CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5197278 (2540140)

Formula C₁₄H₂₀N₄O₄S

MW 340.4

InChIKey CRJUBWFKGPUOLQ-GPQMBLKYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 43

Number_Heavy_Atoms 23

Number_Rings 3

Number_Bonds 45

Rotat_Bonds 9

Unbranched_Chain 5

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 0.92

logP 0.3991

PSA 149.68

MR 84.4761

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -88.88261

PM7_Total_Energy_ev -4090.85824

PM7_Electronic_Energy_ev -30043.84773

PM7_Dipole_Debye 3.66835

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.96

PM7_LUMO_Energy_ev -1.347

PM7_COSMO_Area_square_ang 344.33

PM7_COSMO_Volue_cubic_ang 381.09

PM7_Electron_Affinity_ev 1.347

PM7_Ionization_Energy_ev 8.96

PM7_Energy_Gap_ev 7.613

PM7_Global_Hardness_ev 3.8065

PM7_Global_Softness_ev 0.2627085248916327

PM7_Chemical_Potential_ev -5.1535

PM7_Electronigativity_ev 5.1535

PM7_Back_Donation_Energy_ev -0.951625

PM7_Electrophilicity_ev 3.4885803559700514

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

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

Canonical_SMILES CCCCSc1ncnc2c1[nH]nc2[C@@H]1O[C@@H]([C@H]([C@H]1O)O)CO

InChI 1/C14H20N4O4S/c1-2-3-4-23-14-10-8(15-6-16-14)9(17-18-10)13-12(21)11(20)7(5-19)22-13/h6-7,11-13,19-21H,2-5H2,1H3,(H,17,18)/f/h18H

InChI_3D 1S/C14H20N4O4S/c1-2-3-4-23-14-10-8(15-6-16-14)9(17-18-10)13-12(21)11(20)7(5-19)22-13/h6-7,11-13,19-21H,2-5H2,1H3,(H,17,18)/t7-,11-,12-,13+/m1/s1

AuxInfo 1/1/N:10,12,13,14,11,1,9,2,4,3,8,7,6,5,15,16,17,18,22,21,20,19,23/F:m/rA:43cCCCCCCCCCCCCCCNNNNOOOOSHHHHHHHHHHHHHHHHHHHH/rB:;d2;s2;s3;s4;s6;s7;s8;;s9;s10;s12;s13;d1s2;s1d5;d4;s3s17;s6s9;s7;s8;s11;s5s14;s1;s6;s7;s8;s9;s10;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s18;s20;s21;s22;/rC:-.868,-1.5137,0;.868,-1.515,0;.868,-.5079,0;1.8258,-1.8263,0;;2.3665,-3.4907,0;3.2792,-3.0822,0;3.9488,-3.8269,0;3.4496,-4.6951,0;-3.4641,3,0;2.9095,-6.3597,0;-2.5981,2.5,0;-1.7321,2,0;-.866,1.5,0;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;1.8772,-3.5936,0;3.0287,-2.6494,0;4.2833,-3.4552,0;3.9066,-4.898,0;-3.7141,2.567,0;-3.2141,3.433,0;-3.8971,3.25,0;2.4339,-6.2054,0;3.3851,-6.514,0;-2.3481,2.933,0;-2.8481,2.067,0;-1.4821,2.433,0;-1.9821,1.567,0;-.616,1.933,0;-1.116,1.067,0;1.9803,.2786,0;4.6423,-1.556,0;5.8222,-4.6503,0;2.1118,-7.415,0;

Duplicates CHEMBL5197278

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197250-0005197499/CHEMBL5197278.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197250-0005197499/CHEMBL5197278.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197250-0005197499/CHEMBL5197278.sdf

