CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5187687 (2529613)

Formula C₁₂H₁₆N₄O₄S₂

MW 344.4

InChIKey DOPAHDYKAYTFCY-WYUMXYHSNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 38

Number_Heavy_Atoms 22

Number_Rings 3

Number_Bonds 40

Rotat_Bonds 7

Unbranched_Chain 2

Chiral_Centers 4

ONatoms 8

HB_Donor 4

HB_Acceptor 6

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 7

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 8

Lipinski_Violations 0

XLogP3 0

XLogP 0.57

logP -0.0493

PSA 174.98

MR 81.7761

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -80.52514

PM7_Total_Energy_ev -3967.94043

PM7_Electronic_Energy_ev -29077.28172

PM7_Dipole_Debye 3.81782

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.562

PM7_LUMO_Energy_ev -1.351

PM7_COSMO_Area_square_ang 320.57

PM7_COSMO_Volue_cubic_ang 371.96

PM7_Electron_Affinity_ev 1.351

PM7_Ionization_Energy_ev 8.562

PM7_Energy_Gap_ev 7.211

PM7_Global_Hardness_ev 3.6055

PM7_Global_Softness_ev 0.2773540424351685

PM7_Chemical_Potential_ev -4.9565

PM7_Electronigativity_ev 4.9565

PM7_Back_Donation_Energy_ev -0.901375

PM7_Electrophilicity_ev 3.4068634378033558

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

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

Canonical_SMILES CSc1nc(SC)c2c(n1)c(n[nH]2)[C@@H]1O[C@@H]([C@H]([C@H]1O)O)CO

InChI 1/C12H16N4O4S2/c1-21-11-7-5(13-12(14-11)22-2)6(15-16-7)10-9(19)8(18)4(3-17)20-10/h4,8-10,17-19H,3H2,1-2H3,(H,15,16)/f/h16H

InChI_3D 1S/C12H16N4O4S2/c1-21-11-7-5(13-12(14-11)22-2)6(15-16-7)10-9(19)8(18)4(3-17)20-10/h4,8-10,17-19H,3H2,1-2H3,(H,15,16)/t4-,8-,9-,10+/m1/s1

AuxInfo 1/1/N:10,11,12,9,1,3,2,8,7,6,4,5,13,15,14,16,20,19,18,17,21,22/F:m/rA:38cCCCCCCCCCCCCNNNNOOOOSSHHHHHHHHHHHHHHHH/rB:d1;s1;s2;;s3;s6;s7;s8;;;s9;s1d5;d3;d4s5;s2s14;s6s9;s7;s8;s12;s4s10;s5s11;s6;s7;s8;s9;s10;s10;s10;s11;s11;s11;s12;s12;s16;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;-1.7319,-3.0149,0;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;4.6947,-2.0532,0;5.3656,-4.8541,0;2.6009,-7.3109,0;0,1,0;-1.7333,-2.0149,0;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;-1.2319,-3.0142,0;-2.2319,-3.0156,0;-1.7312,-3.5149,0;2.4339,-6.2054,0;3.3851,-6.514,0;1.9803,.2786,0;4.6423,-1.556,0;5.8222,-4.6503,0;2.1118,-7.415,0;

Duplicates CHEMBL5187687

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187500-0005187749/CHEMBL5187687.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187500-0005187749/CHEMBL5187687.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187500-0005187749/CHEMBL5187687.sdf

Formula	C₁₂H₁₆N₄O₄S₂
MW	344.4
InChIKey	DOPAHDYKAYTFCY-WYUMXYHSNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	38
Number_Heavy_Atoms	22
Number_Rings	3
Number_Bonds	40
Rotat_Bonds	7
Unbranched_Chain	2
Chiral_Centers	4
ONatoms	8
HB_Donor	4
HB_Acceptor	6
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	7
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	8
Lipinski_Violations	0
XLogP3	0
XLogP	0.57
logP	-0.0493
PSA	174.98
MR	81.7761
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-80.52514
PM7_Total_Energy_ev	-3967.94043
PM7_Electronic_Energy_ev	-29077.28172
PM7_Dipole_Debye	3.81782
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.562
PM7_LUMO_Energy_ev	-1.351
PM7_COSMO_Area_square_ang	320.57
PM7_COSMO_Volue_cubic_ang	371.96
PM7_Electron_Affinity_ev	1.351
PM7_Ionization_Energy_ev	8.562
PM7_Energy_Gap_ev	7.211
PM7_Global_Hardness_ev	3.6055
PM7_Global_Softness_ev	0.2773540424351685
PM7_Chemical_Potential_ev	-4.9565
PM7_Electronigativity_ev	4.9565
PM7_Back_Donation_Energy_ev	-0.901375
PM7_Electrophilicity_ev	3.4068634378033558
OPENEYE_Name	(2~{S},3~{R},4~{S},5~{R})-2-[5,7-bis(methylsulfanyl)-1~{H}-pyrazolo[4,3-d]pyrimidin-3-yl]-5-(hydroxymethyl)tetrahydrofuran-3,4-diol
SMILES	c12c(c(nc(n1)SC)SC)[nH]nc2C3C(C(C(O3)CO)O)O
Canonical_SMILES	CSc1nc(SC)c2c(n1)c(n[nH]2)[C@@H]1O[C@@H]([C@H]([C@H]1O)O)CO
InChI	1/C12H16N4O4S2/c1-21-11-7-5(13-12(14-11)22-2)6(15-16-7)10-9(19)8(18)4(3-17)20-10/h4,8-10,17-19H,3H2,1-2H3,(H,15,16)/f/h16H
InChI_3D	1S/C12H16N4O4S2/c1-21-11-7-5(13-12(14-11)22-2)6(15-16-7)10-9(19)8(18)4(3-17)20-10/h4,8-10,17-19H,3H2,1-2H3,(H,15,16)/t4-,8-,9-,10+/m1/s1
AuxInfo	1/1/N:10,11,12,9,1,3,2,8,7,6,4,5,13,15,14,16,20,19,18,17,21,22/F:m/rA:38cCCCCCCCCCCCCNNNNOOOOSSHHHHHHHHHHHHHHHH/rB:d1;s1;s2;;s3;s6;s7;s8;;;s9;s1d5;d3;d4s5;s2s14;s6s9;s7;s8;s12;s4s10;s5s11;s6;s7;s8;s9;s10;s10;s10;s11;s11;s11;s12;s12;s16;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;-1.7319,-3.0149,0;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;4.6947,-2.0532,0;5.3656,-4.8541,0;2.6009,-7.3109,0;0,1,0;-1.7333,-2.0149,0;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;-1.2319,-3.0142,0;-2.2319,-3.0156,0;-1.7312,-3.5149,0;2.4339,-6.2054,0;3.3851,-6.514,0;1.9803,.2786,0;4.6423,-1.556,0;5.8222,-4.6503,0;2.1118,-7.415,0;
Duplicates	CHEMBL5187687
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187500-0005187749/CHEMBL5187687.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187500-0005187749/CHEMBL5187687.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187500-0005187749/CHEMBL5187687.sdf