CompChem-Database: compound details

CompChem-Database: details for selected entry

DB02934 (3211)

Formula C₁₂H₁₆N₄O₄

MW 280.28

InChIKey XJZDIUOABWMPLZ-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 36

Number_Heavy_Atoms 20

Number_Rings 3

Number_Bonds 38

Rotat_Bonds 5

Unbranched_Chain 1

Chiral_Centers 5

ONatoms 8

HB_Donor 3

HB_Acceptor 6

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 7

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 8

Lipinski_Violations 0

XLogP3 0

XLogP -0.95

logP -0.8653

PSA 113.52

MR 68.0424

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -99.65854

PM7_Total_Energy_ev -3614.69353

PM7_Electronic_Energy_ev -25442.85698

PM7_Dipole_Debye 4.78589

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.89

PM7_LUMO_Energy_ev -1.002

PM7_COSMO_Area_square_ang 279.9

PM7_COSMO_Volue_cubic_ang 316.28

PM7_Electron_Affinity_ev 1.002

PM7_Ionization_Energy_ev 9.89

PM7_Energy_Gap_ev 8.888

PM7_Global_Hardness_ev 4.444

PM7_Global_Softness_ev 0.22502250225022502

PM7_Chemical_Potential_ev -5.446

PM7_Electronigativity_ev 5.446

PM7_Back_Donation_Energy_ev -1.111

PM7_Electrophilicity_ev 3.3369617461746173

OPENEYE_Name (2~{R},3~{S},4~{R},5~{R})-2-[(1~{S})-1-hydroxyethyl]-5-(6-methylpurin-9-yl)tetrahydrofuran-3,4-diol

SMILES c1nc(c2c(n1)n(cn2)C3C(C(C(O3)C(C)O)O)O)C

Canonical_SMILES C[C@@H]([C@H]1O[C@H]([C@@H]([C@@H]1O)O)n1cnc2c1ncnc2C)O

InChI 1/C12H16N4O4/c1-5-7-11(14-3-13-5)16(4-15-7)12-9(19)8(18)10(20-12)6(2)17/h3-4,6,8-10,12,17-19H,1-2H3

InChI_3D 1S/C12H16N4O4/c1-5-7-11(14-3-13-5)16(4-15-7)12-9(19)8(18)10(20-12)6(2)17/h3-4,6,8-10,12,17-19H,1-2H3/t6-,8-,9+,10+,12+/m0/s1

AuxInfo 1/0/N:10,11,1,2,4,12,3,6,7,8,5,9,13,14,15,16,20,18,19,17/rA:36cCCCCCCCCCCCCNNNNOOOOHHHHHHHHHHHHHHHH/rB:;;d3;s3;;s6;s6;s7;s4;;s8s11;d1s4;s1d5;d2s3;s2s5s9;s8s9;s6;s7;s12;s1;s2;s6;s7;s8;s9;s10;s10;s10;s11;s11;s11;s12;s18;s19;s20;/rC:-.868,-1.5137,0;2.4178,-1.0115,0;.868,-.5079,0;;.868,-1.515,0;3.2201,-3.9826,0;2.2408,-3.7733,0;3.7188,-3.1159,0;2.1348,-2.7774,0;0,1,0;5.3362,-4.2923,0;4.5275,-3.7041,0;-.868,-.5079,0;0,-2.0116,0;1.8258,-.1969,0;1.8258,-1.8263,0;3.0528,-2.3694,0;2.679,-5.6469,0;.4908,-3.7742,0;5.1157,-2.8954,0;-1.3007,-1.7643,0;2.9178,-1.0115,0;3.677,-4.1857,0;2.1883,-4.2706,0;4.0543,-2.7452,0;1.6458,-2.8816,0;-.5,1,0;.5,1,0;0,1.5,0;5.6303,-3.888,0;5.7406,-4.5864,0;5.0421,-4.6967,0;4.2334,-4.1085,0;3.0134,-6.0185,0;.241,-4.2073,0;4.9126,-2.4385,0;

Duplicates DB02934;DB03952

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002750-0000002999/DB02934.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002750-0000002999/DB02934.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002750-0000002999/DB02934.sdf

