CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL111153_s0_t0 (12112)

Formula C₁₅H₁₈N₂OS

MW 274.38

InChIKey DSZOLDGBBSSPTE-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 1

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 3.68

logP 3.6636

PSA 71.31

MR 79.65

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -1.38673

PM7_Total_Energy_ev -2929.88759

PM7_Electronic_Energy_ev -20429.13118

PM7_Dipole_Debye 4.35581

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.68

PM7_LUMO_Energy_ev -0.707

PM7_COSMO_Area_square_ang 307.52

PM7_COSMO_Volue_cubic_ang 347.2

PM7_Electron_Affinity_ev 0.707

PM7_Ionization_Energy_ev 8.68

PM7_Energy_Gap_ev 7.973

PM7_Global_Hardness_ev 3.9865

PM7_Global_Softness_ev 0.25084660729963626

PM7_Chemical_Potential_ev -4.6935

PM7_Electronigativity_ev 4.6935

PM7_Back_Donation_Energy_ev -0.996625

PM7_Electrophilicity_ev 2.762942712906058

OPENEYE_Name 6-benzyl-2-[(1~{R})-1-methylpropyl]sulfanyl-pyrimidin-4-ol

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

Canonical_SMILES CC[C@H](Sc1nc(Cc2ccccc2)cc(n1)O)C

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

InChI_3D 1S/C15H18N2OS/c1-3-11(2)19-15-16-13(10-14(18)17-15)9-12-7-5-4-6-8-12/h4-8,10-11H,3,9H2,1-2H3,(H,16,17,18)/t11-/m1/s1

AuxInfo 1/1/N:11,12,14,1,2,3,4,5,13,6,15,7,8,9,10,16,17,18,19/E:(5,6)(7,8)/F:m/E:m/rA:37cCCCCCCCCCCCCCCCNNOSHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;d4s5;d6;s6;;;;s7s8;s11;s12s14;s8d10;d9s10;s9;s10s15;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;4.6051,2.4968,0;1.6052,2.5055,0;-.8675,1.5026,0;3.6052,2.4997,0;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;4.6037,1.9968,0;4.6066,2.9968,0;5.1051,2.4954,0;1.6037,2.0055,0;1.6066,3.0055,0;1.1052,2.5069,0;-.6187,1.9363,0;-1.1162,1.0689,0;3.6037,1.9997,0;3.6066,2.9997,0;2.6066,3.0026,0;1.3004,-1.7476,0;

Duplicates CHEMBL111153_s0_t0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111000-0000111249/CHEMBL111153_s0_t0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111000-0000111249/CHEMBL111153_s0_t0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111000-0000111249/CHEMBL111153_s0_t0.sdf

Formula	C₁₅H₁₈N₂OS
MW	274.38
InChIKey	DSZOLDGBBSSPTE-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	1
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	3.68
logP	3.6636
PSA	71.31
MR	79.65
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-1.38673
PM7_Total_Energy_ev	-2929.88759
PM7_Electronic_Energy_ev	-20429.13118
PM7_Dipole_Debye	4.35581
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.68
PM7_LUMO_Energy_ev	-0.707
PM7_COSMO_Area_square_ang	307.52
PM7_COSMO_Volue_cubic_ang	347.2
PM7_Electron_Affinity_ev	0.707
PM7_Ionization_Energy_ev	8.68
PM7_Energy_Gap_ev	7.973
PM7_Global_Hardness_ev	3.9865
PM7_Global_Softness_ev	0.25084660729963626
PM7_Chemical_Potential_ev	-4.6935
PM7_Electronigativity_ev	4.6935
PM7_Back_Donation_Energy_ev	-0.996625
PM7_Electrophilicity_ev	2.762942712906058
OPENEYE_Name	6-benzyl-2-[(1~{R})-1-methylpropyl]sulfanyl-pyrimidin-4-ol
SMILES	c1ccc(cc1)Cc2cc(nc(n2)SC(C)CC)O
Canonical_SMILES	CC[C@H](Sc1nc(Cc2ccccc2)cc(n1)O)C
InChI	1/C15H18N2OS/c1-3-11(2)19-15-16-13(10-14(18)17-15)9-12-7-5-4-6-8-12/h4-8,10-11H,3,9H2,1-2H3,(H,16,17,18)/f/h18H
InChI_3D	1S/C15H18N2OS/c1-3-11(2)19-15-16-13(10-14(18)17-15)9-12-7-5-4-6-8-12/h4-8,10-11H,3,9H2,1-2H3,(H,16,17,18)/t11-/m1/s1
AuxInfo	1/1/N:11,12,14,1,2,3,4,5,13,6,15,7,8,9,10,16,17,18,19/E:(5,6)(7,8)/F:m/E:m/rA:37cCCCCCCCCCCCCCCCNNOSHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;d4s5;d6;s6;;;;s7s8;s11;s12s14;s8d10;d9s10;s9;s10s15;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;4.6051,2.4968,0;1.6052,2.5055,0;-.8675,1.5026,0;3.6052,2.4997,0;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;4.6037,1.9968,0;4.6066,2.9968,0;5.1051,2.4954,0;1.6037,2.0055,0;1.6066,3.0055,0;1.1052,2.5069,0;-.6187,1.9363,0;-1.1162,1.0689,0;3.6037,1.9997,0;3.6066,2.9997,0;2.6066,3.0026,0;1.3004,-1.7476,0;
Duplicates	CHEMBL111153_s0_t0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111000-0000111249/CHEMBL111153_s0_t0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111000-0000111249/CHEMBL111153_s0_t0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111000-0000111249/CHEMBL111153_s0_t0.sdf