CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL110007_t0 (10792)

Formula C₁₄H₁₆N₂OS

MW 260.35

InChIKey CATYGKYAPPFAPY-HCKMINDGNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 34

Number_Heavy_Atoms 18

Number_Rings 2

Number_Bonds 35

Rotat_Bonds 4

Unbranched_Chain 2

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 2.84

logP 3.1117

PSA 71.31

MR 75.161

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -4.49364

PM7_Total_Energy_ev -2780.24254

PM7_Electronic_Energy_ev -19026.16103

PM7_Dipole_Debye 2.55413

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.604

PM7_LUMO_Energy_ev -0.515

PM7_COSMO_Area_square_ang 284.06

PM7_COSMO_Volue_cubic_ang 324.69

PM7_Electron_Affinity_ev 0.515

PM7_Ionization_Energy_ev 8.604

PM7_Energy_Gap_ev 8.089

PM7_Global_Hardness_ev 4.0445

PM7_Global_Softness_ev 0.2472493509704537

PM7_Chemical_Potential_ev -4.5595

PM7_Electronigativity_ev 4.5595

PM7_Back_Donation_Energy_ev -1.011125

PM7_Electrophilicity_ev 2.570038354555569

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

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

Canonical_SMILES CSc1nc(Cc2cccc(c2)C)c(c(n1)O)C

InChI 1/C14H16N2OS/c1-9-5-4-6-11(7-9)8-12-10(2)13(17)16-14(15-12)18-3/h4-7H,8H2,1-3H3,(H,15,16,17)/f/h17H

InChI_3D 1S/C14H16N2OS/c1-9-5-4-6-11(7-9)8-12-10(2)13(17)16-14(15-12)18-3/h4-7H,8H2,1-3H3,(H,15,16,17)

AuxInfo 1/1/N:11,12,13,1,2,3,4,14,5,7,6,8,9,10,15,16,17,18/F:m/rA:34nCCCCCCCCCCCCCCNNOSHHHHHHHHHHHHHHHH/rB:d1;s1;;s2d4;d3s4;;d7;s7;;s5;s7;;s6s8;s8d10;d9s10;s9;s10s13;s1;s2;s3;s4;s11;s11;s11;s12;s12;s12;s13;s13;s13;s14;s14;s17;/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;4.1174,1.3732,0;-.8675,1.5026,0;.8674,1.5126,0;1.7348,0,0;.8674,-1.4976,0;3.2529,1.8757,0;-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;4.3687,1.8055,0;3.8662,.9409,0;4.5497,1.122,0;-.6187,1.9363,0;-1.1162,1.0689,0;1.3004,-1.7476,0;

Duplicates CHEMBL110007_t0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110000-0000110249/CHEMBL110007_t0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110000-0000110249/CHEMBL110007_t0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110000-0000110249/CHEMBL110007_t0.sdf

Formula	C₁₄H₁₆N₂OS
MW	260.35
InChIKey	CATYGKYAPPFAPY-HCKMINDGNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	34
Number_Heavy_Atoms	18
Number_Rings	2
Number_Bonds	35
Rotat_Bonds	4
Unbranched_Chain	2
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	2.84
logP	3.1117
PSA	71.31
MR	75.161
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-4.49364
PM7_Total_Energy_ev	-2780.24254
PM7_Electronic_Energy_ev	-19026.16103
PM7_Dipole_Debye	2.55413
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.604
PM7_LUMO_Energy_ev	-0.515
PM7_COSMO_Area_square_ang	284.06
PM7_COSMO_Volue_cubic_ang	324.69
PM7_Electron_Affinity_ev	0.515
PM7_Ionization_Energy_ev	8.604
PM7_Energy_Gap_ev	8.089
PM7_Global_Hardness_ev	4.0445
PM7_Global_Softness_ev	0.2472493509704537
PM7_Chemical_Potential_ev	-4.5595
PM7_Electronigativity_ev	4.5595
PM7_Back_Donation_Energy_ev	-1.011125
PM7_Electrophilicity_ev	2.570038354555569
OPENEYE_Name	5-methyl-2-methylsulfanyl-6-(m-tolylmethyl)pyrimidin-4-ol
SMILES	c1cc(cc(c1)Cc2c(c(nc(n2)SC)O)C)C
Canonical_SMILES	CSc1nc(Cc2cccc(c2)C)c(c(n1)O)C
InChI	1/C14H16N2OS/c1-9-5-4-6-11(7-9)8-12-10(2)13(17)16-14(15-12)18-3/h4-7H,8H2,1-3H3,(H,15,16,17)/f/h17H
InChI_3D	1S/C14H16N2OS/c1-9-5-4-6-11(7-9)8-12-10(2)13(17)16-14(15-12)18-3/h4-7H,8H2,1-3H3,(H,15,16,17)
AuxInfo	1/1/N:11,12,13,1,2,3,4,14,5,7,6,8,9,10,15,16,17,18/F:m/rA:34nCCCCCCCCCCCCCCNNOSHHHHHHHHHHHHHHHH/rB:d1;s1;;s2d4;d3s4;;d7;s7;;s5;s7;;s6s8;s8d10;d9s10;s9;s10s13;s1;s2;s3;s4;s11;s11;s11;s12;s12;s12;s13;s13;s13;s14;s14;s17;/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;4.1174,1.3732,0;-.8675,1.5026,0;.8674,1.5126,0;1.7348,0,0;.8674,-1.4976,0;3.2529,1.8757,0;-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;4.3687,1.8055,0;3.8662,.9409,0;4.5497,1.122,0;-.6187,1.9363,0;-1.1162,1.0689,0;1.3004,-1.7476,0;
Duplicates	CHEMBL110007_t0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110000-0000110249/CHEMBL110007_t0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110000-0000110249/CHEMBL110007_t0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110000-0000110249/CHEMBL110007_t0.sdf