CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL109551_t1 (10267)

Formula C₁₆H₂₀N₂OS

MW 288.41

InChIKey XHEAMUIEMHHIDK-GPQMBLKYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 40

Number_Heavy_Atoms 20

Number_Rings 2

Number_Bonds 41

Rotat_Bonds 4

Unbranched_Chain 1

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 3.79

logP 3.478

PSA 71.05

MR 85.5777

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -22.17095

PM7_Total_Energy_ev -3080.49621

PM7_Electronic_Energy_ev -22707.32161

PM7_Dipole_Debye 4.42873

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.982

PM7_LUMO_Energy_ev -0.87

PM7_COSMO_Area_square_ang 321.69

PM7_COSMO_Volue_cubic_ang 363.38

PM7_Electron_Affinity_ev 0.87

PM7_Ionization_Energy_ev 8.982

PM7_Energy_Gap_ev 8.112

PM7_Global_Hardness_ev 4.056

PM7_Global_Softness_ev 0.2465483234714004

PM7_Chemical_Potential_ev -4.926

PM7_Electronigativity_ev 4.926

PM7_Back_Donation_Energy_ev -1.014

PM7_Electrophilicity_ev 2.9913062130177517

OPENEYE_Name 2-isopropylsulfanyl-5-methyl-4-(m-tolylmethyl)-1~{H}-pyrimidin-6-one

SMILES c1cc(cc(c1)Cc2c(c(=O)[nH]c(n2)SC(C)C)C)C

Canonical_SMILES CC(Sc1nc(Cc2cccc(c2)C)c(c(=O)[nH]1)C)C

InChI 1/C16H20N2OS/c1-10(2)20-16-17-14(12(4)15(19)18-16)9-13-7-5-6-11(3)8-13/h5-8,10H,9H2,1-4H3,(H,17,18,19)/f/h18H

InChI_3D 1S/C16H20N2OS/c1-10(2)20-16-17-14(12(4)15(19)18-16)9-13-7-5-6-11(3)8-13/h5-8,10H,9H2,1-4H3,(H,17,18,19)

AuxInfo 1/1/N:13,14,11,12,1,2,3,4,15,16,5,7,6,8,9,10,17,18,19,20/E:(1,2)/F:m/E:m/rA:40nCCCCCCCCCCCCCCCCNNOSHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;s2d4;d3s4;;d7;s7;;s5;s7;;;s6s8;s13s14;s8d10;s9s10;d9;s10s16;s1;s2;s3;s4;s11;s11;s11;s12;s12;s12;s13;s13;s13;s14;s14;s14;s15;s15;s16;s18;/rC:-.0001,-4.0105,0;.8674,-4.508,0;-.0001,-3.0053,0;1.7349,-3.0053,0;1.7349,-4.0105,0;.8674,-2.4976,0;;.8674,-.4976,0;0,1.0051,0;1.7348,1.0051,0;2.6002,-4.5118,0;-.8653,-.5012,0;4.6199,2.2378,0;3.6149,.5086,0;.8674,-1.4976,0;4.1174,1.3732,0;1.7348,0,0;.8674,1.5126,0;-.8675,1.5026,0;3.2529,1.8757,0;-.4327,-4.2611,0;.8674,-5.008,0;-.4338,-2.7566,0;2.1686,-2.7566,0;2.3496,-4.9444,0;2.8508,-4.0791,0;3.0328,-4.7624,0;-.6147,-.9339,0;-1.298,-.7518,0;-1.1159,-.0685,0;5.0522,1.9865,0;4.1877,2.489,0;4.8712,2.6701,0;4.0472,.2574,0;3.3637,.0764,0;3.1827,.7599,0;.3674,-1.4976,0;1.3674,-1.4976,0;4.5497,1.122,0;.8674,2.0126,0;

Duplicates CHEMBL109551_t1

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109500-0000109749/CHEMBL109551_t1.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109500-0000109749/CHEMBL109551_t1.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109500-0000109749/CHEMBL109551_t1.sdf

