CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5194583_t1 (2537202)

Formula C₁₁H₁₄N₄O₅S

MW 314.32

InChIKey XRWSTDHKWMPRNY-NLVQTBMLNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 35

Number_Heavy_Atoms 21

Number_Rings 3

Number_Bonds 37

Rotat_Bonds 6

Unbranched_Chain 2

Chiral_Centers 4

ONatoms 9

HB_Donor 5

HB_Acceptor 5

OpenEye_HB_Donors 5

OpenEye_HB_Acceptors 7

Lipinski_HB_Donors 5

Lipinski_HB_Acceptors 9

Lipinski_Violations 0

XLogP3 0

XLogP -0.89

logP -1.4779

PSA 169.65

MR 72.8808

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -128.6561

PM7_Total_Energy_ev -3936.73728

PM7_Electronic_Energy_ev -27642.68405

PM7_Dipole_Debye 3.55246

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.053

PM7_LUMO_Energy_ev -1.127

PM7_COSMO_Area_square_ang 286.95

PM7_COSMO_Volue_cubic_ang 326.53

PM7_Electron_Affinity_ev 1.127

PM7_Ionization_Energy_ev 9.053

PM7_Energy_Gap_ev 7.926

PM7_Global_Hardness_ev 3.963

PM7_Global_Softness_ev 0.25233409033560433

PM7_Chemical_Potential_ev -5.09

PM7_Electronigativity_ev 5.09

PM7_Back_Donation_Energy_ev -0.99075

PM7_Electrophilicity_ev 3.2687484229119352

OPENEYE_Name 3-[(2~{S},3~{R},4~{S},5~{R})-3,4-dihydroxy-5-(hydroxymethyl)tetrahydrofuran-2-yl]-7-methylsulfanyl-1,4-dihydropyrazolo[4,5-d]pyrimidin-5-one

SMILES c12c(c(nc(=O)[nH]1)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]c2c1[nH]c(=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/h12,15H

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;s1s5;d3;d4s5;s2s13;s6s9;d5;s7;s8;s11;s4s10;s6;s7;s8;s9;s10;s10;s10;s11;s11;s12;s15;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;-.0003,-2.5116,0;1.9803,.2786,0;4.6423,-1.556,0;5.8222,-4.6503,0;2.1118,-7.415,0;

Duplicates CHEMBL5194583_t1

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194500-0005194749/CHEMBL5194583_t1.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194500-0005194749/CHEMBL5194583_t1.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194500-0005194749/CHEMBL5194583_t1.sdf

Formula	C₁₁H₁₄N₄O₅S
MW	314.32
InChIKey	XRWSTDHKWMPRNY-NLVQTBMLNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	35
Number_Heavy_Atoms	21
Number_Rings	3
Number_Bonds	37
Rotat_Bonds	6
Unbranched_Chain	2
Chiral_Centers	4
ONatoms	9
HB_Donor	5
HB_Acceptor	5
OpenEye_HB_Donors	5
OpenEye_HB_Acceptors	7
Lipinski_HB_Donors	5
Lipinski_HB_Acceptors	9
Lipinski_Violations	0
XLogP3	0
XLogP	-0.89
logP	-1.4779
PSA	169.65
MR	72.8808
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-128.6561
PM7_Total_Energy_ev	-3936.73728
PM7_Electronic_Energy_ev	-27642.68405
PM7_Dipole_Debye	3.55246
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.053
PM7_LUMO_Energy_ev	-1.127
PM7_COSMO_Area_square_ang	286.95
PM7_COSMO_Volue_cubic_ang	326.53
PM7_Electron_Affinity_ev	1.127
PM7_Ionization_Energy_ev	9.053
PM7_Energy_Gap_ev	7.926
PM7_Global_Hardness_ev	3.963
PM7_Global_Softness_ev	0.25233409033560433
PM7_Chemical_Potential_ev	-5.09
PM7_Electronigativity_ev	5.09
PM7_Back_Donation_Energy_ev	-0.99075
PM7_Electrophilicity_ev	3.2687484229119352
OPENEYE_Name	3-[(2~{S},3~{R},4~{S},5~{R})-3,4-dihydroxy-5-(hydroxymethyl)tetrahydrofuran-2-yl]-7-methylsulfanyl-1,4-dihydropyrazolo[4,5-d]pyrimidin-5-one
SMILES	c12c(c(nc(=O)[nH]1)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]c2c1[nH]c(=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/h12,15H
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;s1s5;d3;d4s5;s2s13;s6s9;d5;s7;s8;s11;s4s10;s6;s7;s8;s9;s10;s10;s10;s11;s11;s12;s15;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;-.0003,-2.5116,0;1.9803,.2786,0;4.6423,-1.556,0;5.8222,-4.6503,0;2.1118,-7.415,0;
Duplicates	CHEMBL5194583_t1
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194500-0005194749/CHEMBL5194583_t1.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194500-0005194749/CHEMBL5194583_t1.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194500-0005194749/CHEMBL5194583_t1.sdf