CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL109772_t0 (10525)

Formula C₁₂H₁₂N₂OS

MW 232.3

InChIKey FQRCZXHZAKAIFX-YAQRNVERNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 28

Number_Heavy_Atoms 16

Number_Rings 2

Number_Bonds 29

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 2.25

logP 2.4949

PSA 71.31

MR 65.229

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 14.80236

PM7_Total_Energy_ev -2479.99958

PM7_Electronic_Energy_ev -15175.46936

PM7_Dipole_Debye 4.25156

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.771

PM7_LUMO_Energy_ev -0.658

PM7_COSMO_Area_square_ang 259.42

PM7_COSMO_Volue_cubic_ang 275.83

PM7_Electron_Affinity_ev 0.658

PM7_Ionization_Energy_ev 8.771

PM7_Energy_Gap_ev 8.113

PM7_Global_Hardness_ev 4.0565

PM7_Global_Softness_ev 0.24651793417971157

PM7_Chemical_Potential_ev -4.7145

PM7_Electronigativity_ev 4.7145

PM7_Back_Donation_Energy_ev -1.014125

PM7_Electrophilicity_ev 2.739616695427092

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

SMILES c1ccc(cc1)Cc2cc(nc(n2)SC)O

Canonical_SMILES CSc1nc(Cc2ccccc2)cc(n1)O

InChI 1/C12H12N2OS/c1-16-12-13-10(8-11(15)14-12)7-9-5-3-2-4-6-9/h2-6,8H,7H2,1H3,(H,13,14,15)/f/h15H

InChI_3D 1S/C12H12N2OS/c1-16-12-13-10(8-11(15)14-12)7-9-5-3-2-4-6-9/h2-6,8H,7H2,1H3,(H,13,14,15)

AuxInfo 1/1/N:11,1,2,3,4,5,12,6,7,8,9,10,13,14,15,16/E:(3,4)(5,6)/F:m/E:m/rA:28nCCCCCCCCCCCCNNOSHHHHHHHHHHHH/rB:d1;s1;s2;d3;;d4s5;d6;s6;;;s7s8;s8d10;d9s10;s9;s10s11;s1;s2;s3;s4;s5;s6;s11;s11;s11;s12;s12;s15;/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;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;-.4327,-.2506,0;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 CHEMBL109772_t0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109750-0000109999/CHEMBL109772_t0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109750-0000109999/CHEMBL109772_t0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109750-0000109999/CHEMBL109772_t0.sdf

Formula	C₁₂H₁₂N₂OS
MW	232.3
InChIKey	FQRCZXHZAKAIFX-YAQRNVERNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	28
Number_Heavy_Atoms	16
Number_Rings	2
Number_Bonds	29
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	2.25
logP	2.4949
PSA	71.31
MR	65.229
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	14.80236
PM7_Total_Energy_ev	-2479.99958
PM7_Electronic_Energy_ev	-15175.46936
PM7_Dipole_Debye	4.25156
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.771
PM7_LUMO_Energy_ev	-0.658
PM7_COSMO_Area_square_ang	259.42
PM7_COSMO_Volue_cubic_ang	275.83
PM7_Electron_Affinity_ev	0.658
PM7_Ionization_Energy_ev	8.771
PM7_Energy_Gap_ev	8.113
PM7_Global_Hardness_ev	4.0565
PM7_Global_Softness_ev	0.24651793417971157
PM7_Chemical_Potential_ev	-4.7145
PM7_Electronigativity_ev	4.7145
PM7_Back_Donation_Energy_ev	-1.014125
PM7_Electrophilicity_ev	2.739616695427092
OPENEYE_Name	6-benzyl-2-methylsulfanyl-pyrimidin-4-ol
SMILES	c1ccc(cc1)Cc2cc(nc(n2)SC)O
Canonical_SMILES	CSc1nc(Cc2ccccc2)cc(n1)O
InChI	1/C12H12N2OS/c1-16-12-13-10(8-11(15)14-12)7-9-5-3-2-4-6-9/h2-6,8H,7H2,1H3,(H,13,14,15)/f/h15H
InChI_3D	1S/C12H12N2OS/c1-16-12-13-10(8-11(15)14-12)7-9-5-3-2-4-6-9/h2-6,8H,7H2,1H3,(H,13,14,15)
AuxInfo	1/1/N:11,1,2,3,4,5,12,6,7,8,9,10,13,14,15,16/E:(3,4)(5,6)/F:m/E:m/rA:28nCCCCCCCCCCCCNNOSHHHHHHHHHHHH/rB:d1;s1;s2;d3;;d4s5;d6;s6;;;s7s8;s8d10;d9s10;s9;s10s11;s1;s2;s3;s4;s5;s6;s11;s11;s11;s12;s12;s15;/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;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;-.4327,-.2506,0;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	CHEMBL109772_t0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109750-0000109999/CHEMBL109772_t0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109750-0000109999/CHEMBL109772_t0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109750-0000109999/CHEMBL109772_t0.sdf