CompChem-Database: compound details

CompChem-Database: details for selected entry

DB06329 (5790)

Formula C₁₂H₁₄N₄O₅S

MW 326.33

InChIKey HOOMGTNENMZAFP-DLGLGFIGNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 36

Number_Heavy_Atoms 22

Number_Rings 3

Number_Bonds 38

Rotat_Bonds 5

Unbranched_Chain 2

Chiral_Centers 3

ONatoms 9

HB_Donor 2

HB_Acceptor 5

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 6

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 9

Lipinski_Violations 0

XLogP3 0

XLogP -0.69

logP 0.2279

PSA 157.8

MR 77.6012

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -157.71295

PM7_Total_Energy_ev -4061.19976

PM7_Electronic_Energy_ev -29097.73604

PM7_Dipole_Debye 3.45237

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.893

PM7_LUMO_Energy_ev -0.831

PM7_COSMO_Area_square_ang 306.99

PM7_COSMO_Volue_cubic_ang 346.2

PM7_Electron_Affinity_ev 0.831

PM7_Ionization_Energy_ev 8.893

PM7_Energy_Gap_ev 8.062

PM7_Global_Hardness_ev 4.031

PM7_Global_Softness_ev 0.24807740014884644

PM7_Chemical_Potential_ev -4.862

PM7_Electronigativity_ev 4.862

PM7_Back_Donation_Energy_ev -1.00775

PM7_Electrophilicity_ev 2.9321562887620938

OPENEYE_Name [(2~{R},3~{R},5~{S})-2-(5-amino-2-oxo-thiazolo[4,5-d]pyrimidin-3-yl)-5-(hydroxymethyl)tetrahydrofuran-3-yl] acetate

SMILES c1c2c(nc(n1)N)n(c(=O)s2)C3C(CC(O3)CO)OC(=O)C

Canonical_SMILES OC[C@@H]1C[C@H]([C@@H](O1)n1c(=O)sc2c1nc(N)nc2)OC(=O)C

InChI 1/C12H14N4O5S/c1-5(18)20-7-2-6(4-17)21-10(7)16-9-8(22-12(16)19)3-14-11(13)15-9/h3,6-7,10,17H,2,4H2,1H3,(H2,13,14,15)/f/h13H2

InChI_3D 1S/C12H14N4O5S/c1-5(18)20-7-2-6(4-17)21-10(7)16-9-8(22-12(16)19)3-14-11(13)15-9/h3,6-7,10,17H,2,4H2,1H3,(H2,13,14,15)/t6-,7+,10+/m0/s1

AuxInfo 1/1/N:11,7,1,12,6,9,8,2,3,10,4,5,16,13,14,15,20,18,17,21,19,22/F:m/rA:36cCCCCCCCCCCCCNNNNOOOOOSHHHHHHHHHHHHHH/rB:d1;s2;;;;;s7;s7;s8;s6;s9;s1d4;d3s4;s3s5s10;s4;d5;d6;s9s10;s12;s6s8;s2s5;s1;s7;s7;s8;s9;s10;s11;s11;s11;s12;s12;s16;s16;s20;/rC:.868,1.5138,0;1.736,1.0058,0;1.736,-.0012,0;;3.2858,.5023,0;5.225,-1.9516,0;2.833,-2.8766,0;3.5023,-2.1317,0;1.9201,-2.4684,0;3.0028,-1.2636,0;6.0344,-1.3643,0;.9415,-2.2629,0;0,1.0058,0;.868,-.4978,0;2.6938,-.3125,0;-.8653,-.5013,0;4.2858,.5024,0;5.329,-2.9462,0;2.0203,-1.4731,0;-.0372,-2.0574,0;4.3117,-1.5444,0;2.6938,1.3169,0;.868,2.0138,0;3.2375,-3.1704,0;2.5826,-3.3094,0;3.837,-2.5032,0;1.7658,-2.944,0;3.4597,-1.0605,0;6.328,-1.769,0;5.7407,-.9596,0;6.4391,-1.0707,0;.8387,-2.7522,0;1.0442,-1.7736,0;-.8646,-1.0013,0;-1.2987,-.2519,0;-.3708,-2.4298,0;

Duplicates DB06329

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006250-0000006499/DB06329.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006250-0000006499/DB06329.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006250-0000006499/DB06329.sdf

