CompChem-Database: compound details

CompChem-Database: details for selected entry

DB08436 (8038)

Formula C₁₇H₁₉N₅O₂

MW 325.37

InChIKey JCDXXNIRWRRGBX-DZQCGVKKNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 43

Number_Heavy_Atoms 24

Number_Rings 4

Number_Bonds 46

Rotat_Bonds 5

Unbranched_Chain 4

Chiral_Centers 0

ONatoms 7

HB_Donor 1

HB_Acceptor 3

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP 2.93

logP 3.1093

PSA 88.08

MR 90.9264

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 10.61631

PM7_Total_Energy_ev -3864.9284

PM7_Electronic_Energy_ev -30286.26053

PM7_Dipole_Debye 3.28051

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.852

PM7_LUMO_Energy_ev -0.332

PM7_COSMO_Area_square_ang 326.05

PM7_COSMO_Volue_cubic_ang 388.33

PM7_Electron_Affinity_ev 0.332

PM7_Ionization_Energy_ev 8.852

PM7_Energy_Gap_ev 8.52

PM7_Global_Hardness_ev 4.26

PM7_Global_Softness_ev 0.2347417840375587

PM7_Chemical_Potential_ev -4.592

PM7_Electronigativity_ev 4.592

PM7_Back_Donation_Energy_ev -1.065

PM7_Electrophilicity_ev 2.474937089201878

OPENEYE_Name 8-(1,3-benzodioxol-5-ylmethyl)-9-butyl-purin-6-amine

SMILES c1cc2c(cc1Cc3nc4c(n3CCCC)ncnc4N)OCO2

Canonical_SMILES CCCCn1c(Cc2ccc3c(c2)OCO3)nc2c1ncnc2N

InChI 1/C17H19N5O2/c1-2-3-6-22-14(21-15-16(18)19-9-20-17(15)22)8-11-4-5-12-13(7-11)24-10-23-12/h4-5,7,9H,2-3,6,8,10H2,1H3,(H2,18,19,20)/f/h18H2

InChI_3D 1S/C17H19N5O2/c1-2-3-6-22-14(21-15-16(18)19-9-20-17(15)22)8-11-4-5-12-13(7-11)24-10-23-12/h4-5,7,9H,2-3,6,8,10H2,1H3,(H2,18,19,20)

AuxInfo 1/1/N:13,15,16,1,2,17,3,14,4,12,5,7,8,11,6,10,9,22,19,18,20,21,23,24/F:m/rA:43nCCCCCCCCCCCCCCCCCNNNNNOOHHHHHHHHHHHHHHHHHHH/rB:d1;;;s1d3;;s2;s3d7;d6;s6;;;;s5s11;s13;s15;s16;d4s9;s4d10;s6d11;s9s11s17;s10;s7s12;s8s12;s1;s2;s3;s4;s12;s12;s13;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s22;s22;/rC:4.9219,-.141,0;5.9275,-.1365,0;4.9194,-1.8773,0;-.868,-1.5137,0;4.4178,-1.0114,0;.868,-.5079,0;6.4241,-1.011,0;5.9194,-1.8825,0;.868,-1.515,0;;2.4178,-1.0115,0;7.5129,-2.2235,0;3.0617,-5.6306,0;3.4178,-1.0114,0;2.7527,-4.6795,0;2.4437,-3.7284,0;2.1348,-2.7774,0;0,-2.0116,0;-.868,-.5079,0;1.8258,-.1969,0;1.8258,-1.8263,0;0,1,0;7.4088,-1.2219,0;6.5922,-2.6319,0;4.6712,.2916,0;6.1781,.2962,0;4.6686,-2.3098,0;-1.3007,-1.7643,0;8.0021,-2.1202,0;7.6667,-2.6993,0;3.5372,-5.4761,0;2.5861,-5.7851,0;3.2162,-6.1061,0;3.4178,-1.5114,0;3.4178,-.5114,0;2.2772,-4.834,0;3.2282,-4.525,0;1.9682,-3.8829,0;2.9193,-3.574,0;1.6592,-2.9319,0;2.6103,-2.6229,0;-.433,1.25,0;.433,1.25,0;

Duplicates DB08436

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008250-0000008499/DB08436.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008250-0000008499/DB08436.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008250-0000008499/DB08436.sdf

