CompChem-Database: compound details

CompChem-Database: details for selected entry

DB03273 (3551)

Formula C₁₀H₁₁N₅O₄

MW 265.23

InChIKey MIAZJCOESMXYNJ-QMLCPYSLNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 30

Number_Heavy_Atoms 19

Number_Rings 3

Number_Bonds 32

Rotat_Bonds 4

Unbranched_Chain 2

Chiral_Centers 3

ONatoms 9

HB_Donor 3

HB_Acceptor 6

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 7

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 9

Lipinski_Violations 0

XLogP3 0

XLogP -2.14

logP -1.1906

PSA 136.38

MR 61.712

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -71.4697

PM7_Total_Energy_ev -3487.38207

PM7_Electronic_Energy_ev -22280.15449

PM7_Dipole_Debye 2.27783

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.212

PM7_LUMO_Energy_ev -0.685

PM7_COSMO_Area_square_ang 259.49

PM7_COSMO_Volue_cubic_ang 279.68

PM7_Electron_Affinity_ev 0.685

PM7_Ionization_Energy_ev 9.212

PM7_Energy_Gap_ev 8.527

PM7_Global_Hardness_ev 4.2635

PM7_Global_Softness_ev 0.23454907939486339

PM7_Chemical_Potential_ev -4.9485

PM7_Electronigativity_ev 4.9485

PM7_Back_Donation_Energy_ev -1.065875

PM7_Electrophilicity_ev 2.8717781458895275

OPENEYE_Name (2~{R},4~{S},5~{R})-5-(6-aminopurin-9-yl)-4-hydroxy-2-(hydroxymethyl)tetrahydrofuran-3-one

SMILES c1nc2c(c(n1)N)ncn2C3C(C(=O)C(O3)CO)O

Canonical_SMILES OC[C@H]1O[C@H]([C@@H](C1=O)O)n1cnc2c1ncnc2N

InChI 1/C10H11N5O4/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(18)6(17)4(1-16)19-10/h2-4,7,10,16,18H,1H2,(H2,11,12,13)/f/h11H2

InChI_3D 1S/C10H11N5O4/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(18)6(17)4(1-16)19-10/h2-4,7,10,16,18H,1H2,(H2,11,12,13)/t4-,7-,10-/m1/s1

AuxInfo 1/1/N:10,1,2,8,3,6,7,5,4,9,15,12,11,13,14,19,16,18,17/F:m/rA:30cCCCCCCCCCCNNNNNOOOOHHHHHHHHHHH/rB:;;d3;s3;;s6;s6;s7;s8;d1s4;s1d5;d2s3;s2s4s9;s5;d6;s8s9;s7;s10;s1;s2;s7;s8;s9;s10;s10;s15;s15;s18;s19;/rC:-.868,-1.5137,0;2.4178,-1.0115,0;.868,-.5079,0;.868,-1.515,0;;1.965,-4.3904,0;2.6343,-3.6455,0;1.0521,-3.9822,0;2.1348,-2.7774,0;.512,-5.6468,0;0,-2.0116,0;-.868,-.5079,0;1.8258,-.1969,0;1.8258,-1.8263,0;0,1,0;2.1726,-5.3686,0;1.1523,-2.9869,0;4.0507,-2.6177,0;.2034,-6.598,0;-1.3007,-1.7643,0;2.9178,-1.0115,0;2.969,-4.017,0;.5628,-3.8795,0;2.5917,-2.5743,0;.9876,-5.8011,0;.0365,-5.4925,0;-.433,1.25,0;.433,1.25,0;4.5074,-2.8213,0;.5381,-6.9694,0;

Duplicates DB03273

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003250-0000003499/DB03273.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003250-0000003499/DB03273.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003250-0000003499/DB03273.sdf

Formula	C₁₀H₁₁N₅O₄
MW	265.23
InChIKey	MIAZJCOESMXYNJ-QMLCPYSLNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	30
Number_Heavy_Atoms	19
Number_Rings	3
Number_Bonds	32
Rotat_Bonds	4
Unbranched_Chain	2
Chiral_Centers	3
ONatoms	9
HB_Donor	3
HB_Acceptor	6
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	7
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	9
Lipinski_Violations	0
XLogP3	0
XLogP	-2.14
logP	-1.1906
PSA	136.38
MR	61.712
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-71.4697
PM7_Total_Energy_ev	-3487.38207
PM7_Electronic_Energy_ev	-22280.15449
PM7_Dipole_Debye	2.27783
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.212
PM7_LUMO_Energy_ev	-0.685
PM7_COSMO_Area_square_ang	259.49
PM7_COSMO_Volue_cubic_ang	279.68
PM7_Electron_Affinity_ev	0.685
PM7_Ionization_Energy_ev	9.212
PM7_Energy_Gap_ev	8.527
PM7_Global_Hardness_ev	4.2635
PM7_Global_Softness_ev	0.23454907939486339
PM7_Chemical_Potential_ev	-4.9485
PM7_Electronigativity_ev	4.9485
PM7_Back_Donation_Energy_ev	-1.065875
PM7_Electrophilicity_ev	2.8717781458895275
OPENEYE_Name	(2~{R},4~{S},5~{R})-5-(6-aminopurin-9-yl)-4-hydroxy-2-(hydroxymethyl)tetrahydrofuran-3-one
SMILES	c1nc2c(c(n1)N)ncn2C3C(C(=O)C(O3)CO)O
Canonical_SMILES	OC[C@H]1O[C@H]([C@@H](C1=O)O)n1cnc2c1ncnc2N
InChI	1/C10H11N5O4/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(18)6(17)4(1-16)19-10/h2-4,7,10,16,18H,1H2,(H2,11,12,13)/f/h11H2
InChI_3D	1S/C10H11N5O4/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(18)6(17)4(1-16)19-10/h2-4,7,10,16,18H,1H2,(H2,11,12,13)/t4-,7-,10-/m1/s1
AuxInfo	1/1/N:10,1,2,8,3,6,7,5,4,9,15,12,11,13,14,19,16,18,17/F:m/rA:30cCCCCCCCCCCNNNNNOOOOHHHHHHHHHHH/rB:;;d3;s3;;s6;s6;s7;s8;d1s4;s1d5;d2s3;s2s4s9;s5;d6;s8s9;s7;s10;s1;s2;s7;s8;s9;s10;s10;s15;s15;s18;s19;/rC:-.868,-1.5137,0;2.4178,-1.0115,0;.868,-.5079,0;.868,-1.515,0;;1.965,-4.3904,0;2.6343,-3.6455,0;1.0521,-3.9822,0;2.1348,-2.7774,0;.512,-5.6468,0;0,-2.0116,0;-.868,-.5079,0;1.8258,-.1969,0;1.8258,-1.8263,0;0,1,0;2.1726,-5.3686,0;1.1523,-2.9869,0;4.0507,-2.6177,0;.2034,-6.598,0;-1.3007,-1.7643,0;2.9178,-1.0115,0;2.969,-4.017,0;.5628,-3.8795,0;2.5917,-2.5743,0;.9876,-5.8011,0;.0365,-5.4925,0;-.433,1.25,0;.433,1.25,0;4.5074,-2.8213,0;.5381,-6.9694,0;
Duplicates	DB03273
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003250-0000003499/DB03273.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003250-0000003499/DB03273.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003250-0000003499/DB03273.sdf