CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5198093 (2541008)

Formula C₁₁H₁₄N₄O₃S

MW 282.32

InChIKey GLAPZVKYVYHJEC-YAQRNVERNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 33

Number_Heavy_Atoms 19

Number_Rings 3

Number_Bonds 35

Rotat_Bonds 5

Unbranched_Chain 2

Chiral_Centers 3

ONatoms 7

HB_Donor 3

HB_Acceptor 5

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 6

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP 0.1

logP 0.258

PSA 129.45

MR 68.8933

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -34.58838

PM7_Total_Energy_ev -3345.81163

PM7_Electronic_Energy_ev -22452.3812

PM7_Dipole_Debye 6.06323

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.056

PM7_LUMO_Energy_ev -1.442

PM7_COSMO_Area_square_ang 281.13

PM7_COSMO_Volue_cubic_ang 308.52

PM7_Electron_Affinity_ev 1.442

PM7_Ionization_Energy_ev 9.056

PM7_Energy_Gap_ev 7.614

PM7_Global_Hardness_ev 3.807

PM7_Global_Softness_ev 0.2626740215392698

PM7_Chemical_Potential_ev -5.249

PM7_Electronigativity_ev 5.249

PM7_Back_Donation_Energy_ev -0.95175

PM7_Electrophilicity_ev 3.6185974520619912

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

SMILES c1nc2c(c(n1)SC)[nH]nc2C3C(CC(O3)CO)O

Canonical_SMILES CSc1ncnc2c1[nH]nc2[C@@H]1O[C@@H](C[C@H]1O)CO

InChI 1/C11H14N4O3S/c1-19-11-9-7(12-4-13-11)8(14-15-9)10-6(17)2-5(3-16)18-10/h4-6,10,16-17H,2-3H2,1H3,(H,14,15)/f/h15H

InChI_3D 1S/C11H14N4O3S/c1-19-11-9-7(12-4-13-11)8(14-15-9)10-6(17)2-5(3-16)18-10/h4-6,10,16-17H,2-3H2,1H3,(H,14,15)/t5-,6+,10+/m0/s1

AuxInfo 1/1/N:10,6,11,1,9,8,2,4,3,7,5,12,13,14,15,18,17,16,19/F:m/rA:33cCCCCCCCCCCCNNNNOOOSHHHHHHHHHHHHHH/rB:;d2;s2;s3;;s4;s6s7;s6;;s9;d1s2;s1d5;d4;s3s14;s7s9;s8;s11;s5s10;s1;s6;s6;s7;s8;s9;s10;s10;s10;s11;s11;s15;s17;s18;/rC:-.868,-1.5137,0;.868,-1.515,0;.868,-.5079,0;1.8258,-1.8263,0;;1.965,-4.3904,0;2.1348,-2.7774,0;2.6343,-3.6455,0;1.0521,-3.9822,0;.866,1.5,0;-.6605,-3.6225,0;0,-2.0116,0;-.868,-.5079,0;2.4178,-1.0115,0;1.8258,-.1969,0;1.1523,-2.9869,0;4.0507,-2.6177,0;-1.6392,-3.417,0;0,1,0;-1.3007,-1.7643,0;2.3695,-4.6842,0;1.7146,-4.8232,0;2.5917,-2.5743,0;2.969,-4.017,0;.8978,-4.4578,0;1.116,1.067,0;1.299,1.75,0;.616,1.933,0;-.7633,-4.1119,0;-.5577,-3.1332,0;1.9803,.2786,0;4.5074,-2.8213,0;-1.9728,-3.7894,0;

Duplicates CHEMBL5198093

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198000-0005198249/CHEMBL5198093.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198000-0005198249/CHEMBL5198093.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198000-0005198249/CHEMBL5198093.sdf

Formula	C₁₁H₁₄N₄O₃S
MW	282.32
InChIKey	GLAPZVKYVYHJEC-YAQRNVERNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	33
Number_Heavy_Atoms	19
Number_Rings	3
Number_Bonds	35
Rotat_Bonds	5
Unbranched_Chain	2
Chiral_Centers	3
ONatoms	7
HB_Donor	3
HB_Acceptor	5
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	6
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	0.1
logP	0.258
PSA	129.45
MR	68.8933
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-34.58838
PM7_Total_Energy_ev	-3345.81163
PM7_Electronic_Energy_ev	-22452.3812
PM7_Dipole_Debye	6.06323
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.056
PM7_LUMO_Energy_ev	-1.442
PM7_COSMO_Area_square_ang	281.13
PM7_COSMO_Volue_cubic_ang	308.52
PM7_Electron_Affinity_ev	1.442
PM7_Ionization_Energy_ev	9.056
PM7_Energy_Gap_ev	7.614
PM7_Global_Hardness_ev	3.807
PM7_Global_Softness_ev	0.2626740215392698
PM7_Chemical_Potential_ev	-5.249
PM7_Electronigativity_ev	5.249
PM7_Back_Donation_Energy_ev	-0.95175
PM7_Electrophilicity_ev	3.6185974520619912
OPENEYE_Name	(2~{S},3~{R},5~{S})-5-(hydroxymethyl)-2-(7-methylsulfanyl-1~{H}-pyrazolo[4,3-d]pyrimidin-3-yl)tetrahydrofuran-3-ol
SMILES	c1nc2c(c(n1)SC)[nH]nc2C3C(CC(O3)CO)O
Canonical_SMILES	CSc1ncnc2c1[nH]nc2[C@@H]1O[C@@H](C[C@H]1O)CO
InChI	1/C11H14N4O3S/c1-19-11-9-7(12-4-13-11)8(14-15-9)10-6(17)2-5(3-16)18-10/h4-6,10,16-17H,2-3H2,1H3,(H,14,15)/f/h15H
InChI_3D	1S/C11H14N4O3S/c1-19-11-9-7(12-4-13-11)8(14-15-9)10-6(17)2-5(3-16)18-10/h4-6,10,16-17H,2-3H2,1H3,(H,14,15)/t5-,6+,10+/m0/s1
AuxInfo	1/1/N:10,6,11,1,9,8,2,4,3,7,5,12,13,14,15,18,17,16,19/F:m/rA:33cCCCCCCCCCCCNNNNOOOSHHHHHHHHHHHHHH/rB:;d2;s2;s3;;s4;s6s7;s6;;s9;d1s2;s1d5;d4;s3s14;s7s9;s8;s11;s5s10;s1;s6;s6;s7;s8;s9;s10;s10;s10;s11;s11;s15;s17;s18;/rC:-.868,-1.5137,0;.868,-1.515,0;.868,-.5079,0;1.8258,-1.8263,0;;1.965,-4.3904,0;2.1348,-2.7774,0;2.6343,-3.6455,0;1.0521,-3.9822,0;.866,1.5,0;-.6605,-3.6225,0;0,-2.0116,0;-.868,-.5079,0;2.4178,-1.0115,0;1.8258,-.1969,0;1.1523,-2.9869,0;4.0507,-2.6177,0;-1.6392,-3.417,0;0,1,0;-1.3007,-1.7643,0;2.3695,-4.6842,0;1.7146,-4.8232,0;2.5917,-2.5743,0;2.969,-4.017,0;.8978,-4.4578,0;1.116,1.067,0;1.299,1.75,0;.616,1.933,0;-.7633,-4.1119,0;-.5577,-3.1332,0;1.9803,.2786,0;4.5074,-2.8213,0;-1.9728,-3.7894,0;
Duplicates	CHEMBL5198093
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198000-0005198249/CHEMBL5198093.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198000-0005198249/CHEMBL5198093.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198000-0005198249/CHEMBL5198093.sdf