CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL109721_t0 (10459)

Formula C₁₃H₁₄N₂OS

MW 246.33

InChIKey SZLFFNOCIWFGMN-WYUMXYHSNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 31

Number_Heavy_Atoms 17

Number_Rings 2

Number_Bonds 32

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 2.55

logP 2.8033

PSA 71.31

MR 70.195

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 5.13339

PM7_Total_Energy_ev -2630.09949

PM7_Electronic_Energy_ev -17267.39288

PM7_Dipole_Debye 2.36916

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.625

PM7_LUMO_Energy_ev -0.541

PM7_COSMO_Area_square_ang 266.6

PM7_COSMO_Volue_cubic_ang 298.53

PM7_Electron_Affinity_ev 0.541

PM7_Ionization_Energy_ev 8.625

PM7_Energy_Gap_ev 8.084

PM7_Global_Hardness_ev 4.042

PM7_Global_Softness_ev 0.24740227610094012

PM7_Chemical_Potential_ev -4.583

PM7_Electronigativity_ev 4.583

PM7_Back_Donation_Energy_ev -1.0105

PM7_Electrophilicity_ev 2.5982049727857497

OPENEYE_Name 6-benzyl-5-methyl-2-methylsulfanyl-pyrimidin-4-ol

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

Canonical_SMILES CSc1nc(Cc2ccccc2)c(c(n1)O)C

InChI 1/C13H14N2OS/c1-9-11(8-10-6-4-3-5-7-10)14-13(17-2)15-12(9)16/h3-7H,8H2,1-2H3,(H,14,15,16)/f/h16H

InChI_3D 1S/C13H14N2OS/c1-9-11(8-10-6-4-3-5-7-10)14-13(17-2)15-12(9)16/h3-7H,8H2,1-2H3,(H,14,15,16)

AuxInfo 1/1/N:11,12,1,2,3,4,5,13,7,6,8,9,10,14,15,16,17/E:(4,5)(6,7)/F:m/E:m/rA:31nCCCCCCCCCCCCCNNOSHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;d7;s7;;s7;;s6s8;s8d10;d9s10;s9;s10s12;s1;s2;s3;s4;s5;s11;s11;s11;s12;s12;s12;s13;s13;s16;/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;4.1174,1.3732,0;-.8675,1.5026,0;.8674,1.5126,0;1.7348,0,0;.8674,-1.4976,0;3.2529,1.8757,0;-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;4.3687,1.8055,0;3.8662,.9409,0;4.5497,1.122,0;-.6187,1.9363,0;-1.1162,1.0689,0;1.3004,-1.7476,0;

Duplicates CHEMBL109721_t0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109500-0000109749/CHEMBL109721_t0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109500-0000109749/CHEMBL109721_t0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109500-0000109749/CHEMBL109721_t0.sdf

Formula	C₁₃H₁₄N₂OS
MW	246.33
InChIKey	SZLFFNOCIWFGMN-WYUMXYHSNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	31
Number_Heavy_Atoms	17
Number_Rings	2
Number_Bonds	32
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	2.55
logP	2.8033
PSA	71.31
MR	70.195
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	5.13339
PM7_Total_Energy_ev	-2630.09949
PM7_Electronic_Energy_ev	-17267.39288
PM7_Dipole_Debye	2.36916
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.625
PM7_LUMO_Energy_ev	-0.541
PM7_COSMO_Area_square_ang	266.6
PM7_COSMO_Volue_cubic_ang	298.53
PM7_Electron_Affinity_ev	0.541
PM7_Ionization_Energy_ev	8.625
PM7_Energy_Gap_ev	8.084
PM7_Global_Hardness_ev	4.042
PM7_Global_Softness_ev	0.24740227610094012
PM7_Chemical_Potential_ev	-4.583
PM7_Electronigativity_ev	4.583
PM7_Back_Donation_Energy_ev	-1.0105
PM7_Electrophilicity_ev	2.5982049727857497
OPENEYE_Name	6-benzyl-5-methyl-2-methylsulfanyl-pyrimidin-4-ol
SMILES	c1ccc(cc1)Cc2c(c(nc(n2)SC)O)C
Canonical_SMILES	CSc1nc(Cc2ccccc2)c(c(n1)O)C
InChI	1/C13H14N2OS/c1-9-11(8-10-6-4-3-5-7-10)14-13(17-2)15-12(9)16/h3-7H,8H2,1-2H3,(H,14,15,16)/f/h16H
InChI_3D	1S/C13H14N2OS/c1-9-11(8-10-6-4-3-5-7-10)14-13(17-2)15-12(9)16/h3-7H,8H2,1-2H3,(H,14,15,16)
AuxInfo	1/1/N:11,12,1,2,3,4,5,13,7,6,8,9,10,14,15,16,17/E:(4,5)(6,7)/F:m/E:m/rA:31nCCCCCCCCCCCCCNNOSHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;d7;s7;;s7;;s6s8;s8d10;d9s10;s9;s10s12;s1;s2;s3;s4;s5;s11;s11;s11;s12;s12;s12;s13;s13;s16;/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;4.1174,1.3732,0;-.8675,1.5026,0;.8674,1.5126,0;1.7348,0,0;.8674,-1.4976,0;3.2529,1.8757,0;-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;4.3687,1.8055,0;3.8662,.9409,0;4.5497,1.122,0;-.6187,1.9363,0;-1.1162,1.0689,0;1.3004,-1.7476,0;
Duplicates	CHEMBL109721_t0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109500-0000109749/CHEMBL109721_t0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109500-0000109749/CHEMBL109721_t0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109500-0000109749/CHEMBL109721_t0.sdf