CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL110857_t0 (11756)

Formula C₁₅H₁₈N₂OS

MW 274.38

InChIKey OZNUCQQXWHLWIE-GPQMBLKYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 37

Number_Heavy_Atoms 19

Number_Rings 2

Number_Bonds 38

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 3.48

logP 3.5819

PSA 71.31

MR 79.809

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -8.36723

PM7_Total_Energy_ev -2930.11883

PM7_Electronic_Energy_ev -21123.78886

PM7_Dipole_Debye 2.52095

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.602

PM7_LUMO_Energy_ev -0.492

PM7_COSMO_Area_square_ang 293.1

PM7_COSMO_Volue_cubic_ang 341.1

PM7_Electron_Affinity_ev 0.492

PM7_Ionization_Energy_ev 8.602

PM7_Energy_Gap_ev 8.11

PM7_Global_Hardness_ev 4.055

PM7_Global_Softness_ev 0.2466091245376079

PM7_Chemical_Potential_ev -4.547

PM7_Electronigativity_ev 4.547

PM7_Back_Donation_Energy_ev -1.01375

PM7_Electrophilicity_ev 2.5493475955610356

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

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

Canonical_SMILES CC(Sc1nc(Cc2ccccc2)c(c(n1)O)C)C

InChI 1/C15H18N2OS/c1-10(2)19-15-16-13(11(3)14(18)17-15)9-12-7-5-4-6-8-12/h4-8,10H,9H2,1-3H3,(H,16,17,18)/f/h18H

InChI_3D 1S/C15H18N2OS/c1-10(2)19-15-16-13(11(3)14(18)17-15)9-12-7-5-4-6-8-12/h4-8,10H,9H2,1-3H3,(H,16,17,18)

AuxInfo 1/1/N:12,13,11,1,2,3,4,5,14,15,7,6,8,9,10,16,17,18,19/E:(1,2)(5,6)(7,8)/F:m/E:m/rA:37nCCCCCCCCCCCCCCCNNOSHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;d7;s7;;s7;;;s6s8;s12s13;s8d10;d9s10;s9;s10s15;s1;s2;s3;s4;s5;s11;s11;s11;s12;s12;s12;s13;s13;s13;s14;s14;s15;s18;/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;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;-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;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 CHEMBL110857_t0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110750-0000110999/CHEMBL110857_t0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110750-0000110999/CHEMBL110857_t0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110750-0000110999/CHEMBL110857_t0.sdf

Formula	C₁₅H₁₈N₂OS
MW	274.38
InChIKey	OZNUCQQXWHLWIE-GPQMBLKYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	37
Number_Heavy_Atoms	19
Number_Rings	2
Number_Bonds	38
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	3.48
logP	3.5819
PSA	71.31
MR	79.809
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-8.36723
PM7_Total_Energy_ev	-2930.11883
PM7_Electronic_Energy_ev	-21123.78886
PM7_Dipole_Debye	2.52095
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.602
PM7_LUMO_Energy_ev	-0.492
PM7_COSMO_Area_square_ang	293.1
PM7_COSMO_Volue_cubic_ang	341.1
PM7_Electron_Affinity_ev	0.492
PM7_Ionization_Energy_ev	8.602
PM7_Energy_Gap_ev	8.11
PM7_Global_Hardness_ev	4.055
PM7_Global_Softness_ev	0.2466091245376079
PM7_Chemical_Potential_ev	-4.547
PM7_Electronigativity_ev	4.547
PM7_Back_Donation_Energy_ev	-1.01375
PM7_Electrophilicity_ev	2.5493475955610356
OPENEYE_Name	6-benzyl-2-isopropylsulfanyl-5-methyl-pyrimidin-4-ol
SMILES	c1ccc(cc1)Cc2c(c(nc(n2)SC(C)C)O)C
Canonical_SMILES	CC(Sc1nc(Cc2ccccc2)c(c(n1)O)C)C
InChI	1/C15H18N2OS/c1-10(2)19-15-16-13(11(3)14(18)17-15)9-12-7-5-4-6-8-12/h4-8,10H,9H2,1-3H3,(H,16,17,18)/f/h18H
InChI_3D	1S/C15H18N2OS/c1-10(2)19-15-16-13(11(3)14(18)17-15)9-12-7-5-4-6-8-12/h4-8,10H,9H2,1-3H3,(H,16,17,18)
AuxInfo	1/1/N:12,13,11,1,2,3,4,5,14,15,7,6,8,9,10,16,17,18,19/E:(1,2)(5,6)(7,8)/F:m/E:m/rA:37nCCCCCCCCCCCCCCCNNOSHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;d7;s7;;s7;;;s6s8;s12s13;s8d10;d9s10;s9;s10s15;s1;s2;s3;s4;s5;s11;s11;s11;s12;s12;s12;s13;s13;s13;s14;s14;s15;s18;/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;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;-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;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	CHEMBL110857_t0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110750-0000110999/CHEMBL110857_t0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110750-0000110999/CHEMBL110857_t0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110750-0000110999/CHEMBL110857_t0.sdf