CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5194583_t0 (2537201)

Formula C₁₁H₁₄N₄O₅S

MW 314.32

InChIKey XRWSTDHKWMPRNY-HKZSAXFUNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 35

Number_Heavy_Atoms 21

Number_Rings 3

Number_Bonds 37

Rotat_Bonds 7

Unbranched_Chain 2

Chiral_Centers 4

ONatoms 9

HB_Donor 5

HB_Acceptor 7

OpenEye_HB_Donors 5

OpenEye_HB_Acceptors 7

Lipinski_HB_Donors 5

Lipinski_HB_Acceptors 9

Lipinski_Violations 0

XLogP3 0

XLogP -0.9

logP -1.0656

PSA 169.91

MR 72.0781

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -113.91697

PM7_Total_Energy_ev -3936.18913

PM7_Electronic_Energy_ev -27327.94372

PM7_Dipole_Debye 5.59647

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.11

PM7_LUMO_Energy_ev -1.563

PM7_COSMO_Area_square_ang 293.27

PM7_COSMO_Volue_cubic_ang 328.53

PM7_Electron_Affinity_ev 1.563

PM7_Ionization_Energy_ev 9.11

PM7_Energy_Gap_ev 7.547

PM7_Global_Hardness_ev 3.7735

PM7_Global_Softness_ev 0.26500596263415926

PM7_Chemical_Potential_ev -5.3365

PM7_Electronigativity_ev 5.3365

PM7_Back_Donation_Energy_ev -0.943375

PM7_Electrophilicity_ev 3.7734506757652047

OPENEYE_Name (2~{R},3~{S},4~{R},5~{S})-2-(hydroxymethyl)-5-(5-hydroxy-7-methylsulfanyl-1~{H}-pyrazolo[4,3-d]pyrimidin-3-yl)tetrahydrofuran-3,4-diol

SMILES c12c(c(nc(n1)O)SC)[nH]nc2C3C(C(C(O3)CO)O)O

Canonical_SMILES OC[C@H]1O[C@H]([C@@H]([C@@H]1O)O)c1n[nH]c2c1nc(O)nc2SC

InChI 1/C11H14N4O5S/c1-21-10-6-4(12-11(19)13-10)5(14-15-6)9-8(18)7(17)3(2-16)20-9/h3,7-9,16-18H,2H2,1H3,(H,14,15)(H,12,13,19)/f/h15,19H

InChI_3D 1S/C11H14N4O5S/c1-21-10-6-4(12-11(19)13-10)5(14-15-6)9-8(18)7(17)3(2-16)20-9/h3,7-9,16-18H,2H2,1H3,(H,14,15)(H,12,13,19)/t3-,7-,8-,9+/m1/s1

AuxInfo 1/1/N:10,11,9,1,3,2,8,7,6,4,5,12,14,13,15,20,19,18,17,16,21/F:m/rA:35cCCCCCCCCCCCNNNNOOOOOSHHHHHHHHHHHHHH/rB:d1;s1;s2;;s3;s6;s7;s8;;s9;s1d5;d3;d4s5;s2s13;s6s9;s5;s7;s8;s11;s4s10;s6;s7;s8;s9;s10;s10;s10;s11;s11;s15;s17;s18;s19;s20;/rC:.868,-1.515,0;.868,-.5079,0;1.8258,-1.8263,0;;-.868,-1.5137,0;2.3665,-3.4907,0;3.2792,-3.0822,0;3.9488,-3.8269,0;3.4496,-4.6951,0;.866,1.5,0;2.9095,-6.3597,0;0,-2.0116,0;2.4178,-1.0115,0;-.868,-.5079,0;1.8258,-.1969,0;2.467,-4.486,0;-1.7333,-2.0149,0;4.6947,-2.0532,0;5.3656,-4.8541,0;2.6009,-7.3109,0;0,1,0;1.8772,-3.5936,0;3.0287,-2.6494,0;4.2833,-3.4552,0;3.9066,-4.898,0;1.116,1.067,0;1.299,1.75,0;.616,1.933,0;2.4339,-6.2054,0;3.3851,-6.514,0;1.9803,.2786,0;-1.7326,-2.5149,0;4.6423,-1.556,0;5.8222,-4.6503,0;2.1118,-7.415,0;

Duplicates CHEMBL5194583_t0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194500-0005194749/CHEMBL5194583_t0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194500-0005194749/CHEMBL5194583_t0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194500-0005194749/CHEMBL5194583_t0.sdf