Formula	C₁₄H₂₀N₄O₄S
MW	340.4
InChIKey	CRJUBWFKGPUOLQ-GPQMBLKYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	43
Number_Heavy_Atoms	23
Number_Rings	3
Number_Bonds	45
Rotat_Bonds	9
Unbranched_Chain	5
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	0.92
logP	0.3991
PSA	149.68
MR	84.4761
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-88.88261
PM7_Total_Energy_ev	-4090.85824
PM7_Electronic_Energy_ev	-30043.84773
PM7_Dipole_Debye	3.66835
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.96
PM7_LUMO_Energy_ev	-1.347
PM7_COSMO_Area_square_ang	344.33
PM7_COSMO_Volue_cubic_ang	381.09
PM7_Electron_Affinity_ev	1.347
PM7_Ionization_Energy_ev	8.96
PM7_Energy_Gap_ev	7.613
PM7_Global_Hardness_ev	3.8065
PM7_Global_Softness_ev	0.2627085248916327
PM7_Chemical_Potential_ev	-5.1535
PM7_Electronigativity_ev	5.1535
PM7_Back_Donation_Energy_ev	-0.951625
PM7_Electrophilicity_ev	3.4885803559700514
OPENEYE_Name	(2~{S},3~{R},4~{S},5~{R})-2-(7-butylsulfanyl-1~{H}-pyrazolo[4,3-d]pyrimidin-3-yl)-5-(hydroxymethyl)tetrahydrofuran-3,4-diol
SMILES	c1nc2c(c(n1)SCCCC)[nH]nc2C3C(C(C(O3)CO)O)O
Canonical_SMILES	CCCCSc1ncnc2c1[nH]nc2[C@@H]1O[C@@H]([C@H]([C@H]1O)O)CO
InChI	1/C14H20N4O4S/c1-2-3-4-23-14-10-8(15-6-16-14)9(17-18-10)13-12(21)11(20)7(5-19)22-13/h6-7,11-13,19-21H,2-5H2,1H3,(H,17,18)/f/h18H
InChI_3D	1S/C14H20N4O4S/c1-2-3-4-23-14-10-8(15-6-16-14)9(17-18-10)13-12(21)11(20)7(5-19)22-13/h6-7,11-13,19-21H,2-5H2,1H3,(H,17,18)/t7-,11-,12-,13+/m1/s1
AuxInfo	1/1/N:10,12,13,14,11,1,9,2,4,3,8,7,6,5,15,16,17,18,22,21,20,19,23/F:m/rA:43cCCCCCCCCCCCCCCNNNNOOOOSHHHHHHHHHHHHHHHHHHHH/rB:;d2;s2;s3;s4;s6;s7;s8;;s9;s10;s12;s13;d1s2;s1d5;d4;s3s17;s6s9;s7;s8;s11;s5s14;s1;s6;s7;s8;s9;s10;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s18;s20;s21;s22;/rC:-.868,-1.5137,0;.868,-1.515,0;.868,-.5079,0;1.8258,-1.8263,0;;2.3665,-3.4907,0;3.2792,-3.0822,0;3.9488,-3.8269,0;3.4496,-4.6951,0;-3.4641,3,0;2.9095,-6.3597,0;-2.5981,2.5,0;-1.7321,2,0;-.866,1.5,0;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;1.8772,-3.5936,0;3.0287,-2.6494,0;4.2833,-3.4552,0;3.9066,-4.898,0;-3.7141,2.567,0;-3.2141,3.433,0;-3.8971,3.25,0;2.4339,-6.2054,0;3.3851,-6.514,0;-2.3481,2.933,0;-2.8481,2.067,0;-1.4821,2.433,0;-1.9821,1.567,0;-.616,1.933,0;-1.116,1.067,0;1.9803,.2786,0;4.6423,-1.556,0;5.8222,-4.6503,0;2.1118,-7.415,0;
Duplicates	CHEMBL5197278
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197250-0005197499/CHEMBL5197278.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197250-0005197499/CHEMBL5197278.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197250-0005197499/CHEMBL5197278.sdf