3.638
PM7_Global_Softness_ev	0.2748763056624519
PM7_Chemical_Potential_ev	-4.577
PM7_Electronigativity_ev	4.577
PM7_Back_Donation_Energy_ev	-0.9095
PM7_Electrophilicity_ev	2.8791821055525015
OPENEYE_Name	1-(2-ethoxyethyl)-5-[ethyl(methyl)amino]-7-[(4-methyl-2-pyridyl)amino]-~{N}-methylsulfonyl-pyrazolo[4,5-d]pyrimidine-3-carboxamide
SMILES	c1cnc(cc1C)Nc2c3c(c(nn3CCOCC)C(=O)NS(=O)(=O)C)nc(n2)N(C)CC
Canonical_SMILES	CCOCCn1nc(c2c1c(Nc1nccc(c1)C)nc(n2)N(CC)C)C(=O)NS(=O)(=O)C
InChI	1/C20H28N8O4S/c1-6-27(4)20-23-15-16(19(29)26-33(5,30)31)25-28(10-11-32-7-2)17(15)18(24-20)22-14-12-13(3)8-9-21-14/h8-9,12H,6-7,10-11H2,1-5H3,(H,26,29)(H,21,22,23,24)/f/h22,26H
InChI_3D	1S/C20H28N8O4S/c1-6-27(4)20-23-15-16(19(29)26-33(5,30)31)25-28(10-11-32-7-2)17(15)18(24-20)22-14-12-13(3)8-9-21-14/h8-9,12H,6-7,10-11H2,1-5H3,(H,26,29)(H,21,22,23,24)
AuxInfo	1/1/N:13,14,12,15,16,18,19,1,3,17,20,2,4,8,5,7,6,9,11,10,21,26,22,24,23,27,28,25,29,30,31,32,33/E:(30,31)/F:m/E:m/CRV:33.6/rA:61nCCCCCCCCCCCCCCCCCCCCNNNNNNNNOOOOSHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s1d2;;d5;s5;s2;s6;;s7;s4;;;;;;s13;s14;s17;s3d8;s5d10;d7;d9s10;s6s17s23;s8s9;s11;s10s15s18;d11;;;s19s20;s16s27d30d31;s1;s2;s3;s12;s12;s12;s13;s13;s13;s14;s14;s14;s15;s15;s15;s16;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s26;s27;/rC:-2.5981,2.5103,0;-.8631,2.5052,0;-2.601,1.5051,0;-1.7291,3.0053,0;.868,-1.515,0;.868,-.5079,0;1.8258,-1.8263,0;-.866,1.5,0;;-.868,-1.5137,0;2.3665,-3.4907,0;-1.7239,4.7552,0;-3.4668,-1.0173,0;3.371,4.5583,0;-1.7319,-3.0149,0;4.683,-2.2124,0;2.1349,.7541,0;-2.6,-1.5161,0;3.062,3.6073,0;2.4439,1.7052,0;-1.735,.9949,0;0,-2.0116,0;2.4178,-1.0115,0;-.868,-.5079,0;1.8258,-.1969,0;0,1,0;3.3446,-3.6986,0;-1.7333,-2.0149,0;1.6973,-4.2338,0;3.2707,-2.2864,0;4.7569,-3.6247,0;2.753,2.6562,0;4.0138,-2.9555,0;-3.03,2.7622,0;-.4297,2.7545,0;-3.0355,1.2577,0;-1.2239,4.7538,0;-2.2239,4.7567,0;-1.7224,5.2552,0;-3.7162,-1.4507,0;-3.2174,-.584,0;-3.9001,-.768,0;3.8466,4.4038,0;2.8955,4.7129,0;3.5256,5.0339,0;-1.2319,-3.0142,0;-2.2319,-3.0156,0;-1.7312,-3.5149,0;5.0545,-2.547,0;4.3114,-1.8778,0;5.0176,-1.8409,0;2.6104,.5996,0;1.6593,.9087,0;-2.3507,-1.0828,0;-2.8494,-1.9495,0;3.5375,3.4528,0;2.5865,3.7618,0;1.9684,1.8597,0;2.9194,1.5507,0;.433,1.25,0;3.4991,-4.1742,0;
Duplicates	DB11736
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011500-0000011749/DB11736.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011500-0000011749/DB11736.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011500-0000011749/DB11736.sdf