CompChem-Database: compound details

CompChem-Database: details for selected entry

DB04860_t1 (5206)

Formula C₁₀H₁₂N₄O₆S

MW 316.29

InChIKey TZYVRXZQAWPIAB-VMIOWZCSNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 33

Number_Heavy_Atoms 21

Number_Rings 3

Number_Bonds 35

Rotat_Bonds 5

Unbranched_Chain 2

Chiral_Centers 4

ONatoms 10

HB_Donor 5

HB_Acceptor 5

OpenEye_HB_Donors 6

OpenEye_HB_Acceptors 7

Lipinski_HB_Donors 5

Lipinski_HB_Acceptors 10

Lipinski_Violations 0

XLogP3 0

XLogP -2.46

logP -2.0788

PSA 191.93

MR 71.8515

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -199.30172

PM7_Total_Energy_ev -4083.67547

PM7_Electronic_Energy_ev -27785.16659

PM7_Dipole_Debye 6.55229

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.642

PM7_LUMO_Energy_ev -0.835

PM7_COSMO_Area_square_ang 283.28

PM7_COSMO_Volue_cubic_ang 317.53

PM7_Electron_Affinity_ev 0.835

PM7_Ionization_Energy_ev 8.642

PM7_Energy_Gap_ev 7.807

PM7_Global_Hardness_ev 3.9035

PM7_Global_Softness_ev 0.2561803509670808

PM7_Chemical_Potential_ev -4.7385

PM7_Electronigativity_ev 4.7385

PM7_Back_Donation_Energy_ev -0.975875

PM7_Electrophilicity_ev 2.8760576726015117

OPENEYE_Name 5-amino-3-[(2~{R},3~{R},4~{S},5~{R})-3,4-dihydroxy-5-(hydroxymethyl)tetrahydrofuran-2-yl]-6~{H}-thiazolo[4,5-d]pyrimidine-2,7-dione

SMILES c12c(nc([nH]c1=O)N)n(c(=O)s2)C3C(C(C(O3)CO)O)O

Canonical_SMILES OC[C@H]1O[C@H]([C@@H]([C@@H]1O)O)n1c(=O)sc2c1nc(N)[nH]c2=O

InChI 1/C10H12N4O6S/c11-9-12-6-5(7(18)13-9)21-10(19)14(6)8-4(17)3(16)2(1-15)20-8/h2-4,8,15-17H,1H2,(H3,11,12,13,18)/f/h13H,11H2

InChI_3D 1S/C10H12N4O6S/c11-9-12-6-5(7(18)13-9)21-10(19)14(6)8-4(17)3(16)2(1-15)20-8/h2-4,8,15-17H,1H2,(H3,11,12,13,18)/t2-,3-,4-,8-/m1/s1

AuxInfo 1/1/N:10,8,6,7,1,2,3,9,4,5,14,12,11,13,20,18,19,15,16,17,21/F:m/rA:33cCCCCCCCCCCNNNNOOOOOOSHHHHHHHHHHHH/rB:d1;s1;;;;s6;s6;s7;s8;s3s4;s2d4;s2s5s9;s4;d3;d5;s8s9;s6;s7;s10;s1s5;s6;s7;s8;s9;s10;s10;s11;s14;s14;s18;s19;s20;/rC:1.736,1.0058,0;1.736,-.0012,0;.868,1.5138,0;;3.2858,.5023,0;2.833,-2.8766,0;3.5023,-2.1317,0;1.9201,-2.4684,0;3.0028,-1.2636,0;.9415,-2.2629,0;0,1.0058,0;.868,-.4978,0;2.6938,-.3125,0;-.8653,-.5013,0;.868,2.5138,0;4.2858,.5024,0;2.0203,-1.4731,0;4.2489,-3.905,0;4.9187,-1.1039,0;-.0372,-2.0574,0;2.6938,1.3169,0;2.5826,-3.3094,0;3.837,-2.5032,0;1.7658,-2.944,0;3.4597,-1.0605,0;.8387,-2.7522,0;1.0442,-1.7736,0;-.4337,1.2545,0;-.8646,-1.0013,0;-1.2987,-.2519,0;4.1967,-4.4023,0;5.3754,-1.3075,0;-.3708,-2.4298,0;

Duplicates DB04860_t1

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004750-0000004999/DB04860_t1.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004750-0000004999/DB04860_t1.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004750-0000004999/DB04860_t1.sdf

