CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5190362 (2532569)

Formula C₂₀H₁₆N₂O₂S

MW 348.42

InChIKey ZWTSGYSWKMSJQZ-PKSOQXRJNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 41

Number_Heavy_Atoms 25

Number_Rings 4

Number_Bonds 44

Rotat_Bonds 3

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 4

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 4.08

logP 3.775

PSA 83.1

MR 102.857

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -8.58013

PM7_Total_Energy_ev -3812.44177

PM7_Electronic_Energy_ev -29160.39626

PM7_Dipole_Debye 3.33041

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.042

PM7_LUMO_Energy_ev -1.029

PM7_COSMO_Area_square_ang 349.42

PM7_COSMO_Volue_cubic_ang 401.52

PM7_Electron_Affinity_ev 1.029

PM7_Ionization_Energy_ev 9.042

PM7_Energy_Gap_ev 8.013

PM7_Global_Hardness_ev 4.0065

PM7_Global_Softness_ev 0.2495944090852365

PM7_Chemical_Potential_ev -5.0355

PM7_Electronigativity_ev 5.0355

PM7_Back_Donation_Energy_ev -1.001625

PM7_Electrophilicity_ev 3.1643903968551106

OPENEYE_Name 3-benzyl-5-methyl-6-phenyl-1~{H}-thieno[2,3-d]pyrimidine-2,4-dione

SMILES c1ccc(cc1)c2c(c3c(s2)[nH]c(=O)n(c3=O)Cc4ccccc4)C

Canonical_SMILES O=c1[nH]c2sc(c(c2c(=O)n1Cc1ccccc1)C)c1ccccc1

InChI 1/C20H16N2O2S/c1-13-16-18(25-17(13)15-10-6-3-7-11-15)21-20(24)22(19(16)23)12-14-8-4-2-5-9-14/h2-11H,12H2,1H3,(H,21,24)/f/h21H

InChI_3D 1S/C20H16N2O2S/c1-13-16-18(25-17(13)15-10-6-3-7-11-15)21-20(24)22(19(16)23)12-14-8-4-2-5-9-14/h2-11H,12H2,1H3,(H,21,24)

AuxInfo 1/1/N:19,2,1,5,6,3,4,9,10,7,8,20,14,13,11,12,15,16,17,18,21,22,23,24,25/E:(4,5)(6,7)(8,9)(10,11)/F:m/E:m/rA:41nCCCCCCCCCCCCCCCCCCCCNNOOSHHHHHHHHHHHHHHHH/rB:;d1;s1;d2;s2;s3;d4;s5;d6;d7s8;;d9s10;s12;s11d14;d12;s12;;s14;s13;s16s18;s17s18s20;d17;d18;s15s16;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s19;s19;s19;s20;s20;s21;/rC:6.2962,.5025,0;-3.4702,-2.0102,0;5.7988,-.3651,0;5.7986,1.3699,0;-3.4746,-1.0102,0;-2.6049,-2.5115,0;4.7936,-.3651,0;4.7934,1.3699,0;-2.6048,-.5063,0;-1.7351,-2.0076,0;4.2858,.5024,0;1.736,-.0012,0;-1.7306,-1.0025,0;2.6938,-.3125,0;3.2858,.5023,0;1.736,1.0058,0;.868,-.4978,0;0,1.0058,0;3.0028,-1.2636,0;-.8653,-.5013,0;.868,1.5138,0;;.8675,-1.4978,0;-.8675,1.5032,0;2.6938,1.3169,0;6.7962,.5025,0;-3.9029,-2.2608,0;6.0494,-.7977,0;6.0493,1.8026,0;-3.9083,-.7615,0;-2.6049,-3.0115,0;4.5449,-.7989,0;4.5447,1.8036,0;-2.607,-.0063,0;-1.3024,-2.2583,0;3.4783,-1.1091,0;2.5272,-1.4181,0;3.1573,-1.7391,0;-1.1159,-.0686,0;-.6147,-.9339,0;.868,2.0138,0;

Duplicates CHEMBL5190362

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190250-0005190499/CHEMBL5190362.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190250-0005190499/CHEMBL5190362.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190250-0005190499/CHEMBL5190362.sdf

