CompChem-Database: compound details

CompChem-Database: details for selected entry

DB02896 (3173)

Formula C₁₁H₁₄N₄O₄S

MW 298.32

InChIKey ZDRFDHHANOYUTE-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 34

Number_Heavy_Atoms 20

Number_Rings 3

Number_Bonds 36

Rotat_Bonds 6

Unbranched_Chain 2

Chiral_Centers 4

ONatoms 8

HB_Donor 3

HB_Acceptor 6

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 7

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 8

Lipinski_Violations 0

XLogP3 0

XLogP -0.76

logP -0.8403

PSA 138.82

MR 69.9904

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -83.57712

PM7_Total_Energy_ev -3641.28923

PM7_Electronic_Energy_ev -24931.34399

PM7_Dipole_Debye 3.62067

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.73

PM7_LUMO_Energy_ev -1.176

PM7_COSMO_Area_square_ang 287.3

PM7_COSMO_Volue_cubic_ang 318.97

PM7_Electron_Affinity_ev 1.176

PM7_Ionization_Energy_ev 8.73

PM7_Energy_Gap_ev 7.554

PM7_Global_Hardness_ev 3.777

PM7_Global_Softness_ev 0.2647603918453799

PM7_Chemical_Potential_ev -4.953

PM7_Electronigativity_ev 4.953

PM7_Back_Donation_Energy_ev -0.94425

PM7_Electrophilicity_ev 3.247578633836378

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

SMILES c1nc2c(c(n1)SC)ncn2C3C(C(C(O3)CO)O)O

Canonical_SMILES OC[C@H]1O[C@H]([C@@H]([C@@H]1O)O)n1cnc2c1ncnc2SC

InChI 1/C11H14N4O4S/c1-20-10-6-9(12-3-13-10)15(4-14-6)11-8(18)7(17)5(2-16)19-11/h3-5,7-8,11,16-18H,2H2,1H3

InChI_3D 1S/C11H14N4O4S/c1-20-10-6-9(12-3-13-10)15(4-14-6)11-8(18)7(17)5(2-16)19-11/h3-5,7-8,11,16-18H,2H2,1H3/t5-,7-,8-,11-/m1/s1

AuxInfo 1/0/N:10,11,1,2,8,3,6,7,4,5,9,12,13,14,15,19,17,18,16,20/rA:34cCCCCCCCCCCCNNNNOOOOSHHHHHHHHHHHHHH/rB:;;d3;s3;;s6;s6;s7;;s8;d1s4;s1d5;d2s3;s2s4s9;s8s9;s6;s7;s11;s5s10;s1;s2;s6;s7;s8;s9;s10;s10;s10;s11;s11;s17;s18;s19;/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;.866,1.5,0;-.6605,-3.6225,0;0,-2.0116,0;-.868,-.5079,0;1.8258,-.1969,0;1.8258,-1.8263,0;1.1523,-2.9869,0;3.3809,-5.4188,0;4.0507,-2.6177,0;-1.6392,-3.417,0;0,1,0;-1.3007,-1.7643,0;2.9178,-1.0115,0;1.7146,-4.8232,0;2.969,-4.017,0;.8978,-4.4578,0;2.5917,-2.5743,0;1.116,1.067,0;1.299,1.75,0;.616,1.933,0;-.7633,-4.1119,0;-.5577,-3.1332,0;3.3287,-5.9161,0;4.5074,-2.8213,0;-1.9728,-3.7894,0;

Duplicates DB02896

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002750-0000002999/DB02896.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002750-0000002999/DB02896.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002750-0000002999/DB02896.sdf

Formula	C₁₁H₁₄N₄O₄S
MW	298.32
InChIKey	ZDRFDHHANOYUTE-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	34
Number_Heavy_Atoms	20
Number_Rings	3
Number_Bonds	36
Rotat_Bonds	6
Unbranched_Chain	2
Chiral_Centers	4
ONatoms	8
HB_Donor	3
HB_Acceptor	6
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	7
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	8
Lipinski_Violations	0
XLogP3	0
XLogP	-0.76
logP	-0.8403
PSA	138.82
MR	69.9904
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-83.57712
PM7_Total_Energy_ev	-3641.28923
PM7_Electronic_Energy_ev	-24931.34399
PM7_Dipole_Debye	3.62067
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.73
PM7_LUMO_Energy_ev	-1.176
PM7_COSMO_Area_square_ang	287.3
PM7_COSMO_Volue_cubic_ang	318.97
PM7_Electron_Affinity_ev	1.176
PM7_Ionization_Energy_ev	8.73
PM7_Energy_Gap_ev	7.554
PM7_Global_Hardness_ev	3.777
PM7_Global_Softness_ev	0.2647603918453799
PM7_Chemical_Potential_ev	-4.953
PM7_Electronigativity_ev	4.953
PM7_Back_Donation_Energy_ev	-0.94425
PM7_Electrophilicity_ev	3.247578633836378
OPENEYE_Name	(2~{R},3~{S},4~{R},5~{R})-2-(hydroxymethyl)-5-(6-methylsulfanylpurin-9-yl)tetrahydrofuran-3,4-diol
SMILES	c1nc2c(c(n1)SC)ncn2C3C(C(C(O3)CO)O)O
Canonical_SMILES	OC[C@H]1O[C@H]([C@@H]([C@@H]1O)O)n1cnc2c1ncnc2SC
InChI	1/C11H14N4O4S/c1-20-10-6-9(12-3-13-10)15(4-14-6)11-8(18)7(17)5(2-16)19-11/h3-5,7-8,11,16-18H,2H2,1H3
InChI_3D	1S/C11H14N4O4S/c1-20-10-6-9(12-3-13-10)15(4-14-6)11-8(18)7(17)5(2-16)19-11/h3-5,7-8,11,16-18H,2H2,1H3/t5-,7-,8-,11-/m1/s1
AuxInfo	1/0/N:10,11,1,2,8,3,6,7,4,5,9,12,13,14,15,19,17,18,16,20/rA:34cCCCCCCCCCCCNNNNOOOOSHHHHHHHHHHHHHH/rB:;;d3;s3;;s6;s6;s7;;s8;d1s4;s1d5;d2s3;s2s4s9;s8s9;s6;s7;s11;s5s10;s1;s2;s6;s7;s8;s9;s10;s10;s10;s11;s11;s17;s18;s19;/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;.866,1.5,0;-.6605,-3.6225,0;0,-2.0116,0;-.868,-.5079,0;1.8258,-.1969,0;1.8258,-1.8263,0;1.1523,-2.9869,0;3.3809,-5.4188,0;4.0507,-2.6177,0;-1.6392,-3.417,0;0,1,0;-1.3007,-1.7643,0;2.9178,-1.0115,0;1.7146,-4.8232,0;2.969,-4.017,0;.8978,-4.4578,0;2.5917,-2.5743,0;1.116,1.067,0;1.299,1.75,0;.616,1.933,0;-.7633,-4.1119,0;-.5577,-3.1332,0;3.3287,-5.9161,0;4.5074,-2.8213,0;-1.9728,-3.7894,0;
Duplicates	DB02896
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002750-0000002999/DB02896.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002750-0000002999/DB02896.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002750-0000002999/DB02896.sdf