Formula	C₁₆H₂₀N₂OS
MW	288.41
InChIKey	XHEAMUIEMHHIDK-GPQMBLKYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	40
Number_Heavy_Atoms	20
Number_Rings	2
Number_Bonds	41
Rotat_Bonds	4
Unbranched_Chain	1
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	3.79
logP	3.478
PSA	71.05
MR	85.5777
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-22.17095
PM7_Total_Energy_ev	-3080.49621
PM7_Electronic_Energy_ev	-22707.32161
PM7_Dipole_Debye	4.42873
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.982
PM7_LUMO_Energy_ev	-0.87
PM7_COSMO_Area_square_ang	321.69
PM7_COSMO_Volue_cubic_ang	363.38
PM7_Electron_Affinity_ev	0.87
PM7_Ionization_Energy_ev	8.982
PM7_Energy_Gap_ev	8.112
PM7_Global_Hardness_ev	4.056
PM7_Global_Softness_ev	0.2465483234714004
PM7_Chemical_Potential_ev	-4.926
PM7_Electronigativity_ev	4.926
PM7_Back_Donation_Energy_ev	-1.014
PM7_Electrophilicity_ev	2.9913062130177517
OPENEYE_Name	2-isopropylsulfanyl-5-methyl-4-(m-tolylmethyl)-1~{H}-pyrimidin-6-one
SMILES	c1cc(cc(c1)Cc2c(c(=O)[nH]c(n2)SC(C)C)C)C
Canonical_SMILES	CC(Sc1nc(Cc2cccc(c2)C)c(c(=O)[nH]1)C)C
InChI	1/C16H20N2OS/c1-10(2)20-16-17-14(12(4)15(19)18-16)9-13-7-5-6-11(3)8-13/h5-8,10H,9H2,1-4H3,(H,17,18,19)/f/h18H
InChI_3D	1S/C16H20N2OS/c1-10(2)20-16-17-14(12(4)15(19)18-16)9-13-7-5-6-11(3)8-13/h5-8,10H,9H2,1-4H3,(H,17,18,19)
AuxInfo	1/1/N:13,14,11,12,1,2,3,4,15,16,5,7,6,8,9,10,17,18,19,20/E:(1,2)/F:m/E:m/rA:40nCCCCCCCCCCCCCCCCNNOSHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;s2d4;d3s4;;d7;s7;;s5;s7;;;s6s8;s13s14;s8d10;s9s10;d9;s10s16;s1;s2;s3;s4;s11;s11;s11;s12;s12;s12;s13;s13;s13;s14;s14;s14;s15;s15;s16;s18;/rC:-.0001,-4.0105,0;.8674,-4.508,0;-.0001,-3.0053,0;1.7349,-3.0053,0;1.7349,-4.0105,0;.8674,-2.4976,0;;.8674,-.4976,0;0,1.0051,0;1.7348,1.0051,0;2.6002,-4.5118,0;-.8653,-.5012,0;4.6199,2.2378,0;3.6149,.5086,0;.8674,-1.4976,0;4.1174,1.3732,0;1.7348,0,0;.8674,1.5126,0;-.8675,1.5026,0;3.2529,1.8757,0;-.4327,-4.2611,0;.8674,-5.008,0;-.4338,-2.7566,0;2.1686,-2.7566,0;2.3496,-4.9444,0;2.8508,-4.0791,0;3.0328,-4.7624,0;-.6147,-.9339,0;-1.298,-.7518,0;-1.1159,-.0685,0;5.0522,1.9865,0;4.1877,2.489,0;4.8712,2.6701,0;4.0472,.2574,0;3.3637,.0764,0;3.1827,.7599,0;.3674,-1.4976,0;1.3674,-1.4976,0;4.5497,1.122,0;.8674,2.0126,0;
Duplicates	CHEMBL109551_t1
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109500-0000109749/CHEMBL109551_t1.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109500-0000109749/CHEMBL109551_t1.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109500-0000109749/CHEMBL109551_t1.sdf