Formula	C₁₂H₁₆N₄O₄
MW	280.28
InChIKey	XJZDIUOABWMPLZ-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	36
Number_Heavy_Atoms	20
Number_Rings	3
Number_Bonds	38
Rotat_Bonds	5
Unbranched_Chain	1
Chiral_Centers	5
ONatoms	8
HB_Donor	3
HB_Acceptor	6
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	7
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	8
Lipinski_Violations	0
XLogP3	0
XLogP	-0.95
logP	-0.8653
PSA	113.52
MR	68.0424
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-99.65854
PM7_Total_Energy_ev	-3614.69353
PM7_Electronic_Energy_ev	-25442.85698
PM7_Dipole_Debye	4.78589
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.89
PM7_LUMO_Energy_ev	-1.002
PM7_COSMO_Area_square_ang	279.9
PM7_COSMO_Volue_cubic_ang	316.28
PM7_Electron_Affinity_ev	1.002
PM7_Ionization_Energy_ev	9.89
PM7_Energy_Gap_ev	8.888
PM7_Global_Hardness_ev	4.444
PM7_Global_Softness_ev	0.22502250225022502
PM7_Chemical_Potential_ev	-5.446
PM7_Electronigativity_ev	5.446
PM7_Back_Donation_Energy_ev	-1.111
PM7_Electrophilicity_ev	3.3369617461746173
OPENEYE_Name	(2~{R},3~{S},4~{R},5~{R})-2-[(1~{S})-1-hydroxyethyl]-5-(6-methylpurin-9-yl)tetrahydrofuran-3,4-diol
SMILES	c1nc(c2c(n1)n(cn2)C3C(C(C(O3)C(C)O)O)O)C
Canonical_SMILES	C[C@@H]([C@H]1O[C@H]([C@@H]([C@@H]1O)O)n1cnc2c1ncnc2C)O
InChI	1/C12H16N4O4/c1-5-7-11(14-3-13-5)16(4-15-7)12-9(19)8(18)10(20-12)6(2)17/h3-4,6,8-10,12,17-19H,1-2H3
InChI_3D	1S/C12H16N4O4/c1-5-7-11(14-3-13-5)16(4-15-7)12-9(19)8(18)10(20-12)6(2)17/h3-4,6,8-10,12,17-19H,1-2H3/t6-,8-,9+,10+,12+/m0/s1
AuxInfo	1/0/N:10,11,1,2,4,12,3,6,7,8,5,9,13,14,15,16,20,18,19,17/rA:36cCCCCCCCCCCCCNNNNOOOOHHHHHHHHHHHHHHHH/rB:;;d3;s3;;s6;s6;s7;s4;;s8s11;d1s4;s1d5;d2s3;s2s5s9;s8s9;s6;s7;s12;s1;s2;s6;s7;s8;s9;s10;s10;s10;s11;s11;s11;s12;s18;s19;s20;/rC:-.868,-1.5137,0;2.4178,-1.0115,0;.868,-.5079,0;;.868,-1.515,0;3.2201,-3.9826,0;2.2408,-3.7733,0;3.7188,-3.1159,0;2.1348,-2.7774,0;0,1,0;5.3362,-4.2923,0;4.5275,-3.7041,0;-.868,-.5079,0;0,-2.0116,0;1.8258,-.1969,0;1.8258,-1.8263,0;3.0528,-2.3694,0;2.679,-5.6469,0;.4908,-3.7742,0;5.1157,-2.8954,0;-1.3007,-1.7643,0;2.9178,-1.0115,0;3.677,-4.1857,0;2.1883,-4.2706,0;4.0543,-2.7452,0;1.6458,-2.8816,0;-.5,1,0;.5,1,0;0,1.5,0;5.6303,-3.888,0;5.7406,-4.5864,0;5.0421,-4.6967,0;4.2334,-4.1085,0;3.0134,-6.0185,0;.241,-4.2073,0;4.9126,-2.4385,0;
Duplicates	DB02934;DB03952
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002750-0000002999/DB02934.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002750-0000002999/DB02934.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002750-0000002999/DB02934.sdf