CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL109551_t0 (10266)

Formula C₁₆H₂₀N₂OS

MW 288.41

InChIKey XHEAMUIEMHHIDK-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 5

Unbranched_Chain 1

Chiral_Centers 0

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 3.77

logP 3.8903

PSA 71.31

MR 84.775

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -18.14555

PM7_Total_Energy_ev -3080.26239

PM7_Electronic_Energy_ev -23088.42361

PM7_Dipole_Debye 2.79247

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.582

PM7_LUMO_Energy_ev -0.467

PM7_COSMO_Area_square_ang 308.25

PM7_COSMO_Volue_cubic_ang 369.84

PM7_Electron_Affinity_ev 0.467

PM7_Ionization_Energy_ev 8.582

PM7_Energy_Gap_ev 8.115

PM7_Global_Hardness_ev 4.0575

PM7_Global_Softness_ev 0.24645717806531114

PM7_Chemical_Potential_ev -4.5245

PM7_Electronigativity_ev 4.5245

PM7_Back_Donation_Energy_ev -1.014375

PM7_Electrophilicity_ev 2.522624799753543

OPENEYE_Name 2-isopropylsulfanyl-5-methyl-6-(m-tolylmethyl)pyrimidin-4-ol

SMILES c1cc(cc(c1)Cc2c(c(nc(n2)SC(C)C)O)C)C

Canonical_SMILES CC(Sc1nc(Cc2cccc(c2)C)c(c(n1)O)C)C

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

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

AuxInfo 1/1/N:13,14,11,12,1,2,3,4,15,16,5,7,6,8,9,10,17,18,19,20/E:(1,2)/F:m/E:m/rA:40nCCCCCCCCCCCCCCCCNNOSHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;s2d4;d3s4;;d7;s7;;s5;s7;;;s6s8;s13s14;s8d10;d9s10;s9;s10s16;s1;s2;s3;s4;s11;s11;s11;s12;s12;s12;s13;s13;s13;s14;s14;s14;s15;s15;s16;s19;/rC:-2.6157,3.5053,0;-3.4789,3.0003,0;-1.7438,3.0052,0;-2.6069,1.5001,0;-3.4789,2.0002,0;-1.7349,2.0001,0;;0,1.0051,0;.8674,-.4976,0;1.7348,1.0051,0;-4.3442,1.499,0;-.8653,-.5012,0;3.6052,2.4997,0;1.6052,2.5055,0;-.8675,1.5026,0;2.6052,2.5026,0;.8674,1.5126,0;1.7348,0,0;.8674,-1.4976,0;2.6023,1.5026,0;-2.6179,4.0053,0;-3.9126,3.249,0;-1.3122,3.2577,0;-2.607,1.0001,0;-4.5948,1.9316,0;-4.0936,1.0663,0;-4.7769,1.2484,0;-1.1159,-.0685,0;-1.298,-.7518,0;-.6147,-.9339,0;3.6066,2.9997,0;3.6037,1.9997,0;4.1052,2.4983,0;1.6037,2.0055,0;1.6066,3.0055,0;1.1052,2.5069,0;-.6187,1.9363,0;-1.1162,1.0689,0;2.6066,3.0026,0;1.3004,-1.7476,0;

Duplicates CHEMBL109551_t0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109500-0000109749/CHEMBL109551_t0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109500-0000109749/CHEMBL109551_t0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109500-0000109749/CHEMBL109551_t0.sdf

Formula	C₁₆H₂₀N₂OS
MW	288.41
InChIKey	XHEAMUIEMHHIDK-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	5
Unbranched_Chain	1
Chiral_Centers	0
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	3.77
logP	3.8903
PSA	71.31
MR	84.775
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-18.14555
PM7_Total_Energy_ev	-3080.26239
PM7_Electronic_Energy_ev	-23088.42361
PM7_Dipole_Debye	2.79247
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.582
PM7_LUMO_Energy_ev	-0.467
PM7_COSMO_Area_square_ang	308.25
PM7_COSMO_Volue_cubic_ang	369.84
PM7_Electron_Affinity_ev	0.467
PM7_Ionization_Energy_ev	8.582
PM7_Energy_Gap_ev	8.115
PM7_Global_Hardness_ev	4.0575
PM7_Global_Softness_ev	0.24645717806531114
PM7_Chemical_Potential_ev	-4.5245
PM7_Electronigativity_ev	4.5245
PM7_Back_Donation_Energy_ev	-1.014375
PM7_Electrophilicity_ev	2.522624799753543
OPENEYE_Name	2-isopropylsulfanyl-5-methyl-6-(m-tolylmethyl)pyrimidin-4-ol
SMILES	c1cc(cc(c1)Cc2c(c(nc(n2)SC(C)C)O)C)C
Canonical_SMILES	CC(Sc1nc(Cc2cccc(c2)C)c(c(n1)O)C)C
InChI	1/C16H20N2OS/c1-10(2)20-16-17-14(12(4)15(19)18-16)9-13-7-5-6-11(3)8-13/h5-8,10H,9H2,1-4H3,(H,17,18,19)/f/h19H
InChI_3D	1S/C16H20N2OS/c1-10(2)20-16-17-14(12(4)15(19)18-16)9-13-7-5-6-11(3)8-13/h5-8,10H,9H2,1-4H3,(H,17,18,19)
AuxInfo	1/1/N:13,14,11,12,1,2,3,4,15,16,5,7,6,8,9,10,17,18,19,20/E:(1,2)/F:m/E:m/rA:40nCCCCCCCCCCCCCCCCNNOSHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;s2d4;d3s4;;d7;s7;;s5;s7;;;s6s8;s13s14;s8d10;d9s10;s9;s10s16;s1;s2;s3;s4;s11;s11;s11;s12;s12;s12;s13;s13;s13;s14;s14;s14;s15;s15;s16;s19;/rC:-2.6157,3.5053,0;-3.4789,3.0003,0;-1.7438,3.0052,0;-2.6069,1.5001,0;-3.4789,2.0002,0;-1.7349,2.0001,0;;0,1.0051,0;.8674,-.4976,0;1.7348,1.0051,0;-4.3442,1.499,0;-.8653,-.5012,0;3.6052,2.4997,0;1.6052,2.5055,0;-.8675,1.5026,0;2.6052,2.5026,0;.8674,1.5126,0;1.7348,0,0;.8674,-1.4976,0;2.6023,1.5026,0;-2.6179,4.0053,0;-3.9126,3.249,0;-1.3122,3.2577,0;-2.607,1.0001,0;-4.5948,1.9316,0;-4.0936,1.0663,0;-4.7769,1.2484,0;-1.1159,-.0685,0;-1.298,-.7518,0;-.6147,-.9339,0;3.6066,2.9997,0;3.6037,1.9997,0;4.1052,2.4983,0;1.6037,2.0055,0;1.6066,3.0055,0;1.1052,2.5069,0;-.6187,1.9363,0;-1.1162,1.0689,0;2.6066,3.0026,0;1.3004,-1.7476,0;
Duplicates	CHEMBL109551_t0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109500-0000109749/CHEMBL109551_t0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109500-0000109749/CHEMBL109551_t0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109500-0000109749/CHEMBL109551_t0.sdf