CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5198395 (2541317)

Formula C₁₂H₁₃F₃N₄O₄S

MW 366.32

InChIKey RQAOQQDIVQDUPC-LILDFLRNNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 37

Number_Heavy_Atoms 24

Number_Rings 3

Number_Bonds 39

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 0.27

logP 0.1613

PSA 149.68

MR 75.0531

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -227.9304

PM7_Total_Energy_ev -5147.95094

PM7_Electronic_Energy_ev -33288.94165

PM7_Dipole_Debye 2.19299

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.39

PM7_LUMO_Energy_ev -1.725

PM7_COSMO_Area_square_ang 327.49

PM7_COSMO_Volue_cubic_ang 366.27

PM7_Electron_Affinity_ev 1.725

PM7_Ionization_Energy_ev 9.39

PM7_Energy_Gap_ev 7.665

PM7_Global_Hardness_ev 3.8325

PM7_Global_Softness_ev 0.2609262883235486

PM7_Chemical_Potential_ev -5.5575

PM7_Electronigativity_ev 5.5575

PM7_Back_Donation_Energy_ev -0.958125

PM7_Electrophilicity_ev 4.02945939334638

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

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

Canonical_SMILES OC[C@H]1O[C@H]([C@@H]([C@@H]1O)O)c1n[nH]c2c1ncnc2SCC(F)(F)F

InChI 1/C12H13F3N4O4S/c13-12(14,15)2-24-11-7-5(16-3-17-11)6(18-19-7)10-9(22)8(21)4(1-20)23-10/h3-4,8-10,20-22H,1-2H2,(H,18,19)/f/h19H

InChI_3D 1S/C12H13F3N4O4S/c13-12(14,15)2-24-11-7-5(16-3-17-11)6(18-19-7)10-9(22)8(21)4(1-20)23-10/h3-4,8-10,20-22H,1-2H2,(H,18,19)/t4-,8-,9-,10+/m1/s1

AuxInfo 1/1/N:10,11,1,9,2,4,3,8,7,6,5,12,21,22,23,13,14,15,16,20,19,18,17,24/E:(13,14,15)/F:m/E:m/rA:37cCCCCCCCCCCCCNNNNOOOOFFFSHHHHHHHHHHHHH/rB:;d2;s2;s3;s4;s6;s7;s8;s9;;s11;d1s2;s1d5;d4;s3s15;s6s9;s7;s8;s10;s12;s12;s12;s5s11;s1;s6;s7;s8;s9;s10;s10;s11;s11;s16;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;3.2792,-3.0822,0;3.9488,-3.8269,0;3.4496,-4.6951,0;2.9095,-6.3597,0;-.866,1.5,0;-1.7321,2,0;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;-2.2321,1.134,0;-1.2321,2.866,0;-2.5981,2.5,0;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;2.4339,-6.2054,0;3.3851,-6.514,0;-.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 CHEMBL5198395

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198250-0005198499/CHEMBL5198395.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198250-0005198499/CHEMBL5198395.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198250-0005198499/CHEMBL5198395.sdf

Formula	C₁₂H₁₃F₃N₄O₄S
MW	366.32
InChIKey	RQAOQQDIVQDUPC-LILDFLRNNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	37
Number_Heavy_Atoms	24
Number_Rings	3
Number_Bonds	39
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	0.27
logP	0.1613
PSA	149.68
MR	75.0531
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-227.9304
PM7_Total_Energy_ev	-5147.95094
PM7_Electronic_Energy_ev	-33288.94165
PM7_Dipole_Debye	2.19299
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.39
PM7_LUMO_Energy_ev	-1.725
PM7_COSMO_Area_square_ang	327.49
PM7_COSMO_Volue_cubic_ang	366.27
PM7_Electron_Affinity_ev	1.725
PM7_Ionization_Energy_ev	9.39
PM7_Energy_Gap_ev	7.665
PM7_Global_Hardness_ev	3.8325
PM7_Global_Softness_ev	0.2609262883235486
PM7_Chemical_Potential_ev	-5.5575
PM7_Electronigativity_ev	5.5575
PM7_Back_Donation_Energy_ev	-0.958125
PM7_Electrophilicity_ev	4.02945939334638
OPENEYE_Name	(2~{R},3~{S},4~{R},5~{S})-2-(hydroxymethyl)-5-[7-(2,2,2-trifluoroethylsulfanyl)-1~{H}-pyrazolo[4,3-d]pyrimidin-3-yl]tetrahydrofuran-3,4-diol
SMILES	c1nc2c(c(n1)SCC(F)(F)F)[nH]nc2C3C(C(C(O3)CO)O)O
Canonical_SMILES	OC[C@H]1O[C@H]([C@@H]([C@@H]1O)O)c1n[nH]c2c1ncnc2SCC(F)(F)F
InChI	1/C12H13F3N4O4S/c13-12(14,15)2-24-11-7-5(16-3-17-11)6(18-19-7)10-9(22)8(21)4(1-20)23-10/h3-4,8-10,20-22H,1-2H2,(H,18,19)/f/h19H
InChI_3D	1S/C12H13F3N4O4S/c13-12(14,15)2-24-11-7-5(16-3-17-11)6(18-19-7)10-9(22)8(21)4(1-20)23-10/h3-4,8-10,20-22H,1-2H2,(H,18,19)/t4-,8-,9-,10+/m1/s1
AuxInfo	1/1/N:10,11,1,9,2,4,3,8,7,6,5,12,21,22,23,13,14,15,16,20,19,18,17,24/E:(13,14,15)/F:m/E:m/rA:37cCCCCCCCCCCCCNNNNOOOOFFFSHHHHHHHHHHHHH/rB:;d2;s2;s3;s4;s6;s7;s8;s9;;s11;d1s2;s1d5;d4;s3s15;s6s9;s7;s8;s10;s12;s12;s12;s5s11;s1;s6;s7;s8;s9;s10;s10;s11;s11;s16;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;3.2792,-3.0822,0;3.9488,-3.8269,0;3.4496,-4.6951,0;2.9095,-6.3597,0;-.866,1.5,0;-1.7321,2,0;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;-2.2321,1.134,0;-1.2321,2.866,0;-2.5981,2.5,0;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;2.4339,-6.2054,0;3.3851,-6.514,0;-.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	CHEMBL5198395
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198250-0005198499/CHEMBL5198395.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198250-0005198499/CHEMBL5198395.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198250-0005198499/CHEMBL5198395.sdf