CompChem-Database: compound details

CompChem-Database: details for selected entry

DB02008 (2259)

Formula C₂₅H₂₆FN₅O₃

MW 463.51

InChIKey JHSHXKJSPVHPCJ-VEORKLDJNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 60

Number_Heavy_Atoms 34

Number_Rings 4

Number_Bonds 63

Rotat_Bonds 9

Unbranched_Chain 4

Chiral_Centers 0

ONatoms 8

HB_Donor 2

HB_Acceptor 4

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 8

Lipinski_Violations 0

XLogP3 0

XLogP 4.01

logP 3.496

PSA 101.78

MR 129.769

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -103.11778

PM7_Total_Energy_ev -5704.8203

PM7_Electronic_Energy_ev -50405.1457

PM7_Dipole_Debye 5.88358

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.981

PM7_LUMO_Energy_ev -0.406

PM7_COSMO_Area_square_ang 466.59

PM7_COSMO_Volue_cubic_ang 543.94

PM7_Electron_Affinity_ev 0.406

PM7_Ionization_Energy_ev 8.981

PM7_Energy_Gap_ev 8.575

PM7_Global_Hardness_ev 4.2875

PM7_Global_Softness_ev 0.23323615160349853

PM7_Chemical_Potential_ev -4.6935

PM7_Electronigativity_ev 4.6935

PM7_Back_Donation_Energy_ev -1.071875

PM7_Electrophilicity_ev 2.568972857142857

OPENEYE_Name ~{N}-[4-[[3-butyl-1-[(2-fluorophenyl)methyl]-2,6-dioxo-7~{H}-purin-8-yl]methyl]phenyl]acetamide

SMILES c1ccc(c(c1)Cn2c(=O)c3c(nc([nH]3)Cc4ccc(cc4)NC(=O)C)n(c2=O)CCCC)F

Canonical_SMILES CCCCn1c2nc([nH]c2c(=O)n(c1=O)Cc1ccccc1F)Cc1ccc(cc1)NC(=O)C

InChI 1/C25H26FN5O3/c1-3-4-13-30-23-22(24(33)31(25(30)34)15-18-7-5-6-8-20(18)26)28-21(29-23)14-17-9-11-19(12-10-17)27-16(2)32/h5-12H,3-4,13-15H2,1-2H3,(H,27,32)(H,28,29)/f/h27-28H

InChI_3D 1S/C25H26FN5O3/c1-3-4-13-30-23-22(24(33)31(25(30)34)15-18-7-5-6-8-20(18)26)28-21(29-23)14-17-9-11-19(12-10-17)27-16(2)32/h5-12H,3-4,13-15H2,1-2H3,(H,27,32)(H,28,29)

AuxInfo 1/1/N:20,19,23,24,1,2,3,8,4,5,6,7,25,21,22,18,9,10,11,12,15,13,14,16,17,34,30,27,26,28,29,33,31,32/E:(9,10)(11,12)/F:m/E:m/rA:60nCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNOOOFHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;d4;s5;s2;s4d5;d3;s6d7;d8s10;;d13;;s13;;;s18;;s9s15;s10;s20;s23;s24;s14d15;s13s15;s14s17s25;s16s17s22;s11s18;d16;d17;d18;s12;s1;s2;s3;s4;s5;s6;s7;s8;s19;s19;s19;s20;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;s27;s30;/rC:-4.3381,.4768,0;-4.3468,1.4768,0;-3.4705,-.0206,0;4.9152,-.1439,0;4.9154,-1.8789,0;5.9204,-.1438,0;5.9206,-1.8788,0;-3.4792,1.9845,0;4.4178,-1.0114,0;-2.603,.4871,0;6.4282,-1.0113,0;-2.6029,1.4922,0;.868,-.5079,0;.868,-1.515,0;2.4178,-1.0115,0;;-.868,-1.5137,0;7.9281,-.1452,0;7.4281,.7208,0;-.0023,-6.0116,0;3.4178,-1.0114,0;-1.7355,-.0104,0;-.0017,-5.0116,0;-.0011,-4.0116,0;-.0006,-3.0116,0;1.8258,-1.8263,0;1.8258,-.1969,0;0,-2.0116,0;-.868,-.5079,0;7.4282,-1.0112,0;0,1,0;-1.7333,-2.0149,0;8.9281,-.1451,0;-1.7398,1.9973,0;-4.7696,.2243,0;-4.7816,1.7236,0;-3.4683,-.5206,0;4.6646,.2888,0;4.6647,-2.3115,0;6.1691,.29,0;6.1693,-2.3125,0;-3.4837,2.4845,0;7.8611,.9709,0;6.9951,.4708,0;7.1781,1.1538,0;.4977,-6.0119,0;-.5023,-6.0113,0;-.0025,-6.5116,0;3.4178,-1.5114,0;3.4178,-.5114,0;-1.4867,.4233,0;-1.9842,-.4442,0;-.5017,-5.0113,0;.4983,-5.0119,0;-.5011,-4.0113,0;.4989,-4.0119,0;-.5006,-3.0113,0;.4994,-3.0119,0;1.9803,.2786,0;7.6782,-1.4442,0;

Duplicates DB02008

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002000-0000002249/DB02008.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002000-0000002249/DB02008.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002000-0000002249/DB02008.sdf

