CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL109213_t1 (9889)

Formula C₁₅H₁₈N₂OS

MW 274.38

InChIKey WZAZFYXBMYYXFQ-HCKMINDGNA-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 2

Chiral_Centers 0

ONatoms 3

HB_Donor 1

HB_Acceptor 1

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 3.41

logP 3.1088

PSA 71.05

MR 80.4527

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -6.37854

PM7_Total_Energy_ev -2930.12455

PM7_Electronic_Energy_ev -20325.11843

PM7_Dipole_Debye 4.77418

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.182

PM7_LUMO_Energy_ev -0.915

PM7_COSMO_Area_square_ang 309.67

PM7_COSMO_Volue_cubic_ang 346.68

PM7_Electron_Affinity_ev 0.915

PM7_Ionization_Energy_ev 9.182

PM7_Energy_Gap_ev 8.267

PM7_Global_Hardness_ev 4.1335

PM7_Global_Softness_ev 0.241925728801258

PM7_Chemical_Potential_ev -5.0485

PM7_Electronigativity_ev 5.0485

PM7_Back_Donation_Energy_ev -1.033375

PM7_Electrophilicity_ev 3.0830231341478167

OPENEYE_Name 4-benzyl-2-isobutylsulfanyl-1~{H}-pyrimidin-6-one

SMILES c1ccc(cc1)Cc2cc(=O)[nH]c(n2)SCC(C)C

Canonical_SMILES CC(CSc1nc(Cc2ccccc2)cc(=O)[nH]1)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/h17H

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;s9s10;d9;s10s14;s1;s2;s3;s4;s5;s6;s11;s11;s11;s12;s12;s12;s13;s13;s14;s14;s15;s17;/rC:.8674,-4.508,0;-.0001,-4.0105,0;1.7349,-4.0105,0;-.0001,-3.0053,0;1.7349,-3.0053,0;;.8674,-2.4976,0;.8674,-.4976,0;0,1.0051,0;1.7348,1.0051,0;4.8339,1.3622,0;5.196,-.0049,0;.8674,-1.4976,0;3.4668,1.0001,0;4.3314,.4976,0;1.7348,0,0;.8674,1.5126,0;-.8675,1.5026,0;2.6023,1.5026,0;.8674,-5.008,0;-.4327,-4.2611,0;2.1675,-4.2611,0;-.4338,-2.7566,0;2.1686,-2.7566,0;-.4327,-.2506,0;5.2662,1.1109,0;4.4016,1.6134,0;5.0852,1.7945,0;5.4472,.4274,0;4.9447,-.4372,0;5.6283,-.2562,0;.3674,-1.4976,0;1.3674,-1.4976,0;3.7181,1.4324,0;3.2156,.5678,0;4.0802,.0653,0;.8674,2.0126,0;

Duplicates CHEMBL109213_t1

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109000-0000109249/CHEMBL109213_t1.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109000-0000109249/CHEMBL109213_t1.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109000-0000109249/CHEMBL109213_t1.sdf

Formula	C₁₅H₁₈N₂OS
MW	274.38
InChIKey	WZAZFYXBMYYXFQ-HCKMINDGNA-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	2
Chiral_Centers	0
ONatoms	3
HB_Donor	1
HB_Acceptor	1
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	3.41
logP	3.1088
PSA	71.05
MR	80.4527
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-6.37854
PM7_Total_Energy_ev	-2930.12455
PM7_Electronic_Energy_ev	-20325.11843
PM7_Dipole_Debye	4.77418
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.182
PM7_LUMO_Energy_ev	-0.915
PM7_COSMO_Area_square_ang	309.67
PM7_COSMO_Volue_cubic_ang	346.68
PM7_Electron_Affinity_ev	0.915
PM7_Ionization_Energy_ev	9.182
PM7_Energy_Gap_ev	8.267
PM7_Global_Hardness_ev	4.1335
PM7_Global_Softness_ev	0.241925728801258
PM7_Chemical_Potential_ev	-5.0485
PM7_Electronigativity_ev	5.0485
PM7_Back_Donation_Energy_ev	-1.033375
PM7_Electrophilicity_ev	3.0830231341478167
OPENEYE_Name	4-benzyl-2-isobutylsulfanyl-1~{H}-pyrimidin-6-one
SMILES	c1ccc(cc1)Cc2cc(=O)[nH]c(n2)SCC(C)C
Canonical_SMILES	CC(CSc1nc(Cc2ccccc2)cc(=O)[nH]1)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/h17H
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;s9s10;d9;s10s14;s1;s2;s3;s4;s5;s6;s11;s11;s11;s12;s12;s12;s13;s13;s14;s14;s15;s17;/rC:.8674,-4.508,0;-.0001,-4.0105,0;1.7349,-4.0105,0;-.0001,-3.0053,0;1.7349,-3.0053,0;;.8674,-2.4976,0;.8674,-.4976,0;0,1.0051,0;1.7348,1.0051,0;4.8339,1.3622,0;5.196,-.0049,0;.8674,-1.4976,0;3.4668,1.0001,0;4.3314,.4976,0;1.7348,0,0;.8674,1.5126,0;-.8675,1.5026,0;2.6023,1.5026,0;.8674,-5.008,0;-.4327,-4.2611,0;2.1675,-4.2611,0;-.4338,-2.7566,0;2.1686,-2.7566,0;-.4327,-.2506,0;5.2662,1.1109,0;4.4016,1.6134,0;5.0852,1.7945,0;5.4472,.4274,0;4.9447,-.4372,0;5.6283,-.2562,0;.3674,-1.4976,0;1.3674,-1.4976,0;3.7181,1.4324,0;3.2156,.5678,0;4.0802,.0653,0;.8674,2.0126,0;
Duplicates	CHEMBL109213_t1
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109000-0000109249/CHEMBL109213_t1.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109000-0000109249/CHEMBL109213_t1.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109000-0000109249/CHEMBL109213_t1.sdf