CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5199952 (2542947)

Formula C₁₂H₁₆N₄O₄S

MW 312.34

InChIKey SKXWTSJYTKCVJU-UHFFFAOYNA-N

Entry_Date 2023-10-01

Net_Charge 0

Number_Atoms 37

Number_Heavy_Atoms 21

Number_Rings 3

Number_Bonds 39

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 -0.65

logP -0.7608

PSA 138.82

MR 74.9564

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -80.87751

PM7_Total_Energy_ev -3790.8859

PM7_Electronic_Energy_ev -27471.49734

PM7_Dipole_Debye 3.61506

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.504

PM7_LUMO_Energy_ev -1.213

PM7_COSMO_Area_square_ang 295.48

PM7_COSMO_Volue_cubic_ang 336.95

PM7_Electron_Affinity_ev 1.213

PM7_Ionization_Energy_ev 8.504

PM7_Energy_Gap_ev 7.291

PM7_Global_Hardness_ev 3.6455

PM7_Global_Softness_ev 0.274310794129749

PM7_Chemical_Potential_ev -4.8585

PM7_Electronigativity_ev 4.8585

PM7_Back_Donation_Energy_ev -0.911375

PM7_Electrophilicity_ev 3.2375561994239472

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

SMILES c1nc2c(c(n1)SC)nn(c2C3C(C(C(O3)CO)O)O)C

Canonical_SMILES OC[C@H]1O[C@H]([C@@H]([C@@H]1O)O)c1n(C)nc2c1ncnc2SC

InChI 1/C12H16N4O4S/c1-16-8(11-10(19)9(18)5(3-17)20-11)6-7(15-16)12(21-2)14-4-13-6/h4-5,9-11,17-19H,3H2,1-2H3

InChI_3D 1S/C12H16N4O4S/c1-16-8(11-10(19)9(18)5(3-17)20-11)6-7(15-16)12(21-2)14-4-13-6/h4-5,9-11,17-19H,3H2,1-2H3/t5-,9-,10-,11+/m1/s1

AuxInfo 1/0/N:10,11,12,1,9,2,3,4,8,7,6,5,13,14,15,16,20,19,18,17,21/rA:37cCCCCCCCCCCCCNNNNOOOOSHHHHHHHHHHHHHHHH/rB:;s2;d2;s3;s4;s6;s7;s8;;;s9;d1s2;s1d5;d3;s4s10s15;s6s9;s7;s8;s12;s5s11;s1;s6;s7;s8;s9;s10;s10;s10;s11;s11;s11;s12;s12;s18;s19;s20;/rC:-.868,-1.5137,0;.868,-1.515,0;.868,-.5079,0;1.8258,-1.8263,0;;2.3665,-3.4907,0;1.388,-3.6965,0;1.2839,-4.6926,0;2.1981,-5.1017,0;3.4178,-1.0114,0;.866,1.5,0;3.6133,-6.131,0;0,-2.0116,0;-.868,-.5079,0;1.8258,-.1969,0;2.4178,-1.0115,0;2.8702,-4.355,0;-.362,-3.696,0;.7413,-6.3564,0;4.422,-6.7192,0;0,1,0;-1.3007,-1.7643,0;2.8229,-3.2864,0;1.3363,-3.1992,0;.7948,-4.5885,0;1.9476,-5.5344,0;3.4178,-.5114,0;3.4178,-1.5114,0;3.9178,-1.0114,0;1.116,1.067,0;1.299,1.75,0;.616,1.933,0;3.9074,-5.7267,0;3.3192,-6.5354,0;-.6122,-4.1289,0;.2521,-6.4598,0;4.8789,-6.5161,0;

Duplicates CHEMBL5199952

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199750-0005199999/CHEMBL5199952.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199750-0005199999/CHEMBL5199952.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199750-0005199999/CHEMBL5199952.sdf

