CompChem-Database: compound details

CompChem-Database: details for selected entry

DB03735 (4020)

Formula C₁₁H₁₄N₄O₃

MW 250.26

InChIKey SJXRKKYXNZWKDB-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 32

Number_Heavy_Atoms 18

Number_Rings 3

Number_Bonds 34

Rotat_Bonds 4

Unbranched_Chain 2

Chiral_Centers 3

ONatoms 7

HB_Donor 2

HB_Acceptor 5

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 6

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP -0.57

logP -0.2246

PSA 93.29

MR 62.0736

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -54.89051

PM7_Total_Energy_ev -3169.68818

PM7_Electronic_Energy_ev -20806.78379

PM7_Dipole_Debye 5.49205

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.707

PM7_LUMO_Energy_ev -0.768

PM7_COSMO_Area_square_ang 259.6

PM7_COSMO_Volue_cubic_ang 284.54

PM7_Electron_Affinity_ev 0.768

PM7_Ionization_Energy_ev 9.707

PM7_Energy_Gap_ev 8.939

PM7_Global_Hardness_ev 4.4695

PM7_Global_Softness_ev 0.22373867322966776

PM7_Chemical_Potential_ev -5.2375

PM7_Electronigativity_ev 5.2375

PM7_Back_Donation_Energy_ev -1.117375

PM7_Electrophilicity_ev 3.068733219599508

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

SMILES c1nc(c2c(n1)n(cn2)C3CC(C(O3)CO)O)C

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

InChI 1/C11H14N4O3/c1-6-10-11(13-4-12-6)15(5-14-10)9-2-7(17)8(3-16)18-9/h4-5,7-9,16-17H,2-3H2,1H3

InChI_3D 1S/C11H14N4O3/c1-6-10-11(13-4-12-6)15(5-14-10)9-2-7(17)8(3-16)18-9/h4-5,7-9,16-17H,2-3H2,1H3/t7-,8+,9+/m0/s1

AuxInfo 1/0/N:10,6,11,1,2,4,7,8,9,3,5,12,13,14,15,18,17,16/rA:32cCCCCCCCCCCCNNNNOOOHHHHHHHHHHHHHH/rB:;;d3;s3;;s6;s7;s6;s4;s8;d1s4;s1d5;d2s3;s2s5s9;s8s9;s7;s11;s1;s2;s6;s6;s7;s8;s9;s10;s10;s10;s11;s11;s17;s18;/rC:-.868,-1.5137,0;2.4178,-1.0115,0;.868,-.5079,0;;.868,-1.515,0;1.388,-3.6965,0;1.2839,-4.6926,0;2.1981,-5.1017,0;2.3665,-3.4907,0;0,1,0;3.6133,-6.131,0;-.868,-.5079,0;0,-2.0116,0;1.8258,-.1969,0;1.8258,-1.8263,0;2.8702,-4.355,0;.7413,-6.3564,0;4.422,-6.7192,0;-1.3007,-1.7643,0;2.9178,-1.0115,0;.888,-3.6964,0;1.3363,-3.1992,0;.7948,-4.5885,0;1.9476,-5.5344,0;2.8229,-3.2864,0;-.5,1,0;.5,1,0;0,1.5,0;3.9074,-5.7267,0;3.3192,-6.5354,0;.2521,-6.4598,0;4.8789,-6.5161,0;

Duplicates DB03735

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003500-0000003749/DB03735.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003500-0000003749/DB03735.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003500-0000003749/DB03735.sdf

Formula	C₁₁H₁₄N₄O₃
MW	250.26
InChIKey	SJXRKKYXNZWKDB-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	32
Number_Heavy_Atoms	18
Number_Rings	3
Number_Bonds	34
Rotat_Bonds	4
Unbranched_Chain	2
Chiral_Centers	3
ONatoms	7
HB_Donor	2
HB_Acceptor	5
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	6
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	-0.57
logP	-0.2246
PSA	93.29
MR	62.0736
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-54.89051
PM7_Total_Energy_ev	-3169.68818
PM7_Electronic_Energy_ev	-20806.78379
PM7_Dipole_Debye	5.49205
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.707
PM7_LUMO_Energy_ev	-0.768
PM7_COSMO_Area_square_ang	259.6
PM7_COSMO_Volue_cubic_ang	284.54
PM7_Electron_Affinity_ev	0.768
PM7_Ionization_Energy_ev	9.707
PM7_Energy_Gap_ev	8.939
PM7_Global_Hardness_ev	4.4695
PM7_Global_Softness_ev	0.22373867322966776
PM7_Chemical_Potential_ev	-5.2375
PM7_Electronigativity_ev	5.2375
PM7_Back_Donation_Energy_ev	-1.117375
PM7_Electrophilicity_ev	3.068733219599508
OPENEYE_Name	(2~{R},3~{S},5~{R})-2-(hydroxymethyl)-5-(6-methylpurin-9-yl)tetrahydrofuran-3-ol
SMILES	c1nc(c2c(n1)n(cn2)C3CC(C(O3)CO)O)C
Canonical_SMILES	OC[C@H]1O[C@H](C[C@@H]1O)n1cnc2c1ncnc2C
InChI	1/C11H14N4O3/c1-6-10-11(13-4-12-6)15(5-14-10)9-2-7(17)8(3-16)18-9/h4-5,7-9,16-17H,2-3H2,1H3
InChI_3D	1S/C11H14N4O3/c1-6-10-11(13-4-12-6)15(5-14-10)9-2-7(17)8(3-16)18-9/h4-5,7-9,16-17H,2-3H2,1H3/t7-,8+,9+/m0/s1
AuxInfo	1/0/N:10,6,11,1,2,4,7,8,9,3,5,12,13,14,15,18,17,16/rA:32cCCCCCCCCCCCNNNNOOOHHHHHHHHHHHHHH/rB:;;d3;s3;;s6;s7;s6;s4;s8;d1s4;s1d5;d2s3;s2s5s9;s8s9;s7;s11;s1;s2;s6;s6;s7;s8;s9;s10;s10;s10;s11;s11;s17;s18;/rC:-.868,-1.5137,0;2.4178,-1.0115,0;.868,-.5079,0;;.868,-1.515,0;1.388,-3.6965,0;1.2839,-4.6926,0;2.1981,-5.1017,0;2.3665,-3.4907,0;0,1,0;3.6133,-6.131,0;-.868,-.5079,0;0,-2.0116,0;1.8258,-.1969,0;1.8258,-1.8263,0;2.8702,-4.355,0;.7413,-6.3564,0;4.422,-6.7192,0;-1.3007,-1.7643,0;2.9178,-1.0115,0;.888,-3.6964,0;1.3363,-3.1992,0;.7948,-4.5885,0;1.9476,-5.5344,0;2.8229,-3.2864,0;-.5,1,0;.5,1,0;0,1.5,0;3.9074,-5.7267,0;3.3192,-6.5354,0;.2521,-6.4598,0;4.8789,-6.5161,0;
Duplicates	DB03735
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003500-0000003749/DB03735.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003500-0000003749/DB03735.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003500-0000003749/DB03735.sdf