CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5192587 (2534989)

Formula C₁₉H₁₄N₂O₂S

MW 334.39

InChIKey SFEGOSJVKACODT-UYBDAZJANA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 38

Number_Heavy_Atoms 24

Number_Rings 4

Number_Bonds 41

Rotat_Bonds 2

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 4.02

logP 3.7159

PSA 83.1

MR 98.4447

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 1.70984

PM7_Total_Energy_ev -3662.27013

PM7_Electronic_Energy_ev -26985.95371

PM7_Dipole_Debye 3.32071

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.057

PM7_LUMO_Energy_ev -1.099

PM7_COSMO_Area_square_ang 332.82

PM7_COSMO_Volue_cubic_ang 376.76

PM7_Electron_Affinity_ev 1.099

PM7_Ionization_Energy_ev 9.057

PM7_Energy_Gap_ev 7.958

PM7_Global_Hardness_ev 3.979

PM7_Global_Softness_ev 0.25131942699170645

PM7_Chemical_Potential_ev -5.078

PM7_Electronigativity_ev 5.078

PM7_Back_Donation_Energy_ev -0.99475

PM7_Electrophilicity_ev 3.240271927620005

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

SMILES c1ccc(cc1)c2c(c3c(s2)[nH]c(=O)n(c3=O)c4ccccc4)C

Canonical_SMILES Cc1c(sc2c1c(=O)n(c(=O)[nH]2)c1ccccc1)c1ccccc1

InChI 1/C19H14N2O2S/c1-12-15-17(24-16(12)13-8-4-2-5-9-13)20-19(23)21(18(15)22)14-10-6-3-7-11-14/h2-11H,1H3,(H,20,23)/f/h20H

InChI_3D 1S/C19H14N2O2S/c1-12-15-17(24-16(12)13-8-4-2-5-9-13)20-19(23)21(18(15)22)14-10-6-3-7-11-14/h2-11H,1H3,(H,20,23)

AuxInfo 1/1/N:19,1,2,3,4,5,6,7,8,9,10,13,11,14,12,15,16,17,18,20,21,22,23,24/E:(4,5)(6,7)(8,9)(10,11)/F:m/E:m/rA:38nCCCCCCCCCCCCCCCCCCCNNOOSHHHHHHHHHHHHHH/rB:;d1;s1;d2;s2;s3;d4;s5;d6;d7s8;;s12;d9s10;s11d13;d12;s12;;s13;s16s18;s14s17s18;d17;d18;s15s16;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s19;s19;s19;s20;/rC:6.2962,.5025,0;-2.6049,-1.509,0;5.7988,-.3651,0;5.7986,1.3699,0;-2.6093,-.5089,0;-1.7396,-2.0102,0;4.7936,-.3651,0;4.7934,1.3699,0;-1.7395,-.0051,0;-.8698,-1.5064,0;4.2858,.5024,0;1.736,-.0012,0;2.6938,-.3125,0;-.8653,-.5013,0;3.2858,.5023,0;1.736,1.0058,0;.868,-.4978,0;0,1.0058,0;3.0028,-1.2636,0;.868,1.5138,0;;.8675,-1.4978,0;-.8675,1.5032,0;2.6938,1.3169,0;6.7962,.5025,0;-3.0376,-1.7596,0;6.0494,-.7977,0;6.0493,1.8026,0;-3.043,-.2602,0;-1.7396,-2.5102,0;4.5449,-.7989,0;4.5447,1.8036,0;-1.7416,.4949,0;-.4371,-1.757,0;3.4783,-1.1091,0;2.5272,-1.4181,0;3.1573,-1.7391,0;.868,2.0138,0;

Duplicates CHEMBL5192587

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192500-0005192749/CHEMBL5192587.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192500-0005192749/CHEMBL5192587.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192500-0005192749/CHEMBL5192587.sdf