Formula	C₁₂H₁₆N₄O₄S
MW	312.34
InChIKey	SKXWTSJYTKCVJU-UHFFFAOYNA-N
Entry_Date	2023-10-01
Net_Charge	0
Number_Atoms	37
Number_Heavy_Atoms	21
Number_Rings	3
Number_Bonds	39
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	-0.65
logP	-0.7608
PSA	138.82
MR	74.9564
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-80.87751
PM7_Total_Energy_ev	-3790.8859
PM7_Electronic_Energy_ev	-27471.49734
PM7_Dipole_Debye	3.61506
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.504
PM7_LUMO_Energy_ev	-1.213
PM7_COSMO_Area_square_ang	295.48
PM7_COSMO_Volue_cubic_ang	336.95
PM7_Electron_Affinity_ev	1.213
PM7_Ionization_Energy_ev	8.504
PM7_Energy_Gap_ev	7.291
PM7_Global_Hardness_ev	3.6455
PM7_Global_Softness_ev	0.274310794129749
PM7_Chemical_Potential_ev	-4.8585
PM7_Electronigativity_ev	4.8585
PM7_Back_Donation_Energy_ev	-0.911375
PM7_Electrophilicity_ev	3.2375561994239472
OPENEYE_Name	(2~{R},3~{S},4~{R},5~{S})-2-(hydroxymethyl)-5-(2-methyl-7-methylsulfanyl-pyrazolo[4,3-d]pyrimidin-3-yl)tetrahydrofuran-3,4-diol
SMILES	c1nc2c(c(n1)SC)nn(c2C3C(C(C(O3)CO)O)O)C
Canonical_SMILES	OC[C@H]1O[C@H]([C@@H]([C@@H]1O)O)c1n(C)nc2c1ncnc2SC
InChI	1/C12H16N4O4S/c1-16-8(11-10(19)9(18)5(3-17)20-11)6-7(15-16)12(21-2)14-4-13-6/h4-5,9-11,17-19H,3H2,1-2H3
InChI_3D	1S/C12H16N4O4S/c1-16-8(11-10(19)9(18)5(3-17)20-11)6-7(15-16)12(21-2)14-4-13-6/h4-5,9-11,17-19H,3H2,1-2H3/t5-,9-,10-,11+/m1/s1
AuxInfo	1/0/N:10,11,12,1,9,2,3,4,8,7,6,5,13,14,15,16,20,19,18,17,21/rA:37cCCCCCCCCCCCCNNNNOOOOSHHHHHHHHHHHHHHHH/rB:;s2;d2;s3;s4;s6;s7;s8;;;s9;d1s2;s1d5;d3;s4s10s15;s6s9;s7;s8;s12;s5s11;s1;s6;s7;s8;s9;s10;s10;s10;s11;s11;s11;s12;s12;s18;s19;s20;/rC:-.868,-1.5137,0;.868,-1.515,0;.868,-.5079,0;1.8258,-1.8263,0;;2.3665,-3.4907,0;1.388,-3.6965,0;1.2839,-4.6926,0;2.1981,-5.1017,0;3.4178,-1.0114,0;.866,1.5,0;3.6133,-6.131,0;0,-2.0116,0;-.868,-.5079,0;1.8258,-.1969,0;2.4178,-1.0115,0;2.8702,-4.355,0;-.362,-3.696,0;.7413,-6.3564,0;4.422,-6.7192,0;0,1,0;-1.3007,-1.7643,0;2.8229,-3.2864,0;1.3363,-3.1992,0;.7948,-4.5885,0;1.9476,-5.5344,0;3.4178,-.5114,0;3.4178,-1.5114,0;3.9178,-1.0114,0;1.116,1.067,0;1.299,1.75,0;.616,1.933,0;3.9074,-5.7267,0;3.3192,-6.5354,0;-.6122,-4.1289,0;.2521,-6.4598,0;4.8789,-6.5161,0;
Duplicates	CHEMBL5199952
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199750-0005199999/CHEMBL5199952.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199750-0005199999/CHEMBL5199952.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199750-0005199999/CHEMBL5199952.sdf