CompChem-Database: compound details

CompChem-Database: details for selected entry

DB03899 (4195)

Formula C₁₇H₂₁N₅O

MW 311.39

InChIKey NVYATAJRTRFKSW-DZQCGVKKNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 44

Number_Heavy_Atoms 23

Number_Rings 3

Number_Bonds 46

Rotat_Bonds 6

Unbranched_Chain 4

Chiral_Centers 0

ONatoms 6

HB_Donor 1

HB_Acceptor 3

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 3.06

logP 3.3892

PSA 78.85

MR 91.3554

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 29.40033

PM7_Total_Energy_ev -3597.26916

PM7_Electronic_Energy_ev -28268.16976

PM7_Dipole_Debye 4.47635

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.789

PM7_LUMO_Energy_ev -0.251

PM7_COSMO_Area_square_ang 331.01

PM7_COSMO_Volue_cubic_ang 388.83

PM7_Electron_Affinity_ev 0.251

PM7_Ionization_Energy_ev 8.789

PM7_Energy_Gap_ev 8.538

PM7_Global_Hardness_ev 4.269

PM7_Global_Softness_ev 0.23424689622862496

PM7_Chemical_Potential_ev -4.52

PM7_Electronigativity_ev 4.52

PM7_Back_Donation_Energy_ev -1.06725

PM7_Electrophilicity_ev 2.39287889435465

OPENEYE_Name 9-butyl-8-[(4-methoxyphenyl)methyl]purin-6-amine

SMILES c1cc(ccc1Cc2nc3c(n2CCCC)ncnc3N)OC

Canonical_SMILES CCCCn1c(Cc2ccc(cc2)OC)nc2c1ncnc2N

InChI 1/C17H21N5O/c1-3-4-9-22-14(10-12-5-7-13(23-2)8-6-12)21-15-16(18)19-11-20-17(15)22/h5-8,11H,3-4,9-10H2,1-2H3,(H2,18,19,20)/f/h18H2

InChI_3D 1S/C17H21N5O/c1-3-4-9-22-14(10-12-5-7-13(23-2)8-6-12)21-15-16(18)19-11-20-17(15)22/h5-8,11H,3-4,9-10H2,1-2H3,(H2,18,19,20)

AuxInfo 1/1/N:12,13,15,16,1,2,3,4,17,14,5,6,8,11,7,10,9,22,19,18,20,21,23/E:(5,6)(7,8)/F:m/E:m/rA:44nCCCCCCCCCCCCCCCCCNNNNNOHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;;s1d2;;s3d4;d7;s7;;;;s6s11;s12;s15;s16;d5s9;s5d10;s7d11;s9s11s17;s10;s8s13;s1;s2;s3;s4;s5;s12;s12;s12;s13;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s22;s22;/rC:4.9152,-.1439,0;4.9154,-1.8789,0;5.9204,-.1438,0;5.9206,-1.8788,0;-.868,-1.5137,0;4.4178,-1.0114,0;.868,-.5079,0;6.4282,-1.0113,0;.868,-1.515,0;;2.4178,-1.0115,0;3.0617,-5.6306,0;7.9281,-.1452,0;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;7.4282,-1.0112,0;4.6646,.2888,0;4.6647,-2.3115,0;6.1691,.29,0;6.1693,-2.3125,0;-1.3007,-1.7643,0;3.5372,-5.4761,0;2.5861,-5.7851,0;3.2162,-6.1061,0;7.4951,.1048,0;8.3612,-.3951,0;8.1781,.2879,0;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 DB03899

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003750-0000003999/DB03899.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003750-0000003999/DB03899.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003750-0000003999/DB03899.sdf

Formula	C₁₇H₂₁N₅O
MW	311.39
InChIKey	NVYATAJRTRFKSW-DZQCGVKKNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	44
Number_Heavy_Atoms	23
Number_Rings	3
Number_Bonds	46
Rotat_Bonds	6
Unbranched_Chain	4
Chiral_Centers	0
ONatoms	6
HB_Donor	1
HB_Acceptor	3
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	3.06
logP	3.3892
PSA	78.85
MR	91.3554
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	29.40033
PM7_Total_Energy_ev	-3597.26916
PM7_Electronic_Energy_ev	-28268.16976
PM7_Dipole_Debye	4.47635
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.789
PM7_LUMO_Energy_ev	-0.251
PM7_COSMO_Area_square_ang	331.01
PM7_COSMO_Volue_cubic_ang	388.83
PM7_Electron_Affinity_ev	0.251
PM7_Ionization_Energy_ev	8.789
PM7_Energy_Gap_ev	8.538
PM7_Global_Hardness_ev	4.269
PM7_Global_Softness_ev	0.23424689622862496
PM7_Chemical_Potential_ev	-4.52
PM7_Electronigativity_ev	4.52
PM7_Back_Donation_Energy_ev	-1.06725
PM7_Electrophilicity_ev	2.39287889435465
OPENEYE_Name	9-butyl-8-[(4-methoxyphenyl)methyl]purin-6-amine
SMILES	c1cc(ccc1Cc2nc3c(n2CCCC)ncnc3N)OC
Canonical_SMILES	CCCCn1c(Cc2ccc(cc2)OC)nc2c1ncnc2N
InChI	1/C17H21N5O/c1-3-4-9-22-14(10-12-5-7-13(23-2)8-6-12)21-15-16(18)19-11-20-17(15)22/h5-8,11H,3-4,9-10H2,1-2H3,(H2,18,19,20)/f/h18H2
InChI_3D	1S/C17H21N5O/c1-3-4-9-22-14(10-12-5-7-13(23-2)8-6-12)21-15-16(18)19-11-20-17(15)22/h5-8,11H,3-4,9-10H2,1-2H3,(H2,18,19,20)
AuxInfo	1/1/N:12,13,15,16,1,2,3,4,17,14,5,6,8,11,7,10,9,22,19,18,20,21,23/E:(5,6)(7,8)/F:m/E:m/rA:44nCCCCCCCCCCCCCCCCCNNNNNOHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;;s1d2;;s3d4;d7;s7;;;;s6s11;s12;s15;s16;d5s9;s5d10;s7d11;s9s11s17;s10;s8s13;s1;s2;s3;s4;s5;s12;s12;s12;s13;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s22;s22;/rC:4.9152,-.1439,0;4.9154,-1.8789,0;5.9204,-.1438,0;5.9206,-1.8788,0;-.868,-1.5137,0;4.4178,-1.0114,0;.868,-.5079,0;6.4282,-1.0113,0;.868,-1.515,0;;2.4178,-1.0115,0;3.0617,-5.6306,0;7.9281,-.1452,0;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;7.4282,-1.0112,0;4.6646,.2888,0;4.6647,-2.3115,0;6.1691,.29,0;6.1693,-2.3125,0;-1.3007,-1.7643,0;3.5372,-5.4761,0;2.5861,-5.7851,0;3.2162,-6.1061,0;7.4951,.1048,0;8.3612,-.3951,0;8.1781,.2879,0;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	DB03899
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003750-0000003999/DB03899.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003750-0000003999/DB03899.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003750-0000003999/DB03899.sdf