Formula	C₁₀H₁₂N₄O₆S
MW	316.29
InChIKey	TZYVRXZQAWPIAB-VMIOWZCSNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	33
Number_Heavy_Atoms	21
Number_Rings	3
Number_Bonds	35
Rotat_Bonds	5
Unbranched_Chain	2
Chiral_Centers	4
ONatoms	10
HB_Donor	5
HB_Acceptor	5
OpenEye_HB_Donors	6
OpenEye_HB_Acceptors	7
Lipinski_HB_Donors	5
Lipinski_HB_Acceptors	10
Lipinski_Violations	0
XLogP3	0
XLogP	-2.46
logP	-2.0788
PSA	191.93
MR	71.8515
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-199.30172
PM7_Total_Energy_ev	-4083.67547
PM7_Electronic_Energy_ev	-27785.16659
PM7_Dipole_Debye	6.55229
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.642
PM7_LUMO_Energy_ev	-0.835
PM7_COSMO_Area_square_ang	283.28
PM7_COSMO_Volue_cubic_ang	317.53
PM7_Electron_Affinity_ev	0.835
PM7_Ionization_Energy_ev	8.642
PM7_Energy_Gap_ev	7.807
PM7_Global_Hardness_ev	3.9035
PM7_Global_Softness_ev	0.2561803509670808
PM7_Chemical_Potential_ev	-4.7385
PM7_Electronigativity_ev	4.7385
PM7_Back_Donation_Energy_ev	-0.975875
PM7_Electrophilicity_ev	2.8760576726015117
OPENEYE_Name	5-amino-3-[(2~{R},3~{R},4~{S},5~{R})-3,4-dihydroxy-5-(hydroxymethyl)tetrahydrofuran-2-yl]-6~{H}-thiazolo[4,5-d]pyrimidine-2,7-dione
SMILES	c12c(nc([nH]c1=O)N)n(c(=O)s2)C3C(C(C(O3)CO)O)O
Canonical_SMILES	OC[C@H]1O[C@H]([C@@H]([C@@H]1O)O)n1c(=O)sc2c1nc(N)[nH]c2=O
InChI	1/C10H12N4O6S/c11-9-12-6-5(7(18)13-9)21-10(19)14(6)8-4(17)3(16)2(1-15)20-8/h2-4,8,15-17H,1H2,(H3,11,12,13,18)/f/h13H,11H2
InChI_3D	1S/C10H12N4O6S/c11-9-12-6-5(7(18)13-9)21-10(19)14(6)8-4(17)3(16)2(1-15)20-8/h2-4,8,15-17H,1H2,(H3,11,12,13,18)/t2-,3-,4-,8-/m1/s1
AuxInfo	1/1/N:10,8,6,7,1,2,3,9,4,5,14,12,11,13,20,18,19,15,16,17,21/F:m/rA:33cCCCCCCCCCCNNNNOOOOOOSHHHHHHHHHHHH/rB:d1;s1;;;;s6;s6;s7;s8;s3s4;s2d4;s2s5s9;s4;d3;d5;s8s9;s6;s7;s10;s1s5;s6;s7;s8;s9;s10;s10;s11;s14;s14;s18;s19;s20;/rC:1.736,1.0058,0;1.736,-.0012,0;.868,1.5138,0;;3.2858,.5023,0;2.833,-2.8766,0;3.5023,-2.1317,0;1.9201,-2.4684,0;3.0028,-1.2636,0;.9415,-2.2629,0;0,1.0058,0;.868,-.4978,0;2.6938,-.3125,0;-.8653,-.5013,0;.868,2.5138,0;4.2858,.5024,0;2.0203,-1.4731,0;4.2489,-3.905,0;4.9187,-1.1039,0;-.0372,-2.0574,0;2.6938,1.3169,0;2.5826,-3.3094,0;3.837,-2.5032,0;1.7658,-2.944,0;3.4597,-1.0605,0;.8387,-2.7522,0;1.0442,-1.7736,0;-.4337,1.2545,0;-.8646,-1.0013,0;-1.2987,-.2519,0;4.1967,-4.4023,0;5.3754,-1.3075,0;-.3708,-2.4298,0;
Duplicates	DB04860_t1
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004750-0000004999/DB04860_t1.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004750-0000004999/DB04860_t1.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004750-0000004999/DB04860_t1.sdf