CompChem-Database: compound details

CompChem-Database: details for selected entry

DB02282 (2547)

Formula C₁₁H₁₅N₅O₃S

MW 297.33

InChIKey WUUGFSXJNOTRMR-GAJRPKRDNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 35

Number_Heavy_Atoms 20

Number_Rings 3

Number_Bonds 37

Rotat_Bonds 5

Unbranched_Chain 3

Chiral_Centers 4

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 -1.2

logP -0.0281

PSA 144.61

MR 73.91

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -47.17313

PM7_Total_Energy_ev -3546.08945

PM7_Electronic_Energy_ev -24898.52517

PM7_Dipole_Debye 4.27227

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.731

PM7_LUMO_Energy_ev -0.602

PM7_COSMO_Area_square_ang 289.82

PM7_COSMO_Volue_cubic_ang 325.26

PM7_Electron_Affinity_ev 0.602

PM7_Ionization_Energy_ev 8.731

PM7_Energy_Gap_ev 8.129

PM7_Global_Hardness_ev 4.0645

PM7_Global_Softness_ev 0.24603272235207282

PM7_Chemical_Potential_ev -4.6665

PM7_Electronigativity_ev 4.6665

PM7_Back_Donation_Energy_ev -1.016125

PM7_Electrophilicity_ev 2.6788316213556405

OPENEYE_Name (2~{R},3~{R},4~{S},5~{S})-2-(6-aminopurin-9-yl)-5-(methylsulfanylmethyl)tetrahydrofuran-3,4-diol

SMILES c1nc2c(c(n1)N)ncn2C3C(C(C(O3)CSC)O)O

Canonical_SMILES CSC[C@H]1O[C@H]([C@@H]([C@@H]1O)O)n1cnc2c1ncnc2N

InChI 1/C11H15N5O3S/c1-20-2-5-7(17)8(18)11(19-5)16-4-15-6-9(12)13-3-14-10(6)16/h3-5,7-8,11,17-18H,2H2,1H3,(H2,12,13,14)/f/h12H2

InChI_3D 1S/C11H15N5O3S/c1-20-2-5-7(17)8(18)11(19-5)16-4-15-6-9(12)13-3-14-10(6)16/h3-5,7-8,11,17-18H,2H2,1H3,(H2,12,13,14)/t5-,7-,8-,11-/m1/s1

AuxInfo 1/1/N:10,11,1,2,8,3,6,7,5,4,9,16,13,12,14,15,18,19,17,20/F:m/rA:35cCCCCCCCCCCCNNNNNOOOSHHHHHHHHHHHHHHH/rB:;;d3;s3;;s6;s6;s7;;s8;d1s4;s1d5;d2s3;s2s4s9;s5;s8s9;s6;s7;s10s11;s1;s2;s6;s7;s8;s9;s10;s10;s10;s11;s11;s16;s16;s18;s19;/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;6.2351,-.3355,0;4.8931,-1.8184,0;0,-2.0116,0;-.868,-.5079,0;1.8258,-.1969,0;1.8258,-1.8263,0;0,1,0;3.0528,-2.3694,0;2.679,-5.6469,0;.4908,-3.7742,0;5.5641,-1.0769,0;-1.3007,-1.7643,0;2.9178,-1.0115,0;3.677,-4.1857,0;2.1883,-4.2706,0;4.1232,-3.41,0;1.6458,-2.8816,0;6.6058,-.671,0;5.8644,0,0;6.5706,.0352,0;5.2638,-2.1539,0;4.5223,-1.4829,0;-.433,1.25,0;.433,1.25,0;3.0134,-6.0185,0;.241,-4.2073,0;

Duplicates DB02282

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002250-0000002499/DB02282.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002250-0000002499/DB02282.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002250-0000002499/DB02282.sdf

Formula	C₁₁H₁₅N₅O₃S
MW	297.33
InChIKey	WUUGFSXJNOTRMR-GAJRPKRDNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	35
Number_Heavy_Atoms	20
Number_Rings	3
Number_Bonds	37
Rotat_Bonds	5
Unbranched_Chain	3
Chiral_Centers	4
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	-1.2
logP	-0.0281
PSA	144.61
MR	73.91
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-47.17313
PM7_Total_Energy_ev	-3546.08945
PM7_Electronic_Energy_ev	-24898.52517
PM7_Dipole_Debye	4.27227
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.731
PM7_LUMO_Energy_ev	-0.602
PM7_COSMO_Area_square_ang	289.82
PM7_COSMO_Volue_cubic_ang	325.26
PM7_Electron_Affinity_ev	0.602
PM7_Ionization_Energy_ev	8.731
PM7_Energy_Gap_ev	8.129
PM7_Global_Hardness_ev	4.0645
PM7_Global_Softness_ev	0.24603272235207282
PM7_Chemical_Potential_ev	-4.6665
PM7_Electronigativity_ev	4.6665
PM7_Back_Donation_Energy_ev	-1.016125
PM7_Electrophilicity_ev	2.6788316213556405
OPENEYE_Name	(2~{R},3~{R},4~{S},5~{S})-2-(6-aminopurin-9-yl)-5-(methylsulfanylmethyl)tetrahydrofuran-3,4-diol
SMILES	c1nc2c(c(n1)N)ncn2C3C(C(C(O3)CSC)O)O
Canonical_SMILES	CSC[C@H]1O[C@H]([C@@H]([C@@H]1O)O)n1cnc2c1ncnc2N
InChI	1/C11H15N5O3S/c1-20-2-5-7(17)8(18)11(19-5)16-4-15-6-9(12)13-3-14-10(6)16/h3-5,7-8,11,17-18H,2H2,1H3,(H2,12,13,14)/f/h12H2
InChI_3D	1S/C11H15N5O3S/c1-20-2-5-7(17)8(18)11(19-5)16-4-15-6-9(12)13-3-14-10(6)16/h3-5,7-8,11,17-18H,2H2,1H3,(H2,12,13,14)/t5-,7-,8-,11-/m1/s1
AuxInfo	1/1/N:10,11,1,2,8,3,6,7,5,4,9,16,13,12,14,15,18,19,17,20/F:m/rA:35cCCCCCCCCCCCNNNNNOOOSHHHHHHHHHHHHHHH/rB:;;d3;s3;;s6;s6;s7;;s8;d1s4;s1d5;d2s3;s2s4s9;s5;s8s9;s6;s7;s10s11;s1;s2;s6;s7;s8;s9;s10;s10;s10;s11;s11;s16;s16;s18;s19;/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;6.2351,-.3355,0;4.8931,-1.8184,0;0,-2.0116,0;-.868,-.5079,0;1.8258,-.1969,0;1.8258,-1.8263,0;0,1,0;3.0528,-2.3694,0;2.679,-5.6469,0;.4908,-3.7742,0;5.5641,-1.0769,0;-1.3007,-1.7643,0;2.9178,-1.0115,0;3.677,-4.1857,0;2.1883,-4.2706,0;4.1232,-3.41,0;1.6458,-2.8816,0;6.6058,-.671,0;5.8644,0,0;6.5706,.0352,0;5.2638,-2.1539,0;4.5223,-1.4829,0;-.433,1.25,0;.433,1.25,0;3.0134,-6.0185,0;.241,-4.2073,0;
Duplicates	DB02282
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002250-0000002499/DB02282.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002250-0000002499/DB02282.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002250-0000002499/DB02282.sdf