CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL109389_s0_t0 (10079)

Formula C₁₆H₂₀N₂OS

MW 288.41

InChIKey LGGCVBYRHZRRGU-LILDFLRNNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 40

Number_Heavy_Atoms 20

Number_Rings 2

Number_Bonds 41

Rotat_Bonds 6

Unbranched_Chain 2

Chiral_Centers 1

ONatoms 3

HB_Donor 1

HB_Acceptor 3

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 3.97

logP 3.972

PSA 71.31

MR 84.616

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -12.7803

PM7_Total_Energy_ev -3080.02771

PM7_Electronic_Energy_ev -23070.74294

PM7_Dipole_Debye 2.54781

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.562

PM7_LUMO_Energy_ev -0.51

PM7_COSMO_Area_square_ang 307.87

PM7_COSMO_Volue_cubic_ang 367.11

PM7_Electron_Affinity_ev 0.51

PM7_Ionization_Energy_ev 8.562

PM7_Energy_Gap_ev 8.052

PM7_Global_Hardness_ev 4.026

PM7_Global_Softness_ev 0.24838549428713363

PM7_Chemical_Potential_ev -4.536

PM7_Electronigativity_ev 4.536

PM7_Back_Donation_Energy_ev -1.0065

PM7_Electrophilicity_ev 2.555302533532042

OPENEYE_Name 6-benzyl-5-methyl-2-[(1~{R})-1-methylpropyl]sulfanyl-pyrimidin-4-ol

SMILES c1ccc(cc1)Cc2c(c(nc(n2)SC(C)CC)O)C

Canonical_SMILES CC[C@H](Sc1nc(Cc2ccccc2)c(c(n1)O)C)C

InChI 1/C16H20N2OS/c1-4-11(2)20-16-17-14(12(3)15(19)18-16)10-13-8-6-5-7-9-13/h5-9,11H,4,10H2,1-3H3,(H,17,18,19)/f/h19H

InChI_3D 1S/C16H20N2OS/c1-4-11(2)20-16-17-14(12(3)15(19)18-16)10-13-8-6-5-7-9-13/h5-9,11H,4,10H2,1-3H3,(H,17,18,19)/t11-/m1/s1

AuxInfo 1/1/N:12,13,11,15,1,2,3,4,5,14,16,7,6,8,9,10,17,18,19,20/E:(6,7)(8,9)/F:m/E:m/rA:40cCCCCCCCCCCCCCCCCNNOSHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;d7;s7;;s7;;;s6s8;s12;s13s15;s8d10;d9s10;s9;s10s16;s1;s2;s3;s4;s5;s11;s11;s11;s12;s12;s12;s13;s13;s13;s14;s14;s15;s15;s16;s19;/rC:-3.4789,3.0003,0;-2.6157,3.5053,0;-3.4789,2.0002,0;-1.7438,3.0052,0;-2.6069,1.5001,0;-1.7349,2.0001,0;;0,1.0051,0;.8674,-.4976,0;1.7348,1.0051,0;-.8653,-.5012,0;4.6051,2.4968,0;1.6052,2.5055,0;-.8675,1.5026,0;3.6052,2.4997,0;2.6052,2.5026,0;.8674,1.5126,0;1.7348,0,0;.8674,-1.4976,0;2.6023,1.5026,0;-3.9126,3.249,0;-2.6179,4.0053,0;-3.9116,1.7496,0;-1.3122,3.2577,0;-2.607,1.0001,0;-1.1159,-.0685,0;-1.298,-.7518,0;-.6147,-.9339,0;4.6037,1.9968,0;4.6066,2.9968,0;5.1051,2.4954,0;1.6037,2.0055,0;1.6066,3.0055,0;1.1052,2.5069,0;-.6187,1.9363,0;-1.1162,1.0689,0;3.6037,1.9997,0;3.6066,2.9997,0;2.6066,3.0026,0;1.3004,-1.7476,0;

Duplicates CHEMBL109389_s0_t0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109250-0000109499/CHEMBL109389_s0_t0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109250-0000109499/CHEMBL109389_s0_t0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109250-0000109499/CHEMBL109389_s0_t0.sdf

