CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL111152_t0 (12110)

Formula C₁₄H₁₆N₂OS

MW 260.35

InChIKey NOQZTMPELDODEZ-HCKMINDGNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 34

Number_Heavy_Atoms 18

Number_Rings 2

Number_Bonds 35

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 3.18

logP 3.2735

PSA 71.31

MR 74.843

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 2.97355

PM7_Total_Energy_ev -2779.96573

PM7_Electronic_Energy_ev -18688.73128

PM7_Dipole_Debye 4.36542

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.718

PM7_LUMO_Energy_ev -0.724

PM7_COSMO_Area_square_ang 289.64

PM7_COSMO_Volue_cubic_ang 321.88

PM7_Electron_Affinity_ev 0.724

PM7_Ionization_Energy_ev 8.718

PM7_Energy_Gap_ev 7.994

PM7_Global_Hardness_ev 3.997

PM7_Global_Softness_ev 0.2501876407305479

PM7_Chemical_Potential_ev -4.721

PM7_Electronigativity_ev 4.721

PM7_Back_Donation_Energy_ev -0.99925

PM7_Electrophilicity_ev 2.7880711783837877

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

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

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

InChI 1/C14H16N2OS/c1-10(2)18-14-15-12(9-13(17)16-14)8-11-6-4-3-5-7-11/h3-7,9-10H,8H2,1-2H3,(H,15,16,17)/f/h17H

InChI_3D 1S/C14H16N2OS/c1-10(2)18-14-15-12(9-13(17)16-14)8-11-6-4-3-5-7-11/h3-7,9-10H,8H2,1-2H3,(H,15,16,17)

AuxInfo 1/1/N:11,12,1,2,3,4,5,13,6,14,7,8,9,10,15,16,17,18/E:(1,2)(4,5)(6,7)/F:m/E:m/rA:34nCCCCCCCCCCCCCCNNOSHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;d4s5;d6;s6;;;;s7s8;s11s12;s8d10;d9s10;s9;s10s14;s1;s2;s3;s4;s5;s6;s11;s11;s11;s12;s12;s12;s13;s13;s14;s17;/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;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;-.4327,-.2506,0;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 CHEMBL111152_t0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111000-0000111249/CHEMBL111152_t0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111000-0000111249/CHEMBL111152_t0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111000-0000111249/CHEMBL111152_t0.sdf

Formula	C₁₄H₁₆N₂OS
MW	260.35
InChIKey	NOQZTMPELDODEZ-HCKMINDGNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	34
Number_Heavy_Atoms	18
Number_Rings	2
Number_Bonds	35
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	3.18
logP	3.2735
PSA	71.31
MR	74.843
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	2.97355
PM7_Total_Energy_ev	-2779.96573
PM7_Electronic_Energy_ev	-18688.73128
PM7_Dipole_Debye	4.36542
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.718
PM7_LUMO_Energy_ev	-0.724
PM7_COSMO_Area_square_ang	289.64
PM7_COSMO_Volue_cubic_ang	321.88
PM7_Electron_Affinity_ev	0.724
PM7_Ionization_Energy_ev	8.718
PM7_Energy_Gap_ev	7.994
PM7_Global_Hardness_ev	3.997
PM7_Global_Softness_ev	0.2501876407305479
PM7_Chemical_Potential_ev	-4.721
PM7_Electronigativity_ev	4.721
PM7_Back_Donation_Energy_ev	-0.99925
PM7_Electrophilicity_ev	2.7880711783837877
OPENEYE_Name	6-benzyl-2-isopropylsulfanyl-pyrimidin-4-ol
SMILES	c1ccc(cc1)Cc2cc(nc(n2)SC(C)C)O
Canonical_SMILES	CC(Sc1nc(Cc2ccccc2)cc(n1)O)C
InChI	1/C14H16N2OS/c1-10(2)18-14-15-12(9-13(17)16-14)8-11-6-4-3-5-7-11/h3-7,9-10H,8H2,1-2H3,(H,15,16,17)/f/h17H
InChI_3D	1S/C14H16N2OS/c1-10(2)18-14-15-12(9-13(17)16-14)8-11-6-4-3-5-7-11/h3-7,9-10H,8H2,1-2H3,(H,15,16,17)
AuxInfo	1/1/N:11,12,1,2,3,4,5,13,6,14,7,8,9,10,15,16,17,18/E:(1,2)(4,5)(6,7)/F:m/E:m/rA:34nCCCCCCCCCCCCCCNNOSHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;d4s5;d6;s6;;;;s7s8;s11s12;s8d10;d9s10;s9;s10s14;s1;s2;s3;s4;s5;s6;s11;s11;s11;s12;s12;s12;s13;s13;s14;s17;/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;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;-.4327,-.2506,0;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	CHEMBL111152_t0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111000-0000111249/CHEMBL111152_t0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111000-0000111249/CHEMBL111152_t0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111000-0000111249/CHEMBL111152_t0.sdf