Formula	C₂₅H₂₆FN₅O₃
MW	463.51
InChIKey	JHSHXKJSPVHPCJ-VEORKLDJNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	60
Number_Heavy_Atoms	34
Number_Rings	4
Number_Bonds	63
Rotat_Bonds	9
Unbranched_Chain	4
Chiral_Centers	0
ONatoms	8
HB_Donor	2
HB_Acceptor	4
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	8
Lipinski_Violations	0
XLogP3	0
XLogP	4.01
logP	3.496
PSA	101.78
MR	129.769
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-103.11778
PM7_Total_Energy_ev	-5704.8203
PM7_Electronic_Energy_ev	-50405.1457
PM7_Dipole_Debye	5.88358
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.981
PM7_LUMO_Energy_ev	-0.406
PM7_COSMO_Area_square_ang	466.59
PM7_COSMO_Volue_cubic_ang	543.94
PM7_Electron_Affinity_ev	0.406
PM7_Ionization_Energy_ev	8.981
PM7_Energy_Gap_ev	8.575
PM7_Global_Hardness_ev	4.2875
PM7_Global_Softness_ev	0.23323615160349853
PM7_Chemical_Potential_ev	-4.6935
PM7_Electronigativity_ev	4.6935
PM7_Back_Donation_Energy_ev	-1.071875
PM7_Electrophilicity_ev	2.568972857142857
OPENEYE_Name	~{N}-[4-[[3-butyl-1-[(2-fluorophenyl)methyl]-2,6-dioxo-7~{H}-purin-8-yl]methyl]phenyl]acetamide
SMILES	c1ccc(c(c1)Cn2c(=O)c3c(nc([nH]3)Cc4ccc(cc4)NC(=O)C)n(c2=O)CCCC)F
Canonical_SMILES	CCCCn1c2nc([nH]c2c(=O)n(c1=O)Cc1ccccc1F)Cc1ccc(cc1)NC(=O)C
InChI	1/C25H26FN5O3/c1-3-4-13-30-23-22(24(33)31(25(30)34)15-18-7-5-6-8-20(18)26)28-21(29-23)14-17-9-11-19(12-10-17)27-16(2)32/h5-12H,3-4,13-15H2,1-2H3,(H,27,32)(H,28,29)/f/h27-28H
InChI_3D	1S/C25H26FN5O3/c1-3-4-13-30-23-22(24(33)31(25(30)34)15-18-7-5-6-8-20(18)26)28-21(29-23)14-17-9-11-19(12-10-17)27-16(2)32/h5-12H,3-4,13-15H2,1-2H3,(H,27,32)(H,28,29)
AuxInfo	1/1/N:20,19,23,24,1,2,3,8,4,5,6,7,25,21,22,18,9,10,11,12,15,13,14,16,17,34,30,27,26,28,29,33,31,32/E:(9,10)(11,12)/F:m/E:m/rA:60nCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNOOOFHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;d4;s5;s2;s4d5;d3;s6d7;d8s10;;d13;;s13;;;s18;;s9s15;s10;s20;s23;s24;s14d15;s13s15;s14s17s25;s16s17s22;s11s18;d16;d17;d18;s12;s1;s2;s3;s4;s5;s6;s7;s8;s19;s19;s19;s20;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;s27;s30;/rC:-4.3381,.4768,0;-4.3468,1.4768,0;-3.4705,-.0206,0;4.9152,-.1439,0;4.9154,-1.8789,0;5.9204,-.1438,0;5.9206,-1.8788,0;-3.4792,1.9845,0;4.4178,-1.0114,0;-2.603,.4871,0;6.4282,-1.0113,0;-2.6029,1.4922,0;.868,-.5079,0;.868,-1.515,0;2.4178,-1.0115,0;;-.868,-1.5137,0;7.9281,-.1452,0;7.4281,.7208,0;-.0023,-6.0116,0;3.4178,-1.0114,0;-1.7355,-.0104,0;-.0017,-5.0116,0;-.0011,-4.0116,0;-.0006,-3.0116,0;1.8258,-1.8263,0;1.8258,-.1969,0;0,-2.0116,0;-.868,-.5079,0;7.4282,-1.0112,0;0,1,0;-1.7333,-2.0149,0;8.9281,-.1451,0;-1.7398,1.9973,0;-4.7696,.2243,0;-4.7816,1.7236,0;-3.4683,-.5206,0;4.6646,.2888,0;4.6647,-2.3115,0;6.1691,.29,0;6.1693,-2.3125,0;-3.4837,2.4845,0;7.8611,.9709,0;6.9951,.4708,0;7.1781,1.1538,0;.4977,-6.0119,0;-.5023,-6.0113,0;-.0025,-6.5116,0;3.4178,-1.5114,0;3.4178,-.5114,0;-1.4867,.4233,0;-1.9842,-.4442,0;-.5017,-5.0113,0;.4983,-5.0119,0;-.5011,-4.0113,0;.4989,-4.0119,0;-.5006,-3.0113,0;.4994,-3.0119,0;1.9803,.2786,0;7.6782,-1.4442,0;
Duplicates	DB02008
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002000-0000002249/DB02008.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002000-0000002249/DB02008.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002000-0000002249/DB02008.sdf