CompChem-Database: compound details

CompChem-Database: details for selected entry

DB03267 (3547)

Formula C₂₁H₂₅N₅O₃

MW 395.46

InChIKey XFOWZKUTPKXWIE-PDJAEHLQNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 54

Number_Heavy_Atoms 29

Number_Rings 3

Number_Bonds 56

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 2.91

logP 2.4946

PSA 101.78

MR 114.464

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -65.42685

PM7_Total_Energy_ev -4734.09513

PM7_Electronic_Energy_ev -39079.44865

PM7_Dipole_Debye 5.02093

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.997

PM7_LUMO_Energy_ev -0.42

PM7_COSMO_Area_square_ang 429.72

PM7_COSMO_Volue_cubic_ang 480.44

PM7_Electron_Affinity_ev 0.42

PM7_Ionization_Energy_ev 8.997

PM7_Energy_Gap_ev 8.577

PM7_Global_Hardness_ev 4.2885

PM7_Global_Softness_ev 0.23318176518596245

PM7_Chemical_Potential_ev -4.7085

PM7_Electronigativity_ev 4.7085

PM7_Back_Donation_Energy_ev -1.072125

PM7_Electrophilicity_ev 2.5848166316894017

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

SMILES c1cc(ccc1Cc2nc3c([nH]2)c(=O)n(c(=O)n3CCCC)CC=C)NC(=O)C

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

InChI 1/C21H25N5O3/c1-4-6-12-25-19-18(20(28)26(11-5-2)21(25)29)23-17(24-19)13-15-7-9-16(10-8-15)22-14(3)27/h5,7-10H,2,4,6,11-13H2,1,3H3,(H,22,27)(H,23,24)/f/h22-23H

InChI_3D 1S/C21H25N5O3/c1-4-6-12-25-19-18(20(28)26(11-5-2)21(25)29)23-17(24-19)13-15-7-9-16(10-8-15)22-14(3)27/h5,7-10H,2,4,6,11-13H2,1,3H3,(H,22,27)(H,23,24)

AuxInfo 1/1/N:16,12,15,19,13,20,1,2,3,4,18,21,17,14,5,6,9,7,8,10,11,26,23,22,24,25,29,27,28/E:(7,8)(9,10)/F:m/E:m/rA:54nCCCCCCCCCCCCCCCCCCCCCNNNNNOOOHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;;d7;;s7;;;d12;;s14;;s5s9;s13;s16;s19;s20;s8d9;s7s9;s8s11s21;s10s11s18;s6s14;d10;d11;d14;s1;s2;s3;s4;s12;s12;s13;s15;s15;s15;s16;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s23;s26;/rC:4.9152,-.1439,0;4.9154,-1.8789,0;5.9204,-.1438,0;5.9206,-1.8788,0;4.4178,-1.0114,0;6.4282,-1.0113,0;.868,-.5079,0;.868,-1.515,0;2.4178,-1.0115,0;;-.868,-1.5137,0;-2.6059,1.487,0;-2.603,.4871,0;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;4.6646,.2888,0;4.6647,-2.3115,0;6.1691,.29,0;6.1693,-2.3125,0;-2.1736,1.7383,0;-3.0396,1.7358,0;-3.0352,.2358,0;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 DB03267

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003250-0000003499/DB03267.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003250-0000003499/DB03267.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003250-0000003499/DB03267.sdf

Formula	C₂₁H₂₅N₅O₃
MW	395.46
InChIKey	XFOWZKUTPKXWIE-PDJAEHLQNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	54
Number_Heavy_Atoms	29
Number_Rings	3
Number_Bonds	56
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	2.91
logP	2.4946
PSA	101.78
MR	114.464
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-65.42685
PM7_Total_Energy_ev	-4734.09513
PM7_Electronic_Energy_ev	-39079.44865
PM7_Dipole_Debye	5.02093
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.997
PM7_LUMO_Energy_ev	-0.42
PM7_COSMO_Area_square_ang	429.72
PM7_COSMO_Volue_cubic_ang	480.44
PM7_Electron_Affinity_ev	0.42
PM7_Ionization_Energy_ev	8.997
PM7_Energy_Gap_ev	8.577
PM7_Global_Hardness_ev	4.2885
PM7_Global_Softness_ev	0.23318176518596245
PM7_Chemical_Potential_ev	-4.7085
PM7_Electronigativity_ev	4.7085
PM7_Back_Donation_Energy_ev	-1.072125
PM7_Electrophilicity_ev	2.5848166316894017
OPENEYE_Name	~{N}-[4-[(1-allyl-3-butyl-2,6-dioxo-7~{H}-purin-8-yl)methyl]phenyl]acetamide
SMILES	c1cc(ccc1Cc2nc3c([nH]2)c(=O)n(c(=O)n3CCCC)CC=C)NC(=O)C
Canonical_SMILES	CCCCn1c2nc([nH]c2c(=O)n(c1=O)CC=C)Cc1ccc(cc1)NC(=O)C
InChI	1/C21H25N5O3/c1-4-6-12-25-19-18(20(28)26(11-5-2)21(25)29)23-17(24-19)13-15-7-9-16(10-8-15)22-14(3)27/h5,7-10H,2,4,6,11-13H2,1,3H3,(H,22,27)(H,23,24)/f/h22-23H
InChI_3D	1S/C21H25N5O3/c1-4-6-12-25-19-18(20(28)26(11-5-2)21(25)29)23-17(24-19)13-15-7-9-16(10-8-15)22-14(3)27/h5,7-10H,2,4,6,11-13H2,1,3H3,(H,22,27)(H,23,24)
AuxInfo	1/1/N:16,12,15,19,13,20,1,2,3,4,18,21,17,14,5,6,9,7,8,10,11,26,23,22,24,25,29,27,28/E:(7,8)(9,10)/F:m/E:m/rA:54nCCCCCCCCCCCCCCCCCCCCCNNNNNOOOHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;;d7;;s7;;;d12;;s14;;s5s9;s13;s16;s19;s20;s8d9;s7s9;s8s11s21;s10s11s18;s6s14;d10;d11;d14;s1;s2;s3;s4;s12;s12;s13;s15;s15;s15;s16;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s23;s26;/rC:4.9152,-.1439,0;4.9154,-1.8789,0;5.9204,-.1438,0;5.9206,-1.8788,0;4.4178,-1.0114,0;6.4282,-1.0113,0;.868,-.5079,0;.868,-1.515,0;2.4178,-1.0115,0;;-.868,-1.5137,0;-2.6059,1.487,0;-2.603,.4871,0;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;4.6646,.2888,0;4.6647,-2.3115,0;6.1691,.29,0;6.1693,-2.3125,0;-2.1736,1.7383,0;-3.0396,1.7358,0;-3.0352,.2358,0;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	DB03267
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003250-0000003499/DB03267.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003250-0000003499/DB03267.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003250-0000003499/DB03267.sdf