CompChem-Database: compound details

CompChem-Database: details for selected entry

DB12156 (9897)

Formula C₁₀H₁₃N₅O₃

MW 251.24

InChIKey OFEZSBMBBKLLBJ-QMLCPYSLNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 31

Number_Heavy_Atoms 18

Number_Rings 3

Number_Bonds 33

Rotat_Bonds 4

Unbranched_Chain 2

Chiral_Centers 3

ONatoms 8

HB_Donor 3

HB_Acceptor 5

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 6

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 8

Lipinski_Violations 0

XLogP3 0

XLogP -1.55

logP -0.3696

PSA 119.31

MR 61.512

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -53.1373

PM7_Total_Energy_ev -3219.73296

PM7_Electronic_Energy_ev -20850.22734

PM7_Dipole_Debye 3.65352

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.136

PM7_LUMO_Energy_ev -0.541

PM7_COSMO_Area_square_ang 255.7

PM7_COSMO_Volue_cubic_ang 277.86

PM7_Electron_Affinity_ev 0.541

PM7_Ionization_Energy_ev 9.136

PM7_Energy_Gap_ev 8.595

PM7_Global_Hardness_ev 4.2975

PM7_Global_Softness_ev 0.2326934264107039

PM7_Chemical_Potential_ev -4.8385

PM7_Electronigativity_ev 4.8385

PM7_Back_Donation_Energy_ev -1.074375

PM7_Electrophilicity_ev 2.7238024723676557

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

SMILES c1nc2c(c(n1)N)ncn2C3C(CC(O3)CO)O

Canonical_SMILES OC[C@@H]1C[C@H]([C@@H](O1)n1cnc2c1ncnc2N)O

InChI 1/C10H13N5O3/c11-8-7-9(13-3-12-8)15(4-14-7)10-6(17)1-5(2-16)18-10/h3-6,10,16-17H,1-2H2,(H2,11,12,13)/f/h11H2

InChI_3D 1S/C10H13N5O3/c11-8-7-9(13-3-12-8)15(4-14-7)10-6(17)1-5(2-16)18-10/h3-6,10,16-17H,1-2H2,(H2,11,12,13)/t5-,6+,10+/m0/s1

AuxInfo 1/1/N:6,10,1,2,8,7,3,5,4,9,15,12,11,13,14,18,17,16/F:m/rA:31cCCCCCCCCCCNNNNNOOOHHHHHHHHHHHHH/rB:;;d3;s3;;s6;s6;s7;s8;d1s4;s1d5;d2s3;s2s4s9;s5;s8s9;s7;s10;s1;s2;s6;s6;s7;s8;s9;s10;s10;s15;s15;s17;s18;/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;-.6605,-3.6225,0;0,-2.0116,0;-.868,-.5079,0;1.8258,-.1969,0;1.8258,-1.8263,0;0,1,0;1.1523,-2.9869,0;4.0507,-2.6177,0;-1.6392,-3.417,0;-1.3007,-1.7643,0;2.9178,-1.0115,0;2.3695,-4.6842,0;1.7146,-4.8232,0;2.969,-4.017,0;.8978,-4.4578,0;2.5917,-2.5743,0;-.7633,-4.1119,0;-.5577,-3.1332,0;-.433,1.25,0;.433,1.25,0;4.5074,-2.8213,0;-1.9728,-3.7894,0;

Duplicates DB12156

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012000-0000012249/DB12156.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012000-0000012249/DB12156.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012000-0000012249/DB12156.sdf

Formula	C₁₀H₁₃N₅O₃
MW	251.24
InChIKey	OFEZSBMBBKLLBJ-QMLCPYSLNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	31
Number_Heavy_Atoms	18
Number_Rings	3
Number_Bonds	33
Rotat_Bonds	4
Unbranched_Chain	2
Chiral_Centers	3
ONatoms	8
HB_Donor	3
HB_Acceptor	5
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	6
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	8
Lipinski_Violations	0
XLogP3	0
XLogP	-1.55
logP	-0.3696
PSA	119.31
MR	61.512
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-53.1373
PM7_Total_Energy_ev	-3219.73296
PM7_Electronic_Energy_ev	-20850.22734
PM7_Dipole_Debye	3.65352
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.136
PM7_LUMO_Energy_ev	-0.541
PM7_COSMO_Area_square_ang	255.7
PM7_COSMO_Volue_cubic_ang	277.86
PM7_Electron_Affinity_ev	0.541
PM7_Ionization_Energy_ev	9.136
PM7_Energy_Gap_ev	8.595
PM7_Global_Hardness_ev	4.2975
PM7_Global_Softness_ev	0.2326934264107039
PM7_Chemical_Potential_ev	-4.8385
PM7_Electronigativity_ev	4.8385
PM7_Back_Donation_Energy_ev	-1.074375
PM7_Electrophilicity_ev	2.7238024723676557
OPENEYE_Name	(2~{R},3~{R},5~{S})-2-(6-aminopurin-9-yl)-5-(hydroxymethyl)tetrahydrofuran-3-ol
SMILES	c1nc2c(c(n1)N)ncn2C3C(CC(O3)CO)O
Canonical_SMILES	OC[C@@H]1C[C@H]([C@@H](O1)n1cnc2c1ncnc2N)O
InChI	1/C10H13N5O3/c11-8-7-9(13-3-12-8)15(4-14-7)10-6(17)1-5(2-16)18-10/h3-6,10,16-17H,1-2H2,(H2,11,12,13)/f/h11H2
InChI_3D	1S/C10H13N5O3/c11-8-7-9(13-3-12-8)15(4-14-7)10-6(17)1-5(2-16)18-10/h3-6,10,16-17H,1-2H2,(H2,11,12,13)/t5-,6+,10+/m0/s1
AuxInfo	1/1/N:6,10,1,2,8,7,3,5,4,9,15,12,11,13,14,18,17,16/F:m/rA:31cCCCCCCCCCCNNNNNOOOHHHHHHHHHHHHH/rB:;;d3;s3;;s6;s6;s7;s8;d1s4;s1d5;d2s3;s2s4s9;s5;s8s9;s7;s10;s1;s2;s6;s6;s7;s8;s9;s10;s10;s15;s15;s17;s18;/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;-.6605,-3.6225,0;0,-2.0116,0;-.868,-.5079,0;1.8258,-.1969,0;1.8258,-1.8263,0;0,1,0;1.1523,-2.9869,0;4.0507,-2.6177,0;-1.6392,-3.417,0;-1.3007,-1.7643,0;2.9178,-1.0115,0;2.3695,-4.6842,0;1.7146,-4.8232,0;2.969,-4.017,0;.8978,-4.4578,0;2.5917,-2.5743,0;-.7633,-4.1119,0;-.5577,-3.1332,0;-.433,1.25,0;.433,1.25,0;4.5074,-2.8213,0;-1.9728,-3.7894,0;
Duplicates	DB12156
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012000-0000012249/DB12156.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012000-0000012249/DB12156.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012000-0000012249/DB12156.sdf