CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL111368_t0 (12374)

Formula C₁₅H₁₈N₂OS

MW 274.38

InChIKey DLXAQQFYZLUIFO-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 -6.89166

PM7_Total_Energy_ev -2930.11616

PM7_Electronic_Energy_ev -20565.7006

PM7_Dipole_Debye 4.4802

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.704

PM7_LUMO_Energy_ev -0.701

PM7_COSMO_Area_square_ang 306.02

PM7_COSMO_Volue_cubic_ang 349.78

PM7_Electron_Affinity_ev 0.701

PM7_Ionization_Energy_ev 8.704

PM7_Energy_Gap_ev 8.003

PM7_Global_Hardness_ev 4.0015

PM7_Global_Softness_ev 0.24990628514307134

PM7_Chemical_Potential_ev -4.7025

PM7_Electronigativity_ev 4.7025

PM7_Back_Donation_Energy_ev -1.000375

PM7_Electrophilicity_ev 2.763152099212795

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

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

Canonical_SMILES CC(Sc1nc(Cc2cccc(c2)C)cc(n1)O)C

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

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

AuxInfo 1/1/N:12,13,11,1,2,3,4,14,5,15,6,7,8,9,10,16,17,18,19/E:(1,2)/F:m/E:m/rA:37nCCCCCCCCCCCCCCCNNOSHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;s2d4;d3s4;d5;s5;;s6;;;s7s8;s12s13;s8d10;d9s10;s9;s10s15;s1;s2;s3;s4;s5;s11;s11;s11;s12;s12;s12;s13;s13;s13;s14;s14;s15;s18;/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;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;-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;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 CHEMBL111368_t0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111250-0000111499/CHEMBL111368_t0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111250-0000111499/CHEMBL111368_t0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111250-0000111499/CHEMBL111368_t0.sdf

Formula	C₁₅H₁₈N₂OS
MW	274.38
InChIKey	DLXAQQFYZLUIFO-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	-6.89166
PM7_Total_Energy_ev	-2930.11616
PM7_Electronic_Energy_ev	-20565.7006
PM7_Dipole_Debye	4.4802
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.704
PM7_LUMO_Energy_ev	-0.701
PM7_COSMO_Area_square_ang	306.02
PM7_COSMO_Volue_cubic_ang	349.78
PM7_Electron_Affinity_ev	0.701
PM7_Ionization_Energy_ev	8.704
PM7_Energy_Gap_ev	8.003
PM7_Global_Hardness_ev	4.0015
PM7_Global_Softness_ev	0.24990628514307134
PM7_Chemical_Potential_ev	-4.7025
PM7_Electronigativity_ev	4.7025
PM7_Back_Donation_Energy_ev	-1.000375
PM7_Electrophilicity_ev	2.763152099212795
OPENEYE_Name	2-isopropylsulfanyl-6-(m-tolylmethyl)pyrimidin-4-ol
SMILES	c1cc(cc(c1)Cc2cc(nc(n2)SC(C)C)O)C
Canonical_SMILES	CC(Sc1nc(Cc2cccc(c2)C)cc(n1)O)C
InChI	1/C15H18N2OS/c1-10(2)19-15-16-13(9-14(18)17-15)8-12-6-4-5-11(3)7-12/h4-7,9-10H,8H2,1-3H3,(H,16,17,18)/f/h18H
InChI_3D	1S/C15H18N2OS/c1-10(2)19-15-16-13(9-14(18)17-15)8-12-6-4-5-11(3)7-12/h4-7,9-10H,8H2,1-3H3,(H,16,17,18)
AuxInfo	1/1/N:12,13,11,1,2,3,4,14,5,15,6,7,8,9,10,16,17,18,19/E:(1,2)/F:m/E:m/rA:37nCCCCCCCCCCCCCCCNNOSHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;s2d4;d3s4;d5;s5;;s6;;;s7s8;s12s13;s8d10;d9s10;s9;s10s15;s1;s2;s3;s4;s5;s11;s11;s11;s12;s12;s12;s13;s13;s13;s14;s14;s15;s18;/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;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;-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;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	CHEMBL111368_t0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111250-0000111499/CHEMBL111368_t0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111250-0000111499/CHEMBL111368_t0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111250-0000111499/CHEMBL111368_t0.sdf