CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL100107 (112)

Formula C₁₃H₁₇N₃O₃S

MW 295.36

InChIKey JHIYHIGIYNUFEI-HCKMINDGNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 37

Number_Heavy_Atoms 20

Number_Rings 1

Number_Bonds 37

Rotat_Bonds 7

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 6

HB_Donor 1

HB_Acceptor 5

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 2.08

logP 2.12218

PSA 121.4

MR 75.4728

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -82.08657

PM7_Total_Energy_ev -3447.43722

PM7_Electronic_Energy_ev -23747.79609

PM7_Dipole_Debye 6.8951

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.166

PM7_LUMO_Energy_ev -1.267

PM7_COSMO_Area_square_ang 316.3

PM7_COSMO_Volue_cubic_ang 361.64

PM7_Electron_Affinity_ev 1.267

PM7_Ionization_Energy_ev 9.166

PM7_Energy_Gap_ev 7.899

PM7_Global_Hardness_ev 3.9495

PM7_Global_Softness_ev 0.253196607165464

PM7_Chemical_Potential_ev -5.2165

PM7_Electronigativity_ev 5.2165

PM7_Back_Donation_Energy_ev -0.987375

PM7_Electrophilicity_ev 3.4449768641600205

OPENEYE_Name 2-[5-cyano-2-(2,2-dimethylpropyl)-6-methylsulfanyl-pyrimidin-4-yl]oxyacetic acid

SMILES C(#N)c1c(nc(nc1SC)CC(C)(C)C)OCC(=O)O

Canonical_SMILES CSc1nc(nc(c1C#N)OCC(=O)O)CC(C)(C)C

InChI 1/C13H17N3O3S/c1-13(2,3)5-9-15-11(19-7-10(17)18)8(6-14)12(16-9)20-4/h5,7H2,1-4H3,(H,17,18)/f/h17H

InChI_3D 1S/C13H17N3O3S/c1-13(2,3)5-9-15-11(19-7-10(17)18)8(6-14)12(16-9)20-4/h5,7H2,1-4H3,(H,17,18)

AuxInfo 1/1/N:7,8,9,10,11,1,12,2,5,6,3,4,13,14,15,16,17,18,19,20/E:(1,2,3)(17,18)/F:7,8,9,10,11,1,12,2,5,6,3,4,13,14,15,16,18,17,19,20/E:(1,2,3)/rA:37nCCCCCCCCCCCCCNNNOOOSHHHHHHHHHHHHHHHHH/rB:s1;d2;s2;;;;;;;s5;s6;s7s8s9s11;t1;s3d5;d4s5;d6;s6;s3s12;s4s10;s7;s7;s7;s8;s8;s8;s9;s9;s9;s10;s10;s10;s11;s11;s12;s12;s18;/rC:-.8653,-.5012,0;;0,1.0051,0;.8674,-.4976,0;1.7348,1.0051,0;-2.5966,.4976,0;4.3372,2.4976,0;2.9722,2.8676,0;3.9672,1.1326,0;.0014,-1.9976,0;2.6023,1.5026,0;-1.732,1.0001,0;3.4697,2.0001,0;-1.7307,-1.0024,0;.8674,1.5126,0;1.7348,0,0;-3.4641,.9951,0;-2.5937,-.5024,0;-.8675,1.5026,0;.8674,-1.4976,0;4.5859,2.0639,0;4.0885,2.9313,0;4.7709,2.7463,0;3.406,3.1163,0;2.5385,2.6188,0;2.7235,3.3013,0;3.5335,.8839,0;4.401,1.3814,0;4.216,.6989,0;.2514,-2.4306,0;-.2486,-1.5646,0;-.4316,-2.2476,0;2.3535,1.9363,0;2.851,1.0689,0;-1.9833,1.4324,0;-1.4808,.5678,0;-3.026,-.7537,0;

Duplicates CHEMBL100107

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100000-0000100249/CHEMBL100107.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100000-0000100249/CHEMBL100107.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100000-0000100249/CHEMBL100107.sdf