Formula	C₁₇H₁₉N₅O₂
MW	325.37
InChIKey	JCDXXNIRWRRGBX-DZQCGVKKNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	43
Number_Heavy_Atoms	24
Number_Rings	4
Number_Bonds	46
Rotat_Bonds	5
Unbranched_Chain	4
Chiral_Centers	0
ONatoms	7
HB_Donor	1
HB_Acceptor	3
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	2.93
logP	3.1093
PSA	88.08
MR	90.9264
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	10.61631
PM7_Total_Energy_ev	-3864.9284
PM7_Electronic_Energy_ev	-30286.26053
PM7_Dipole_Debye	3.28051
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.852
PM7_LUMO_Energy_ev	-0.332
PM7_COSMO_Area_square_ang	326.05
PM7_COSMO_Volue_cubic_ang	388.33
PM7_Electron_Affinity_ev	0.332
PM7_Ionization_Energy_ev	8.852
PM7_Energy_Gap_ev	8.52
PM7_Global_Hardness_ev	4.26
PM7_Global_Softness_ev	0.2347417840375587
PM7_Chemical_Potential_ev	-4.592
PM7_Electronigativity_ev	4.592
PM7_Back_Donation_Energy_ev	-1.065
PM7_Electrophilicity_ev	2.474937089201878
OPENEYE_Name	8-(1,3-benzodioxol-5-ylmethyl)-9-butyl-purin-6-amine
SMILES	c1cc2c(cc1Cc3nc4c(n3CCCC)ncnc4N)OCO2
Canonical_SMILES	CCCCn1c(Cc2ccc3c(c2)OCO3)nc2c1ncnc2N
InChI	1/C17H19N5O2/c1-2-3-6-22-14(21-15-16(18)19-9-20-17(15)22)8-11-4-5-12-13(7-11)24-10-23-12/h4-5,7,9H,2-3,6,8,10H2,1H3,(H2,18,19,20)/f/h18H2
InChI_3D	1S/C17H19N5O2/c1-2-3-6-22-14(21-15-16(18)19-9-20-17(15)22)8-11-4-5-12-13(7-11)24-10-23-12/h4-5,7,9H,2-3,6,8,10H2,1H3,(H2,18,19,20)
AuxInfo	1/1/N:13,15,16,1,2,17,3,14,4,12,5,7,8,11,6,10,9,22,19,18,20,21,23,24/F:m/rA:43nCCCCCCCCCCCCCCCCCNNNNNOOHHHHHHHHHHHHHHHHHHH/rB:d1;;;s1d3;;s2;s3d7;d6;s6;;;;s5s11;s13;s15;s16;d4s9;s4d10;s6d11;s9s11s17;s10;s7s12;s8s12;s1;s2;s3;s4;s12;s12;s13;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s22;s22;/rC:4.9219,-.141,0;5.9275,-.1365,0;4.9194,-1.8773,0;-.868,-1.5137,0;4.4178,-1.0114,0;.868,-.5079,0;6.4241,-1.011,0;5.9194,-1.8825,0;.868,-1.515,0;;2.4178,-1.0115,0;7.5129,-2.2235,0;3.0617,-5.6306,0;3.4178,-1.0114,0;2.7527,-4.6795,0;2.4437,-3.7284,0;2.1348,-2.7774,0;0,-2.0116,0;-.868,-.5079,0;1.8258,-.1969,0;1.8258,-1.8263,0;0,1,0;7.4088,-1.2219,0;6.5922,-2.6319,0;4.6712,.2916,0;6.1781,.2962,0;4.6686,-2.3098,0;-1.3007,-1.7643,0;8.0021,-2.1202,0;7.6667,-2.6993,0;3.5372,-5.4761,0;2.5861,-5.7851,0;3.2162,-6.1061,0;3.4178,-1.5114,0;3.4178,-.5114,0;2.2772,-4.834,0;3.2282,-4.525,0;1.9682,-3.8829,0;2.9193,-3.574,0;1.6592,-2.9319,0;2.6103,-2.6229,0;-.433,1.25,0;.433,1.25,0;
Duplicates	DB08436
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008250-0000008499/DB08436.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008250-0000008499/DB08436.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008250-0000008499/DB08436.sdf