CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL110857_t1 (11757)

Formula C₁₅H₁₈N₂OS

MW 274.38

InChIKey OZNUCQQXWHLWIE-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 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 3.49

logP 3.1696

PSA 71.05

MR 80.6117

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -12.59188

PM7_Total_Energy_ev -2930.33312

PM7_Electronic_Energy_ev -20985.78212

PM7_Dipole_Debye 3.85415

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.011

PM7_LUMO_Energy_ev -0.881

PM7_COSMO_Area_square_ang 297.39

PM7_COSMO_Volue_cubic_ang 342.05

PM7_Electron_Affinity_ev 0.881

PM7_Ionization_Energy_ev 9.011

PM7_Energy_Gap_ev 8.13

PM7_Global_Hardness_ev 4.065

PM7_Global_Softness_ev 0.24600246002460024

PM7_Chemical_Potential_ev -4.946

PM7_Electronigativity_ev 4.946

PM7_Back_Donation_Energy_ev -1.01625

PM7_Electrophilicity_ev 3.008968757687577

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

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

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

InChI 1/C15H18N2OS/c1-10(2)19-15-16-13(11(3)14(18)17-15)9-12-7-5-4-6-8-12/h4-8,10H,9H2,1-3H3,(H,16,17,18)/f/h17H

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

AuxInfo 1/1/N:12,13,11,1,2,3,4,5,14,15,7,6,8,9,10,16,17,18,19/E:(1,2)(5,6)(7,8)/F:m/E:m/rA:37nCCCCCCCCCCCCCCCNNOSHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;d7;s7;;s7;;;s6s8;s12s13;s8d10;s9s10;d9;s10s15;s1;s2;s3;s4;s5;s11;s11;s11;s12;s12;s12;s13;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;-.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;.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;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 CHEMBL110857_t1

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110750-0000110999/CHEMBL110857_t1.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110750-0000110999/CHEMBL110857_t1.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110750-0000110999/CHEMBL110857_t1.sdf

Formula	C₁₅H₁₈N₂OS
MW	274.38
InChIKey	OZNUCQQXWHLWIE-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	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	3.49
logP	3.1696
PSA	71.05
MR	80.6117
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-12.59188
PM7_Total_Energy_ev	-2930.33312
PM7_Electronic_Energy_ev	-20985.78212
PM7_Dipole_Debye	3.85415
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.011
PM7_LUMO_Energy_ev	-0.881
PM7_COSMO_Area_square_ang	297.39
PM7_COSMO_Volue_cubic_ang	342.05
PM7_Electron_Affinity_ev	0.881
PM7_Ionization_Energy_ev	9.011
PM7_Energy_Gap_ev	8.13
PM7_Global_Hardness_ev	4.065
PM7_Global_Softness_ev	0.24600246002460024
PM7_Chemical_Potential_ev	-4.946
PM7_Electronigativity_ev	4.946
PM7_Back_Donation_Energy_ev	-1.01625
PM7_Electrophilicity_ev	3.008968757687577
OPENEYE_Name	4-benzyl-2-isopropylsulfanyl-5-methyl-1~{H}-pyrimidin-6-one
SMILES	c1ccc(cc1)Cc2c(c(=O)[nH]c(n2)SC(C)C)C
Canonical_SMILES	CC(Sc1nc(Cc2ccccc2)c(c(=O)[nH]1)C)C
InChI	1/C15H18N2OS/c1-10(2)19-15-16-13(11(3)14(18)17-15)9-12-7-5-4-6-8-12/h4-8,10H,9H2,1-3H3,(H,16,17,18)/f/h17H
InChI_3D	1S/C15H18N2OS/c1-10(2)19-15-16-13(11(3)14(18)17-15)9-12-7-5-4-6-8-12/h4-8,10H,9H2,1-3H3,(H,16,17,18)
AuxInfo	1/1/N:12,13,11,1,2,3,4,5,14,15,7,6,8,9,10,16,17,18,19/E:(1,2)(5,6)(7,8)/F:m/E:m/rA:37nCCCCCCCCCCCCCCCNNOSHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;d7;s7;;s7;;;s6s8;s12s13;s8d10;s9s10;d9;s10s15;s1;s2;s3;s4;s5;s11;s11;s11;s12;s12;s12;s13;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;-.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;.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;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	CHEMBL110857_t1
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110750-0000110999/CHEMBL110857_t1.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110750-0000110999/CHEMBL110857_t1.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110750-0000110999/CHEMBL110857_t1.sdf