CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL109721_t1 (10460)

Formula C₁₃H₁₄N₂OS

MW 246.33

InChIKey SZLFFNOCIWFGMN-YAQRNVERNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 31

Number_Heavy_Atoms 17

Number_Rings 2

Number_Bonds 32

Rotat_Bonds 3

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 2.56

logP 2.391

PSA 71.05

MR 70.9977

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 1.01091

PM7_Total_Energy_ev -2630.30265

PM7_Electronic_Energy_ev -17213.23213

PM7_Dipole_Debye 3.48592

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.035

PM7_LUMO_Energy_ev -0.947

PM7_COSMO_Area_square_ang 269.53

PM7_COSMO_Volue_cubic_ang 296.63

PM7_Electron_Affinity_ev 0.947

PM7_Ionization_Energy_ev 9.035

PM7_Energy_Gap_ev 8.088

PM7_Global_Hardness_ev 4.044

PM7_Global_Softness_ev 0.24727992087042533

PM7_Chemical_Potential_ev -4.991

PM7_Electronigativity_ev 4.991

PM7_Back_Donation_Energy_ev -1.011

PM7_Electrophilicity_ev 3.079881429277943

OPENEYE_Name 4-benzyl-5-methyl-2-methylsulfanyl-1~{H}-pyrimidin-6-one

SMILES c1ccc(cc1)Cc2c(c(=O)[nH]c(n2)SC)C

Canonical_SMILES CSc1nc(Cc2ccccc2)c(c(=O)[nH]1)C

InChI 1/C13H14N2OS/c1-9-11(8-10-6-4-3-5-7-10)14-13(17-2)15-12(9)16/h3-7H,8H2,1-2H3,(H,14,15,16)/f/h15H

InChI_3D 1S/C13H14N2OS/c1-9-11(8-10-6-4-3-5-7-10)14-13(17-2)15-12(9)16/h3-7H,8H2,1-2H3,(H,14,15,16)

AuxInfo 1/1/N:11,12,1,2,3,4,5,13,7,6,8,9,10,14,15,16,17/E:(4,5)(6,7)/F:m/E:m/rA:31nCCCCCCCCCCCCCNNOSHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;d7;s7;;s7;;s6s8;s8d10;s9s10;d9;s10s12;s1;s2;s3;s4;s5;s11;s11;s11;s12;s12;s12;s13;s13;s15;/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;-.8653,-.5012,0;3.4668,1.0001,0;.8674,-1.4976,0;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;-.6147,-.9339,0;-1.298,-.7518,0;-1.1159,-.0685,0;3.2156,.5678,0;3.7181,1.4324,0;3.8991,.7488,0;.3674,-1.4976,0;1.3674,-1.4976,0;.8674,2.0126,0;

Duplicates CHEMBL109721_t1

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109500-0000109749/CHEMBL109721_t1.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109500-0000109749/CHEMBL109721_t1.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109500-0000109749/CHEMBL109721_t1.sdf

Formula	C₁₃H₁₄N₂OS
MW	246.33
InChIKey	SZLFFNOCIWFGMN-YAQRNVERNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	31
Number_Heavy_Atoms	17
Number_Rings	2
Number_Bonds	32
Rotat_Bonds	3
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	2.56
logP	2.391
PSA	71.05
MR	70.9977
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	1.01091
PM7_Total_Energy_ev	-2630.30265
PM7_Electronic_Energy_ev	-17213.23213
PM7_Dipole_Debye	3.48592
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.035
PM7_LUMO_Energy_ev	-0.947
PM7_COSMO_Area_square_ang	269.53
PM7_COSMO_Volue_cubic_ang	296.63
PM7_Electron_Affinity_ev	0.947
PM7_Ionization_Energy_ev	9.035
PM7_Energy_Gap_ev	8.088
PM7_Global_Hardness_ev	4.044
PM7_Global_Softness_ev	0.24727992087042533
PM7_Chemical_Potential_ev	-4.991
PM7_Electronigativity_ev	4.991
PM7_Back_Donation_Energy_ev	-1.011
PM7_Electrophilicity_ev	3.079881429277943
OPENEYE_Name	4-benzyl-5-methyl-2-methylsulfanyl-1~{H}-pyrimidin-6-one
SMILES	c1ccc(cc1)Cc2c(c(=O)[nH]c(n2)SC)C
Canonical_SMILES	CSc1nc(Cc2ccccc2)c(c(=O)[nH]1)C
InChI	1/C13H14N2OS/c1-9-11(8-10-6-4-3-5-7-10)14-13(17-2)15-12(9)16/h3-7H,8H2,1-2H3,(H,14,15,16)/f/h15H
InChI_3D	1S/C13H14N2OS/c1-9-11(8-10-6-4-3-5-7-10)14-13(17-2)15-12(9)16/h3-7H,8H2,1-2H3,(H,14,15,16)
AuxInfo	1/1/N:11,12,1,2,3,4,5,13,7,6,8,9,10,14,15,16,17/E:(4,5)(6,7)/F:m/E:m/rA:31nCCCCCCCCCCCCCNNOSHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;d7;s7;;s7;;s6s8;s8d10;s9s10;d9;s10s12;s1;s2;s3;s4;s5;s11;s11;s11;s12;s12;s12;s13;s13;s15;/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;-.8653,-.5012,0;3.4668,1.0001,0;.8674,-1.4976,0;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;-.6147,-.9339,0;-1.298,-.7518,0;-1.1159,-.0685,0;3.2156,.5678,0;3.7181,1.4324,0;3.8991,.7488,0;.3674,-1.4976,0;1.3674,-1.4976,0;.8674,2.0126,0;
Duplicates	CHEMBL109721_t1
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109500-0000109749/CHEMBL109721_t1.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109500-0000109749/CHEMBL109721_t1.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109500-0000109749/CHEMBL109721_t1.sdf