Formula	C₁₉H₁₄N₂O₂S
MW	334.39
InChIKey	SFEGOSJVKACODT-UYBDAZJANA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	38
Number_Heavy_Atoms	24
Number_Rings	4
Number_Bonds	41
Rotat_Bonds	2
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	4.02
logP	3.7159
PSA	83.1
MR	98.4447
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	1.70984
PM7_Total_Energy_ev	-3662.27013
PM7_Electronic_Energy_ev	-26985.95371
PM7_Dipole_Debye	3.32071
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.057
PM7_LUMO_Energy_ev	-1.099
PM7_COSMO_Area_square_ang	332.82
PM7_COSMO_Volue_cubic_ang	376.76
PM7_Electron_Affinity_ev	1.099
PM7_Ionization_Energy_ev	9.057
PM7_Energy_Gap_ev	7.958
PM7_Global_Hardness_ev	3.979
PM7_Global_Softness_ev	0.25131942699170645
PM7_Chemical_Potential_ev	-5.078
PM7_Electronigativity_ev	5.078
PM7_Back_Donation_Energy_ev	-0.99475
PM7_Electrophilicity_ev	3.240271927620005
OPENEYE_Name	5-methyl-3,6-diphenyl-1~{H}-thieno[2,3-d]pyrimidine-2,4-dione
SMILES	c1ccc(cc1)c2c(c3c(s2)[nH]c(=O)n(c3=O)c4ccccc4)C
Canonical_SMILES	Cc1c(sc2c1c(=O)n(c(=O)[nH]2)c1ccccc1)c1ccccc1
InChI	1/C19H14N2O2S/c1-12-15-17(24-16(12)13-8-4-2-5-9-13)20-19(23)21(18(15)22)14-10-6-3-7-11-14/h2-11H,1H3,(H,20,23)/f/h20H
InChI_3D	1S/C19H14N2O2S/c1-12-15-17(24-16(12)13-8-4-2-5-9-13)20-19(23)21(18(15)22)14-10-6-3-7-11-14/h2-11H,1H3,(H,20,23)
AuxInfo	1/1/N:19,1,2,3,4,5,6,7,8,9,10,13,11,14,12,15,16,17,18,20,21,22,23,24/E:(4,5)(6,7)(8,9)(10,11)/F:m/E:m/rA:38nCCCCCCCCCCCCCCCCCCCNNOOSHHHHHHHHHHHHHH/rB:;d1;s1;d2;s2;s3;d4;s5;d6;d7s8;;s12;d9s10;s11d13;d12;s12;;s13;s16s18;s14s17s18;d17;d18;s15s16;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s19;s19;s19;s20;/rC:6.2962,.5025,0;-2.6049,-1.509,0;5.7988,-.3651,0;5.7986,1.3699,0;-2.6093,-.5089,0;-1.7396,-2.0102,0;4.7936,-.3651,0;4.7934,1.3699,0;-1.7395,-.0051,0;-.8698,-1.5064,0;4.2858,.5024,0;1.736,-.0012,0;2.6938,-.3125,0;-.8653,-.5013,0;3.2858,.5023,0;1.736,1.0058,0;.868,-.4978,0;0,1.0058,0;3.0028,-1.2636,0;.868,1.5138,0;;.8675,-1.4978,0;-.8675,1.5032,0;2.6938,1.3169,0;6.7962,.5025,0;-3.0376,-1.7596,0;6.0494,-.7977,0;6.0493,1.8026,0;-3.043,-.2602,0;-1.7396,-2.5102,0;4.5449,-.7989,0;4.5447,1.8036,0;-1.7416,.4949,0;-.4371,-1.757,0;3.4783,-1.1091,0;2.5272,-1.4181,0;3.1573,-1.7391,0;.868,2.0138,0;
Duplicates	CHEMBL5192587
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192500-0005192749/CHEMBL5192587.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192500-0005192749/CHEMBL5192587.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192500-0005192749/CHEMBL5192587.sdf