CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL109512_t0 (10220)

Formula C₁₃H₁₄N₂OS

MW 246.33

InChIKey KRJUDOJQJGTRAG-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 5.03805

PM7_Total_Energy_ev -2630.15218

PM7_Electronic_Energy_ev -16864.01081

PM7_Dipole_Debye 4.26025

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.754

PM7_LUMO_Energy_ev -0.632

PM7_COSMO_Area_square_ang 277.98

PM7_COSMO_Volue_cubic_ang 300.5

PM7_Electron_Affinity_ev 0.632

PM7_Ionization_Energy_ev 8.754

PM7_Energy_Gap_ev 8.122

PM7_Global_Hardness_ev 4.061

PM7_Global_Softness_ev 0.2462447672986949

PM7_Chemical_Potential_ev -4.693

PM7_Electronigativity_ev 4.693

PM7_Back_Donation_Energy_ev -1.01525

PM7_Electrophilicity_ev 2.711678034966757

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

SMILES c1cc(cc(c1)Cc2cc(nc(n2)SC)O)C

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

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

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

AuxInfo 1/1/N:11,12,1,2,3,4,13,5,6,7,8,9,10,14,15,16,17/F:m/rA:31nCCCCCCCCCCCCCNNOSHHHHHHHHHHHHHH/rB:d1;s1;;;s2d4;d3s4;d5;s5;;s6;;s7s8;s8d10;d9s10;s9;s10s12;s1;s2;s3;s4;s5;s11;s11;s11;s12;s12;s12;s13;s13;s16;/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;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;-.4327,-.2506,0;-4.5948,1.9316,0;-4.0936,1.0663,0;-4.7769,1.2484,0;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 CHEMBL109512_t0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109500-0000109749/CHEMBL109512_t0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109500-0000109749/CHEMBL109512_t0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109500-0000109749/CHEMBL109512_t0.sdf

Formula	C₁₃H₁₄N₂OS
MW	246.33
InChIKey	KRJUDOJQJGTRAG-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	5.03805
PM7_Total_Energy_ev	-2630.15218
PM7_Electronic_Energy_ev	-16864.01081
PM7_Dipole_Debye	4.26025
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.754
PM7_LUMO_Energy_ev	-0.632
PM7_COSMO_Area_square_ang	277.98
PM7_COSMO_Volue_cubic_ang	300.5
PM7_Electron_Affinity_ev	0.632
PM7_Ionization_Energy_ev	8.754
PM7_Energy_Gap_ev	8.122
PM7_Global_Hardness_ev	4.061
PM7_Global_Softness_ev	0.2462447672986949
PM7_Chemical_Potential_ev	-4.693
PM7_Electronigativity_ev	4.693
PM7_Back_Donation_Energy_ev	-1.01525
PM7_Electrophilicity_ev	2.711678034966757
OPENEYE_Name	2-methylsulfanyl-6-(m-tolylmethyl)pyrimidin-4-ol
SMILES	c1cc(cc(c1)Cc2cc(nc(n2)SC)O)C
Canonical_SMILES	CSc1nc(Cc2cccc(c2)C)cc(n1)O
InChI	1/C13H14N2OS/c1-9-4-3-5-10(6-9)7-11-8-12(16)15-13(14-11)17-2/h3-6,8H,7H2,1-2H3,(H,14,15,16)/f/h16H
InChI_3D	1S/C13H14N2OS/c1-9-4-3-5-10(6-9)7-11-8-12(16)15-13(14-11)17-2/h3-6,8H,7H2,1-2H3,(H,14,15,16)
AuxInfo	1/1/N:11,12,1,2,3,4,13,5,6,7,8,9,10,14,15,16,17/F:m/rA:31nCCCCCCCCCCCCCNNOSHHHHHHHHHHHHHH/rB:d1;s1;;;s2d4;d3s4;d5;s5;;s6;;s7s8;s8d10;d9s10;s9;s10s12;s1;s2;s3;s4;s5;s11;s11;s11;s12;s12;s12;s13;s13;s16;/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;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;-.4327,-.2506,0;-4.5948,1.9316,0;-4.0936,1.0663,0;-4.7769,1.2484,0;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	CHEMBL109512_t0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109500-0000109749/CHEMBL109512_t0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109500-0000109749/CHEMBL109512_t0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109500-0000109749/CHEMBL109512_t0.sdf