Formula	C₁₂H₁₄N₄O₅S
MW	326.33
InChIKey	HOOMGTNENMZAFP-DLGLGFIGNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	36
Number_Heavy_Atoms	22
Number_Rings	3
Number_Bonds	38
Rotat_Bonds	5
Unbranched_Chain	2
Chiral_Centers	3
ONatoms	9
HB_Donor	2
HB_Acceptor	5
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	6
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	9
Lipinski_Violations	0
XLogP3	0
XLogP	-0.69
logP	0.2279
PSA	157.8
MR	77.6012
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-157.71295
PM7_Total_Energy_ev	-4061.19976
PM7_Electronic_Energy_ev	-29097.73604
PM7_Dipole_Debye	3.45237
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.893
PM7_LUMO_Energy_ev	-0.831
PM7_COSMO_Area_square_ang	306.99
PM7_COSMO_Volue_cubic_ang	346.2
PM7_Electron_Affinity_ev	0.831
PM7_Ionization_Energy_ev	8.893
PM7_Energy_Gap_ev	8.062
PM7_Global_Hardness_ev	4.031
PM7_Global_Softness_ev	0.24807740014884644
PM7_Chemical_Potential_ev	-4.862
PM7_Electronigativity_ev	4.862
PM7_Back_Donation_Energy_ev	-1.00775
PM7_Electrophilicity_ev	2.9321562887620938
OPENEYE_Name	[(2~{R},3~{R},5~{S})-2-(5-amino-2-oxo-thiazolo[4,5-d]pyrimidin-3-yl)-5-(hydroxymethyl)tetrahydrofuran-3-yl] acetate
SMILES	c1c2c(nc(n1)N)n(c(=O)s2)C3C(CC(O3)CO)OC(=O)C
Canonical_SMILES	OC[C@@H]1C[C@H]([C@@H](O1)n1c(=O)sc2c1nc(N)nc2)OC(=O)C
InChI	1/C12H14N4O5S/c1-5(18)20-7-2-6(4-17)21-10(7)16-9-8(22-12(16)19)3-14-11(13)15-9/h3,6-7,10,17H,2,4H2,1H3,(H2,13,14,15)/f/h13H2
InChI_3D	1S/C12H14N4O5S/c1-5(18)20-7-2-6(4-17)21-10(7)16-9-8(22-12(16)19)3-14-11(13)15-9/h3,6-7,10,17H,2,4H2,1H3,(H2,13,14,15)/t6-,7+,10+/m0/s1
AuxInfo	1/1/N:11,7,1,12,6,9,8,2,3,10,4,5,16,13,14,15,20,18,17,21,19,22/F:m/rA:36cCCCCCCCCCCCCNNNNOOOOOSHHHHHHHHHHHHHH/rB:d1;s2;;;;;s7;s7;s8;s6;s9;s1d4;d3s4;s3s5s10;s4;d5;d6;s9s10;s12;s6s8;s2s5;s1;s7;s7;s8;s9;s10;s11;s11;s11;s12;s12;s16;s16;s20;/rC:.868,1.5138,0;1.736,1.0058,0;1.736,-.0012,0;;3.2858,.5023,0;5.225,-1.9516,0;2.833,-2.8766,0;3.5023,-2.1317,0;1.9201,-2.4684,0;3.0028,-1.2636,0;6.0344,-1.3643,0;.9415,-2.2629,0;0,1.0058,0;.868,-.4978,0;2.6938,-.3125,0;-.8653,-.5013,0;4.2858,.5024,0;5.329,-2.9462,0;2.0203,-1.4731,0;-.0372,-2.0574,0;4.3117,-1.5444,0;2.6938,1.3169,0;.868,2.0138,0;3.2375,-3.1704,0;2.5826,-3.3094,0;3.837,-2.5032,0;1.7658,-2.944,0;3.4597,-1.0605,0;6.328,-1.769,0;5.7407,-.9596,0;6.4391,-1.0707,0;.8387,-2.7522,0;1.0442,-1.7736,0;-.8646,-1.0013,0;-1.2987,-.2519,0;-.3708,-2.4298,0;
Duplicates	DB06329
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006250-0000006499/DB06329.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006250-0000006499/DB06329.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006250-0000006499/DB06329.sdf