CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL109807_t0 (10565)

Formula C₁₃H₁₄N₂OS

MW 246.33

InChIKey IWFDKCRTOJWAKO-XQMQJMAZNA-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 1

Chiral_Centers 0

ONatoms 3

HB_Donor 1

HB_Acceptor 3

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 2.55

logP 2.6785

PSA 84.81

MR 70.692

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -1.36263

PM7_Total_Energy_ev -2630.41169

PM7_Electronic_Energy_ev -17056.26259

PM7_Dipole_Debye 2.61993

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.998

PM7_LUMO_Energy_ev -0.732

PM7_COSMO_Area_square_ang 274.44

PM7_COSMO_Volue_cubic_ang 299.8

PM7_Electron_Affinity_ev 0.732

PM7_Ionization_Energy_ev 8.998

PM7_Energy_Gap_ev 8.266

PM7_Global_Hardness_ev 4.133

PM7_Global_Softness_ev 0.24195499637067505

PM7_Chemical_Potential_ev -4.865

PM7_Electronigativity_ev 4.865

PM7_Back_Donation_Energy_ev -1.03325

PM7_Electrophilicity_ev 2.8633226469876605

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

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

Canonical_SMILES Cc1cccc(c1)Cc1nc(S)nc(c1C)O

InChI 1/C13H14N2OS/c1-8-4-3-5-10(6-8)7-11-9(2)12(16)15-13(17)14-11/h3-6H,7H2,1-2H3,(H2,14,15,16,17)/f/h16-17H

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

AuxInfo 1/1/N:11,12,1,2,3,4,13,5,7,6,8,9,10,14,15,16,17/F:m/rA:31nCCCCCCCCCCCCCNNOSHHHHHHHHHHHHHH/rB:d1;s1;;s2d4;d3s4;;d7;s7;;s5;s7;s6s8;s8d10;d9s10;s9;s10;s1;s2;s3;s4;s11;s11;s11;s12;s12;s12;s13;s13;s16;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;-.8675,1.5026,0;.8674,1.5126,0;1.7348,0,0;.8674,-1.4976,0;2.6023,1.5026,0;-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;-.6187,1.9363,0;-1.1162,1.0689,0;1.3004,-1.7476,0;2.6037,2.0026,0;

Duplicates CHEMBL109807_t0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109750-0000109999/CHEMBL109807_t0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109750-0000109999/CHEMBL109807_t0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109750-0000109999/CHEMBL109807_t0.sdf

Formula	C₁₃H₁₄N₂OS
MW	246.33
InChIKey	IWFDKCRTOJWAKO-XQMQJMAZNA-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	1
Chiral_Centers	0
ONatoms	3
HB_Donor	1
HB_Acceptor	3
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	2.55
logP	2.6785
PSA	84.81
MR	70.692
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-1.36263
PM7_Total_Energy_ev	-2630.41169
PM7_Electronic_Energy_ev	-17056.26259
PM7_Dipole_Debye	2.61993
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.998
PM7_LUMO_Energy_ev	-0.732
PM7_COSMO_Area_square_ang	274.44
PM7_COSMO_Volue_cubic_ang	299.8
PM7_Electron_Affinity_ev	0.732
PM7_Ionization_Energy_ev	8.998
PM7_Energy_Gap_ev	8.266
PM7_Global_Hardness_ev	4.133
PM7_Global_Softness_ev	0.24195499637067505
PM7_Chemical_Potential_ev	-4.865
PM7_Electronigativity_ev	4.865
PM7_Back_Donation_Energy_ev	-1.03325
PM7_Electrophilicity_ev	2.8633226469876605
OPENEYE_Name	5-methyl-6-(m-tolylmethyl)-2-sulfanyl-pyrimidin-4-ol
SMILES	c1cc(cc(c1)Cc2c(c(nc(n2)S)O)C)C
Canonical_SMILES	Cc1cccc(c1)Cc1nc(S)nc(c1C)O
InChI	1/C13H14N2OS/c1-8-4-3-5-10(6-8)7-11-9(2)12(16)15-13(17)14-11/h3-6H,7H2,1-2H3,(H2,14,15,16,17)/f/h16-17H
InChI_3D	1S/C13H14N2OS/c1-8-4-3-5-10(6-8)7-11-9(2)12(16)15-13(17)14-11/h3-6H,7H2,1-2H3,(H2,14,15,16,17)
AuxInfo	1/1/N:11,12,1,2,3,4,13,5,7,6,8,9,10,14,15,16,17/F:m/rA:31nCCCCCCCCCCCCCNNOSHHHHHHHHHHHHHH/rB:d1;s1;;s2d4;d3s4;;d7;s7;;s5;s7;s6s8;s8d10;d9s10;s9;s10;s1;s2;s3;s4;s11;s11;s11;s12;s12;s12;s13;s13;s16;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;-.8675,1.5026,0;.8674,1.5126,0;1.7348,0,0;.8674,-1.4976,0;2.6023,1.5026,0;-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;-.6187,1.9363,0;-1.1162,1.0689,0;1.3004,-1.7476,0;2.6037,2.0026,0;
Duplicates	CHEMBL109807_t0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109750-0000109999/CHEMBL109807_t0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109750-0000109999/CHEMBL109807_t0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109750-0000109999/CHEMBL109807_t0.sdf