CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL109389_s0_t1 (10080)

Formula C₁₆H₂₀N₂OS

MW 288.41

InChIKey LGGCVBYRHZRRGU-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 5

Unbranched_Chain 2

Chiral_Centers 1

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 3.99

logP 3.5597

PSA 71.05

MR 85.4187

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -17.0528

PM7_Total_Energy_ev -3080.27659

PM7_Electronic_Energy_ev -22661.78869

PM7_Dipole_Debye 4.09045

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.97

PM7_LUMO_Energy_ev -0.838

PM7_COSMO_Area_square_ang 319.03

PM7_COSMO_Volue_cubic_ang 362.8

PM7_Electron_Affinity_ev 0.838

PM7_Ionization_Energy_ev 8.97

PM7_Energy_Gap_ev 8.132

PM7_Global_Hardness_ev 4.066

PM7_Global_Softness_ev 0.24594195769798327

PM7_Chemical_Potential_ev -4.904

PM7_Electronigativity_ev 4.904

PM7_Back_Donation_Energy_ev -1.0165

PM7_Electrophilicity_ev 2.9573556320708314

OPENEYE_Name 4-benzyl-5-methyl-2-[(1~{R})-1-methylpropyl]sulfanyl-1~{H}-pyrimidin-6-one

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

Canonical_SMILES CC[C@H](Sc1nc(Cc2ccccc2)c(c(=O)[nH]1)C)C

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

InChI_3D 1S/C16H20N2OS/c1-4-11(2)20-16-17-14(12(3)15(19)18-16)10-13-8-6-5-7-9-13/h5-9,11H,4,10H2,1-3H3,(H,17,18,19)/t11-/m1/s1

AuxInfo 1/1/N:12,13,11,15,1,2,3,4,5,14,16,7,6,8,9,10,17,18,19,20/E:(6,7)(8,9)/F:m/E:m/rA:40cCCCCCCCCCCCCCCCCNNOSHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;d7;s7;;s7;;;s6s8;s12;s13s15;s8d10;s9s10;d9;s10s16;s1;s2;s3;s4;s5;s11;s11;s11;s12;s12;s12;s13;s13;s13;s14;s14;s15;s15;s16;s18;/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;5.1224,3.1024,0;3.6149,.5086,0;.8674,-1.4976,0;4.6199,2.2378,0;4.1174,1.3732,0;1.7348,0,0;.8674,1.5126,0;-.8675,1.5026,0;3.2529,1.8757,0;.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;4.6902,3.3536,0;5.5547,2.8511,0;5.3737,3.5347,0;4.0472,.2574,0;3.1827,.7599,0;3.3637,.0764,0;.3674,-1.4976,0;1.3674,-1.4976,0;4.1877,2.489,0;5.0522,1.9865,0;4.5497,1.122,0;.8674,2.0126,0;

Duplicates CHEMBL109389_s0_t1

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109250-0000109499/CHEMBL109389_s0_t1.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109250-0000109499/CHEMBL109389_s0_t1.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109250-0000109499/CHEMBL109389_s0_t1.sdf

Formula	C₁₆H₂₀N₂OS
MW	288.41
InChIKey	LGGCVBYRHZRRGU-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	5
Unbranched_Chain	2
Chiral_Centers	1
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	3.99
logP	3.5597
PSA	71.05
MR	85.4187
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-17.0528
PM7_Total_Energy_ev	-3080.27659
PM7_Electronic_Energy_ev	-22661.78869
PM7_Dipole_Debye	4.09045
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.97
PM7_LUMO_Energy_ev	-0.838
PM7_COSMO_Area_square_ang	319.03
PM7_COSMO_Volue_cubic_ang	362.8
PM7_Electron_Affinity_ev	0.838
PM7_Ionization_Energy_ev	8.97
PM7_Energy_Gap_ev	8.132
PM7_Global_Hardness_ev	4.066
PM7_Global_Softness_ev	0.24594195769798327
PM7_Chemical_Potential_ev	-4.904
PM7_Electronigativity_ev	4.904
PM7_Back_Donation_Energy_ev	-1.0165
PM7_Electrophilicity_ev	2.9573556320708314
OPENEYE_Name	4-benzyl-5-methyl-2-[(1~{R})-1-methylpropyl]sulfanyl-1~{H}-pyrimidin-6-one
SMILES	c1ccc(cc1)Cc2c(c(=O)[nH]c(n2)SC(C)CC)C
Canonical_SMILES	CC[C@H](Sc1nc(Cc2ccccc2)c(c(=O)[nH]1)C)C
InChI	1/C16H20N2OS/c1-4-11(2)20-16-17-14(12(3)15(19)18-16)10-13-8-6-5-7-9-13/h5-9,11H,4,10H2,1-3H3,(H,17,18,19)/f/h18H
InChI_3D	1S/C16H20N2OS/c1-4-11(2)20-16-17-14(12(3)15(19)18-16)10-13-8-6-5-7-9-13/h5-9,11H,4,10H2,1-3H3,(H,17,18,19)/t11-/m1/s1
AuxInfo	1/1/N:12,13,11,15,1,2,3,4,5,14,16,7,6,8,9,10,17,18,19,20/E:(6,7)(8,9)/F:m/E:m/rA:40cCCCCCCCCCCCCCCCCNNOSHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;d7;s7;;s7;;;s6s8;s12;s13s15;s8d10;s9s10;d9;s10s16;s1;s2;s3;s4;s5;s11;s11;s11;s12;s12;s12;s13;s13;s13;s14;s14;s15;s15;s16;s18;/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;5.1224,3.1024,0;3.6149,.5086,0;.8674,-1.4976,0;4.6199,2.2378,0;4.1174,1.3732,0;1.7348,0,0;.8674,1.5126,0;-.8675,1.5026,0;3.2529,1.8757,0;.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;4.6902,3.3536,0;5.5547,2.8511,0;5.3737,3.5347,0;4.0472,.2574,0;3.1827,.7599,0;3.3637,.0764,0;.3674,-1.4976,0;1.3674,-1.4976,0;4.1877,2.489,0;5.0522,1.9865,0;4.5497,1.122,0;.8674,2.0126,0;
Duplicates	CHEMBL109389_s0_t1
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109250-0000109499/CHEMBL109389_s0_t1.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109250-0000109499/CHEMBL109389_s0_t1.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109250-0000109499/CHEMBL109389_s0_t1.sdf