Formula	C₂₀H₁₆N₂O₂S
MW	348.42
InChIKey	ZWTSGYSWKMSJQZ-PKSOQXRJNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	41
Number_Heavy_Atoms	25
Number_Rings	4
Number_Bonds	44
Rotat_Bonds	3
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	4
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	4.08
logP	3.775
PSA	83.1
MR	102.857
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-8.58013
PM7_Total_Energy_ev	-3812.44177
PM7_Electronic_Energy_ev	-29160.39626
PM7_Dipole_Debye	3.33041
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.042
PM7_LUMO_Energy_ev	-1.029
PM7_COSMO_Area_square_ang	349.42
PM7_COSMO_Volue_cubic_ang	401.52
PM7_Electron_Affinity_ev	1.029
PM7_Ionization_Energy_ev	9.042
PM7_Energy_Gap_ev	8.013
PM7_Global_Hardness_ev	4.0065
PM7_Global_Softness_ev	0.2495944090852365
PM7_Chemical_Potential_ev	-5.0355
PM7_Electronigativity_ev	5.0355
PM7_Back_Donation_Energy_ev	-1.001625
PM7_Electrophilicity_ev	3.1643903968551106
OPENEYE_Name	3-benzyl-5-methyl-6-phenyl-1~{H}-thieno[2,3-d]pyrimidine-2,4-dione
SMILES	c1ccc(cc1)c2c(c3c(s2)[nH]c(=O)n(c3=O)Cc4ccccc4)C
Canonical_SMILES	O=c1[nH]c2sc(c(c2c(=O)n1Cc1ccccc1)C)c1ccccc1
InChI	1/C20H16N2O2S/c1-13-16-18(25-17(13)15-10-6-3-7-11-15)21-20(24)22(19(16)23)12-14-8-4-2-5-9-14/h2-11H,12H2,1H3,(H,21,24)/f/h21H
InChI_3D	1S/C20H16N2O2S/c1-13-16-18(25-17(13)15-10-6-3-7-11-15)21-20(24)22(19(16)23)12-14-8-4-2-5-9-14/h2-11H,12H2,1H3,(H,21,24)
AuxInfo	1/1/N:19,2,1,5,6,3,4,9,10,7,8,20,14,13,11,12,15,16,17,18,21,22,23,24,25/E:(4,5)(6,7)(8,9)(10,11)/F:m/E:m/rA:41nCCCCCCCCCCCCCCCCCCCCNNOOSHHHHHHHHHHHHHHHH/rB:;d1;s1;d2;s2;s3;d4;s5;d6;d7s8;;d9s10;s12;s11d14;d12;s12;;s14;s13;s16s18;s17s18s20;d17;d18;s15s16;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s19;s19;s19;s20;s20;s21;/rC:6.2962,.5025,0;-3.4702,-2.0102,0;5.7988,-.3651,0;5.7986,1.3699,0;-3.4746,-1.0102,0;-2.6049,-2.5115,0;4.7936,-.3651,0;4.7934,1.3699,0;-2.6048,-.5063,0;-1.7351,-2.0076,0;4.2858,.5024,0;1.736,-.0012,0;-1.7306,-1.0025,0;2.6938,-.3125,0;3.2858,.5023,0;1.736,1.0058,0;.868,-.4978,0;0,1.0058,0;3.0028,-1.2636,0;-.8653,-.5013,0;.868,1.5138,0;;.8675,-1.4978,0;-.8675,1.5032,0;2.6938,1.3169,0;6.7962,.5025,0;-3.9029,-2.2608,0;6.0494,-.7977,0;6.0493,1.8026,0;-3.9083,-.7615,0;-2.6049,-3.0115,0;4.5449,-.7989,0;4.5447,1.8036,0;-2.607,-.0063,0;-1.3024,-2.2583,0;3.4783,-1.1091,0;2.5272,-1.4181,0;3.1573,-1.7391,0;-1.1159,-.0686,0;-.6147,-.9339,0;.868,2.0138,0;
Duplicates	CHEMBL5190362
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190250-0005190499/CHEMBL5190362.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190250-0005190499/CHEMBL5190362.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190250-0005190499/CHEMBL5190362.sdf