Formula	C₁₁H₁₄N₄O₅S
MW	314.32
InChIKey	XRWSTDHKWMPRNY-HKZSAXFUNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	35
Number_Heavy_Atoms	21
Number_Rings	3
Number_Bonds	37
Rotat_Bonds	7
Unbranched_Chain	2
Chiral_Centers	4
ONatoms	9
HB_Donor	5
HB_Acceptor	7
OpenEye_HB_Donors	5
OpenEye_HB_Acceptors	7
Lipinski_HB_Donors	5
Lipinski_HB_Acceptors	9
Lipinski_Violations	0
XLogP3	0
XLogP	-0.9
logP	-1.0656
PSA	169.91
MR	72.0781
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-113.91697
PM7_Total_Energy_ev	-3936.18913
PM7_Electronic_Energy_ev	-27327.94372
PM7_Dipole_Debye	5.59647
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.11
PM7_LUMO_Energy_ev	-1.563
PM7_COSMO_Area_square_ang	293.27
PM7_COSMO_Volue_cubic_ang	328.53
PM7_Electron_Affinity_ev	1.563
PM7_Ionization_Energy_ev	9.11
PM7_Energy_Gap_ev	7.547
PM7_Global_Hardness_ev	3.7735
PM7_Global_Softness_ev	0.26500596263415926
PM7_Chemical_Potential_ev	-5.3365
PM7_Electronigativity_ev	5.3365
PM7_Back_Donation_Energy_ev	-0.943375
PM7_Electrophilicity_ev	3.7734506757652047
OPENEYE_Name	(2~{R},3~{S},4~{R},5~{S})-2-(hydroxymethyl)-5-(5-hydroxy-7-methylsulfanyl-1~{H}-pyrazolo[4,3-d]pyrimidin-3-yl)tetrahydrofuran-3,4-diol
SMILES	c12c(c(nc(n1)O)SC)[nH]nc2C3C(C(C(O3)CO)O)O
Canonical_SMILES	OC[C@H]1O[C@H]([C@@H]([C@@H]1O)O)c1n[nH]c2c1nc(O)nc2SC
InChI	1/C11H14N4O5S/c1-21-10-6-4(12-11(19)13-10)5(14-15-6)9-8(18)7(17)3(2-16)20-9/h3,7-9,16-18H,2H2,1H3,(H,14,15)(H,12,13,19)/f/h15,19H
InChI_3D	1S/C11H14N4O5S/c1-21-10-6-4(12-11(19)13-10)5(14-15-6)9-8(18)7(17)3(2-16)20-9/h3,7-9,16-18H,2H2,1H3,(H,14,15)(H,12,13,19)/t3-,7-,8-,9+/m1/s1
AuxInfo	1/1/N:10,11,9,1,3,2,8,7,6,4,5,12,14,13,15,20,19,18,17,16,21/F:m/rA:35cCCCCCCCCCCCNNNNOOOOOSHHHHHHHHHHHHHH/rB:d1;s1;s2;;s3;s6;s7;s8;;s9;s1d5;d3;d4s5;s2s13;s6s9;s5;s7;s8;s11;s4s10;s6;s7;s8;s9;s10;s10;s10;s11;s11;s15;s17;s18;s19;s20;/rC:.868,-1.515,0;.868,-.5079,0;1.8258,-1.8263,0;;-.868,-1.5137,0;2.3665,-3.4907,0;3.2792,-3.0822,0;3.9488,-3.8269,0;3.4496,-4.6951,0;.866,1.5,0;2.9095,-6.3597,0;0,-2.0116,0;2.4178,-1.0115,0;-.868,-.5079,0;1.8258,-.1969,0;2.467,-4.486,0;-1.7333,-2.0149,0;4.6947,-2.0532,0;5.3656,-4.8541,0;2.6009,-7.3109,0;0,1,0;1.8772,-3.5936,0;3.0287,-2.6494,0;4.2833,-3.4552,0;3.9066,-4.898,0;1.116,1.067,0;1.299,1.75,0;.616,1.933,0;2.4339,-6.2054,0;3.3851,-6.514,0;1.9803,.2786,0;-1.7326,-2.5149,0;4.6423,-1.556,0;5.8222,-4.6503,0;2.1118,-7.415,0;
Duplicates	CHEMBL5194583_t0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194500-0005194749/CHEMBL5194583_t0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194500-0005194749/CHEMBL5194583_t0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194500-0005194749/CHEMBL5194583_t0.sdf