CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5193873 (2536430)

Formula C₁₃H₁₆N₄O₄S

MW 324.35

InChIKey AVANJXLHYHZOTG-HCKMINDGNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 38

Number_Heavy_Atoms 22

Number_Rings 3

Number_Bonds 40

Rotat_Bonds 8

Unbranched_Chain 4

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 0.25

logP -0.215

PSA 149.68

MR 79.1951

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -60.86891

PM7_Total_Energy_ev -3913.20311

PM7_Electronic_Energy_ev -27796.87138

PM7_Dipole_Debye 2.19842

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.052

PM7_LUMO_Energy_ev -1.433

PM7_COSMO_Area_square_ang 319.26

PM7_COSMO_Volue_cubic_ang 355.99

PM7_Electron_Affinity_ev 1.433

PM7_Ionization_Energy_ev 9.052

PM7_Energy_Gap_ev 7.619

PM7_Global_Hardness_ev 3.8095

PM7_Global_Softness_ev 0.262501640635254

PM7_Chemical_Potential_ev -5.2425

PM7_Electronigativity_ev 5.2425

PM7_Back_Donation_Energy_ev -0.952375

PM7_Electrophilicity_ev 3.6072721157632235

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

SMILES c1nc2c(c(n1)SCC=C)[nH]nc2C3C(C(C(O3)CO)O)O

Canonical_SMILES C=CCSc1ncnc2c1[nH]nc2[C@@H]1O[C@@H]([C@H]([C@H]1O)O)CO

InChI 1/C13H16N4O4S/c1-2-3-22-13-9-7(14-5-15-13)8(16-17-9)12-11(20)10(19)6(4-18)21-12/h2,5-6,10-12,18-20H,1,3-4H2,(H,16,17)/f/h17H

InChI_3D 1S/C13H16N4O4S/c1-2-3-22-13-9-7(14-5-15-13)8(16-17-9)12-11(20)10(19)6(4-18)21-12/h2,5-6,10-12,18-20H,1,3-4H2,(H,16,17)/t6-,10-,11-,12+/m1/s1

AuxInfo 1/1/N:6,7,12,13,1,11,2,4,3,10,9,8,5,14,15,16,17,21,20,19,18,22/F:m/rA:38cCCCCCCCCCCCCCNNNNOOOOSHHHHHHHHHHHHHHHH/rB:;d2;s2;s3;;d6;s4;s8;s9;s10;s7;s11;d1s2;s1d5;d4;s3s16;s8s11;s9;s10;s13;s5s12;s1;s6;s6;s7;s8;s9;s10;s11;s12;s12;s13;s13;s17;s19;s20;s21;/rC:-.868,-1.5137,0;.868,-1.515,0;.868,-.5079,0;1.8258,-1.8263,0;;1.7321,3,0;1.7321,2,0;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;-.868,-.5079,0;2.4178,-1.0115,0;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;-1.3007,-1.7643,0;2.1651,3.25,0;1.299,3.25,0;2.1651,1.75,0;1.8772,-3.5936,0;3.0287,-2.6494,0;4.2833,-3.4552,0;3.9066,-4.898,0;.616,1.933,0;1.116,1.067,0;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 CHEMBL5193873

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193750-0005193999/CHEMBL5193873.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193750-0005193999/CHEMBL5193873.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193750-0005193999/CHEMBL5193873.sdf

Formula	C₁₃H₁₆N₄O₄S
MW	324.35
InChIKey	AVANJXLHYHZOTG-HCKMINDGNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	38
Number_Heavy_Atoms	22
Number_Rings	3
Number_Bonds	40
Rotat_Bonds	8
Unbranched_Chain	4
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	0.25
logP	-0.215
PSA	149.68
MR	79.1951
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-60.86891
PM7_Total_Energy_ev	-3913.20311
PM7_Electronic_Energy_ev	-27796.87138
PM7_Dipole_Debye	2.19842
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.052
PM7_LUMO_Energy_ev	-1.433
PM7_COSMO_Area_square_ang	319.26
PM7_COSMO_Volue_cubic_ang	355.99
PM7_Electron_Affinity_ev	1.433
PM7_Ionization_Energy_ev	9.052
PM7_Energy_Gap_ev	7.619
PM7_Global_Hardness_ev	3.8095
PM7_Global_Softness_ev	0.262501640635254
PM7_Chemical_Potential_ev	-5.2425
PM7_Electronigativity_ev	5.2425
PM7_Back_Donation_Energy_ev	-0.952375
PM7_Electrophilicity_ev	3.6072721157632235
OPENEYE_Name	(2~{S},3~{R},4~{S},5~{R})-2-(7-allylsulfanyl-1~{H}-pyrazolo[4,3-d]pyrimidin-3-yl)-5-(hydroxymethyl)tetrahydrofuran-3,4-diol
SMILES	c1nc2c(c(n1)SCC=C)[nH]nc2C3C(C(C(O3)CO)O)O
Canonical_SMILES	C=CCSc1ncnc2c1[nH]nc2[C@@H]1O[C@@H]([C@H]([C@H]1O)O)CO
InChI	1/C13H16N4O4S/c1-2-3-22-13-9-7(14-5-15-13)8(16-17-9)12-11(20)10(19)6(4-18)21-12/h2,5-6,10-12,18-20H,1,3-4H2,(H,16,17)/f/h17H
InChI_3D	1S/C13H16N4O4S/c1-2-3-22-13-9-7(14-5-15-13)8(16-17-9)12-11(20)10(19)6(4-18)21-12/h2,5-6,10-12,18-20H,1,3-4H2,(H,16,17)/t6-,10-,11-,12+/m1/s1
AuxInfo	1/1/N:6,7,12,13,1,11,2,4,3,10,9,8,5,14,15,16,17,21,20,19,18,22/F:m/rA:38cCCCCCCCCCCCCCNNNNOOOOSHHHHHHHHHHHHHHHH/rB:;d2;s2;s3;;d6;s4;s8;s9;s10;s7;s11;d1s2;s1d5;d4;s3s16;s8s11;s9;s10;s13;s5s12;s1;s6;s6;s7;s8;s9;s10;s11;s12;s12;s13;s13;s17;s19;s20;s21;/rC:-.868,-1.5137,0;.868,-1.515,0;.868,-.5079,0;1.8258,-1.8263,0;;1.7321,3,0;1.7321,2,0;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;-.868,-.5079,0;2.4178,-1.0115,0;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;-1.3007,-1.7643,0;2.1651,3.25,0;1.299,3.25,0;2.1651,1.75,0;1.8772,-3.5936,0;3.0287,-2.6494,0;4.2833,-3.4552,0;3.9066,-4.898,0;.616,1.933,0;1.116,1.067,0;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	CHEMBL5193873
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193750-0005193999/CHEMBL5193873.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193750-0005193999/CHEMBL5193873.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193750-0005193999/CHEMBL5193873.sdf