CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL109213_t0 (9888)

Formula C₁₅H₁₈N₂OS

MW 274.38

InChIKey WZAZFYXBMYYXFQ-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 6

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 3.4

logP 3.5211

PSA 71.31

MR 79.65

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -0.25201

PM7_Total_Energy_ev -2929.87172

PM7_Electronic_Energy_ev -20070.40267

PM7_Dipole_Debye 4.10771

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.683

PM7_LUMO_Energy_ev -0.612

PM7_COSMO_Area_square_ang 313.27

PM7_COSMO_Volue_cubic_ang 346.01

PM7_Electron_Affinity_ev 0.612

PM7_Ionization_Energy_ev 8.683

PM7_Energy_Gap_ev 8.071

PM7_Global_Hardness_ev 4.0355

PM7_Global_Softness_ev 0.24780076818238136

PM7_Chemical_Potential_ev -4.6475

PM7_Electronigativity_ev 4.6475

PM7_Back_Donation_Energy_ev -1.008875

PM7_Electrophilicity_ev 2.676156145459051

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

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

Canonical_SMILES CC(CSc1nc(Cc2ccccc2)cc(n1)O)C

InChI 1/C15H18N2OS/c1-11(2)10-19-15-16-13(9-14(18)17-15)8-12-6-4-3-5-7-12/h3-7,9,11H,8,10H2,1-2H3,(H,16,17,18)/f/h18H

InChI_3D 1S/C15H18N2OS/c1-11(2)10-19-15-16-13(9-14(18)17-15)8-12-6-4-3-5-7-12/h3-7,9,11H,8,10H2,1-2H3,(H,16,17,18)

AuxInfo 1/1/N:11,12,1,2,3,4,5,13,6,14,15,7,8,9,10,16,17,18,19/E:(1,2)(4,5)(6,7)/F:m/E:m/rA:37nCCCCCCCCCCCCCCCNNOSHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;d4s5;d6;s6;;;;s7s8;;s11s12s14;s8d10;d9s10;s9;s10s14;s1;s2;s3;s4;s5;s6;s11;s11;s11;s12;s12;s12;s13;s13;s14;s14;s15;s18;/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;3.8289,-.367,0;5.196,-.0049,0;-.8675,1.5026,0;3.4668,1.0001,0;4.3314,.4976,0;.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;4.2612,-.6182,0;3.3966,-.1157,0;3.5777,-.7993,0;4.9447,-.4372,0;5.4472,.4274,0;5.6283,-.2562,0;-.6187,1.9363,0;-1.1162,1.0689,0;3.7181,1.4324,0;3.2156,.5678,0;4.5827,.9299,0;1.3004,-1.7476,0;

Duplicates CHEMBL109213_t0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109000-0000109249/CHEMBL109213_t0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109000-0000109249/CHEMBL109213_t0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109000-0000109249/CHEMBL109213_t0.sdf

Formula	C₁₅H₁₈N₂OS
MW	274.38
InChIKey	WZAZFYXBMYYXFQ-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	6
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	3.4
logP	3.5211
PSA	71.31
MR	79.65
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-0.25201
PM7_Total_Energy_ev	-2929.87172
PM7_Electronic_Energy_ev	-20070.40267
PM7_Dipole_Debye	4.10771
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.683
PM7_LUMO_Energy_ev	-0.612
PM7_COSMO_Area_square_ang	313.27
PM7_COSMO_Volue_cubic_ang	346.01
PM7_Electron_Affinity_ev	0.612
PM7_Ionization_Energy_ev	8.683
PM7_Energy_Gap_ev	8.071
PM7_Global_Hardness_ev	4.0355
PM7_Global_Softness_ev	0.24780076818238136
PM7_Chemical_Potential_ev	-4.6475
PM7_Electronigativity_ev	4.6475
PM7_Back_Donation_Energy_ev	-1.008875
PM7_Electrophilicity_ev	2.676156145459051
OPENEYE_Name	6-benzyl-2-isobutylsulfanyl-pyrimidin-4-ol
SMILES	c1ccc(cc1)Cc2cc(nc(n2)SCC(C)C)O
Canonical_SMILES	CC(CSc1nc(Cc2ccccc2)cc(n1)O)C
InChI	1/C15H18N2OS/c1-11(2)10-19-15-16-13(9-14(18)17-15)8-12-6-4-3-5-7-12/h3-7,9,11H,8,10H2,1-2H3,(H,16,17,18)/f/h18H
InChI_3D	1S/C15H18N2OS/c1-11(2)10-19-15-16-13(9-14(18)17-15)8-12-6-4-3-5-7-12/h3-7,9,11H,8,10H2,1-2H3,(H,16,17,18)
AuxInfo	1/1/N:11,12,1,2,3,4,5,13,6,14,15,7,8,9,10,16,17,18,19/E:(1,2)(4,5)(6,7)/F:m/E:m/rA:37nCCCCCCCCCCCCCCCNNOSHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;d4s5;d6;s6;;;;s7s8;;s11s12s14;s8d10;d9s10;s9;s10s14;s1;s2;s3;s4;s5;s6;s11;s11;s11;s12;s12;s12;s13;s13;s14;s14;s15;s18;/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;3.8289,-.367,0;5.196,-.0049,0;-.8675,1.5026,0;3.4668,1.0001,0;4.3314,.4976,0;.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;4.2612,-.6182,0;3.3966,-.1157,0;3.5777,-.7993,0;4.9447,-.4372,0;5.4472,.4274,0;5.6283,-.2562,0;-.6187,1.9363,0;-1.1162,1.0689,0;3.7181,1.4324,0;3.2156,.5678,0;4.5827,.9299,0;1.3004,-1.7476,0;
Duplicates	CHEMBL109213_t0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109000-0000109249/CHEMBL109213_t0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109000-0000109249/CHEMBL109213_t0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109000-0000109249/CHEMBL109213_t0.sdf