Formula	C₁₆H₂₀N₂OS
MW	288.41
InChIKey	LGGCVBYRHZRRGU-LILDFLRNNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	40
Number_Heavy_Atoms	20
Number_Rings	2
Number_Bonds	41
Rotat_Bonds	6
Unbranched_Chain	2
Chiral_Centers	1
ONatoms	3
HB_Donor	1
HB_Acceptor	3
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	3.97
logP	3.972
PSA	71.31
MR	84.616
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-12.7803
PM7_Total_Energy_ev	-3080.02771
PM7_Electronic_Energy_ev	-23070.74294
PM7_Dipole_Debye	2.54781
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.562
PM7_LUMO_Energy_ev	-0.51
PM7_COSMO_Area_square_ang	307.87
PM7_COSMO_Volue_cubic_ang	367.11
PM7_Electron_Affinity_ev	0.51
PM7_Ionization_Energy_ev	8.562
PM7_Energy_Gap_ev	8.052
PM7_Global_Hardness_ev	4.026
PM7_Global_Softness_ev	0.24838549428713363
PM7_Chemical_Potential_ev	-4.536
PM7_Electronigativity_ev	4.536
PM7_Back_Donation_Energy_ev	-1.0065
PM7_Electrophilicity_ev	2.555302533532042
OPENEYE_Name	6-benzyl-5-methyl-2-[(1~{R})-1-methylpropyl]sulfanyl-pyrimidin-4-ol
SMILES	c1ccc(cc1)Cc2c(c(nc(n2)SC(C)CC)O)C
Canonical_SMILES	CC[C@H](Sc1nc(Cc2ccccc2)c(c(n1)O)C)C
InChI	1/C16H20N2OS/c1-4-11(2)20-16-17-14(12(3)15(19)18-16)10-13-8-6-5-7-9-13/h5-9,11H,4,10H2,1-3H3,(H,17,18,19)/f/h19H
InChI_3D	1S/C16H20N2OS/c1-4-11(2)20-16-17-14(12(3)15(19)18-16)10-13-8-6-5-7-9-13/h5-9,11H,4,10H2,1-3H3,(H,17,18,19)/t11-/m1/s1
AuxInfo	1/1/N:12,13,11,15,1,2,3,4,5,14,16,7,6,8,9,10,17,18,19,20/E:(6,7)(8,9)/F:m/E:m/rA:40cCCCCCCCCCCCCCCCCNNOSHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;d7;s7;;s7;;;s6s8;s12;s13s15;s8d10;d9s10;s9;s10s16;s1;s2;s3;s4;s5;s11;s11;s11;s12;s12;s12;s13;s13;s13;s14;s14;s15;s15;s16;s19;/rC:-3.4789,3.0003,0;-2.6157,3.5053,0;-3.4789,2.0002,0;-1.7438,3.0052,0;-2.6069,1.5001,0;-1.7349,2.0001,0;;0,1.0051,0;.8674,-.4976,0;1.7348,1.0051,0;-.8653,-.5012,0;4.6051,2.4968,0;1.6052,2.5055,0;-.8675,1.5026,0;3.6052,2.4997,0;2.6052,2.5026,0;.8674,1.5126,0;1.7348,0,0;.8674,-1.4976,0;2.6023,1.5026,0;-3.9126,3.249,0;-2.6179,4.0053,0;-3.9116,1.7496,0;-1.3122,3.2577,0;-2.607,1.0001,0;-1.1159,-.0685,0;-1.298,-.7518,0;-.6147,-.9339,0;4.6037,1.9968,0;4.6066,2.9968,0;5.1051,2.4954,0;1.6037,2.0055,0;1.6066,3.0055,0;1.1052,2.5069,0;-.6187,1.9363,0;-1.1162,1.0689,0;3.6037,1.9997,0;3.6066,2.9997,0;2.6066,3.0026,0;1.3004,-1.7476,0;
Duplicates	CHEMBL109389_s0_t0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109250-0000109499/CHEMBL109389_s0_t0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109250-0000109499/CHEMBL109389_s0_t0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109250-0000109499/CHEMBL109389_s0_t0.sdf