Formula	C₁₃H₁₇N₃O₃S
MW	295.36
InChIKey	JHIYHIGIYNUFEI-HCKMINDGNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	37
Number_Heavy_Atoms	20
Number_Rings	1
Number_Bonds	37
Rotat_Bonds	7
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	6
HB_Donor	1
HB_Acceptor	5
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	2.08
logP	2.12218
PSA	121.4
MR	75.4728
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-82.08657
PM7_Total_Energy_ev	-3447.43722
PM7_Electronic_Energy_ev	-23747.79609
PM7_Dipole_Debye	6.8951
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.166
PM7_LUMO_Energy_ev	-1.267
PM7_COSMO_Area_square_ang	316.3
PM7_COSMO_Volue_cubic_ang	361.64
PM7_Electron_Affinity_ev	1.267
PM7_Ionization_Energy_ev	9.166
PM7_Energy_Gap_ev	7.899
PM7_Global_Hardness_ev	3.9495
PM7_Global_Softness_ev	0.253196607165464
PM7_Chemical_Potential_ev	-5.2165
PM7_Electronigativity_ev	5.2165
PM7_Back_Donation_Energy_ev	-0.987375
PM7_Electrophilicity_ev	3.4449768641600205
OPENEYE_Name	2-[5-cyano-2-(2,2-dimethylpropyl)-6-methylsulfanyl-pyrimidin-4-yl]oxyacetic acid
SMILES	C(#N)c1c(nc(nc1SC)CC(C)(C)C)OCC(=O)O
Canonical_SMILES	CSc1nc(nc(c1C#N)OCC(=O)O)CC(C)(C)C
InChI	1/C13H17N3O3S/c1-13(2,3)5-9-15-11(19-7-10(17)18)8(6-14)12(16-9)20-4/h5,7H2,1-4H3,(H,17,18)/f/h17H
InChI_3D	1S/C13H17N3O3S/c1-13(2,3)5-9-15-11(19-7-10(17)18)8(6-14)12(16-9)20-4/h5,7H2,1-4H3,(H,17,18)
AuxInfo	1/1/N:7,8,9,10,11,1,12,2,5,6,3,4,13,14,15,16,17,18,19,20/E:(1,2,3)(17,18)/F:7,8,9,10,11,1,12,2,5,6,3,4,13,14,15,16,18,17,19,20/E:(1,2,3)/rA:37nCCCCCCCCCCCCCNNNOOOSHHHHHHHHHHHHHHHHH/rB:s1;d2;s2;;;;;;;s5;s6;s7s8s9s11;t1;s3d5;d4s5;d6;s6;s3s12;s4s10;s7;s7;s7;s8;s8;s8;s9;s9;s9;s10;s10;s10;s11;s11;s12;s12;s18;/rC:-.8653,-.5012,0;;0,1.0051,0;.8674,-.4976,0;1.7348,1.0051,0;-2.5966,.4976,0;4.3372,2.4976,0;2.9722,2.8676,0;3.9672,1.1326,0;.0014,-1.9976,0;2.6023,1.5026,0;-1.732,1.0001,0;3.4697,2.0001,0;-1.7307,-1.0024,0;.8674,1.5126,0;1.7348,0,0;-3.4641,.9951,0;-2.5937,-.5024,0;-.8675,1.5026,0;.8674,-1.4976,0;4.5859,2.0639,0;4.0885,2.9313,0;4.7709,2.7463,0;3.406,3.1163,0;2.5385,2.6188,0;2.7235,3.3013,0;3.5335,.8839,0;4.401,1.3814,0;4.216,.6989,0;.2514,-2.4306,0;-.2486,-1.5646,0;-.4316,-2.2476,0;2.3535,1.9363,0;2.851,1.0689,0;-1.9833,1.4324,0;-1.4808,.5678,0;-3.026,-.7537,0;
Duplicates	CHEMBL100107
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100000-0000100249/CHEMBL100107.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100000-0000100249/CHEMBL100107.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100000-0000100249/CHEMBL100107.sdf