CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL111118_t0 (12072)

Formula C₁₇H₂₂N₂OS

MW 302.43

InChIKey XRIKNNUTOSTBCG-UYBDAZJANA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 43

Number_Heavy_Atoms 21

Number_Rings 2

Number_Bonds 44

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 3.99

logP 4.1379

PSA 71.31

MR 89.582

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -20.05894

PM7_Total_Energy_ev -3230.10924

PM7_Electronic_Energy_ev -24724.6899

PM7_Dipole_Debye 2.55065

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.525

PM7_LUMO_Energy_ev -0.464

PM7_COSMO_Area_square_ang 332.34

PM7_COSMO_Volue_cubic_ang 396.15

PM7_Electron_Affinity_ev 0.464

PM7_Ionization_Energy_ev 8.525

PM7_Energy_Gap_ev 8.061

PM7_Global_Hardness_ev 4.0305

PM7_Global_Softness_ev 0.24810817516437167

PM7_Chemical_Potential_ev -4.4945

PM7_Electronigativity_ev 4.4945

PM7_Back_Donation_Energy_ev -1.007625

PM7_Electrophilicity_ev 2.5059583488400943

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

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

Canonical_SMILES CC(CSc1nc(Cc2cccc(c2)C)c(c(n1)O)C)C

InChI 1/C17H22N2OS/c1-11(2)10-21-17-18-15(13(4)16(20)19-17)9-14-7-5-6-12(3)8-14/h5-8,11H,9-10H2,1-4H3,(H,18,19,20)/f/h20H

InChI_3D 1S/C17H22N2OS/c1-11(2)10-21-17-18-15(13(4)16(20)19-17)9-14-7-5-6-12(3)8-14/h5-8,11H,9-10H2,1-4H3,(H,18,19,20)

AuxInfo 1/1/N:13,14,11,12,1,2,3,4,15,16,17,5,7,6,8,9,10,18,19,20,21/E:(1,2)/F:m/E:m/rA:43nCCCCCCCCCCCCCCCCCNNOSHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;s2d4;d3s4;;d7;s7;;s5;s7;;;s6s8;;s13s14s16;s8d10;d9s10;s9;s10s16;s1;s2;s3;s4;s11;s11;s11;s12;s12;s12;s13;s13;s13;s14;s14;s14;s15;s15;s16;s16;s17;s20;/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;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;-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;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 CHEMBL111118_t0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111000-0000111249/CHEMBL111118_t0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111000-0000111249/CHEMBL111118_t0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111000-0000111249/CHEMBL111118_t0.sdf

Formula	C₁₇H₂₂N₂OS
MW	302.43
InChIKey	XRIKNNUTOSTBCG-UYBDAZJANA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	43
Number_Heavy_Atoms	21
Number_Rings	2
Number_Bonds	44
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	3.99
logP	4.1379
PSA	71.31
MR	89.582
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-20.05894
PM7_Total_Energy_ev	-3230.10924
PM7_Electronic_Energy_ev	-24724.6899
PM7_Dipole_Debye	2.55065
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.525
PM7_LUMO_Energy_ev	-0.464
PM7_COSMO_Area_square_ang	332.34
PM7_COSMO_Volue_cubic_ang	396.15
PM7_Electron_Affinity_ev	0.464
PM7_Ionization_Energy_ev	8.525
PM7_Energy_Gap_ev	8.061
PM7_Global_Hardness_ev	4.0305
PM7_Global_Softness_ev	0.24810817516437167
PM7_Chemical_Potential_ev	-4.4945
PM7_Electronigativity_ev	4.4945
PM7_Back_Donation_Energy_ev	-1.007625
PM7_Electrophilicity_ev	2.5059583488400943
OPENEYE_Name	2-isobutylsulfanyl-5-methyl-6-(m-tolylmethyl)pyrimidin-4-ol
SMILES	c1cc(cc(c1)Cc2c(c(nc(n2)SCC(C)C)O)C)C
Canonical_SMILES	CC(CSc1nc(Cc2cccc(c2)C)c(c(n1)O)C)C
InChI	1/C17H22N2OS/c1-11(2)10-21-17-18-15(13(4)16(20)19-17)9-14-7-5-6-12(3)8-14/h5-8,11H,9-10H2,1-4H3,(H,18,19,20)/f/h20H
InChI_3D	1S/C17H22N2OS/c1-11(2)10-21-17-18-15(13(4)16(20)19-17)9-14-7-5-6-12(3)8-14/h5-8,11H,9-10H2,1-4H3,(H,18,19,20)
AuxInfo	1/1/N:13,14,11,12,1,2,3,4,15,16,17,5,7,6,8,9,10,18,19,20,21/E:(1,2)/F:m/E:m/rA:43nCCCCCCCCCCCCCCCCCNNOSHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;s2d4;d3s4;;d7;s7;;s5;s7;;;s6s8;;s13s14s16;s8d10;d9s10;s9;s10s16;s1;s2;s3;s4;s11;s11;s11;s12;s12;s12;s13;s13;s13;s14;s14;s14;s15;s15;s16;s16;s17;s20;/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;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;-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;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	CHEMBL111118_t0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111000-0000111249/CHEMBL111118_t0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111000-0000111249/CHEMBL111118_t0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111000-0000111249/CHEMBL111118_t0.sdf