CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5198056 (2540963)

Formula C₂₀H₁₄Cl₂N₂O₂S

MW 417.31

InChIKey SIVLIQABCCLJBL-MPIMZMORNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 41

Number_Heavy_Atoms 27

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 1

XLogP3 0

XLogP 5.31

logP 5.0818

PSA 83.1

MR 112.877

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -27.04501

PM7_Total_Energy_ev -4319.50076

PM7_Electronic_Energy_ev -33351.1088

PM7_Dipole_Debye 2.42734

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.26

PM7_LUMO_Energy_ev -1.175

PM7_COSMO_Area_square_ang 380.59

PM7_COSMO_Volue_cubic_ang 446.99

PM7_Electron_Affinity_ev 1.175

PM7_Ionization_Energy_ev 9.26

PM7_Energy_Gap_ev 8.085

PM7_Global_Hardness_ev 4.0425

PM7_Global_Softness_ev 0.24737167594310452

PM7_Chemical_Potential_ev -5.2175

PM7_Electronigativity_ev 5.2175

PM7_Back_Donation_Energy_ev -1.010625

PM7_Electrophilicity_ev 3.3670137600494745

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

SMILES c1ccc(cc1)Cn2c(=O)c3c(c(sc3[nH]c2=O)c4ccc(cc4Cl)Cl)C

Canonical_SMILES Clc1ccc(c(c1)Cl)c1sc2c(c1C)c(=O)n(c(=O)[nH]2)Cc1ccccc1

InChI 1/C20H14Cl2N2O2S/c1-11-16-18(27-17(11)14-8-7-13(21)9-15(14)22)23-20(26)24(19(16)25)10-12-5-3-2-4-6-12/h2-9H,10H2,1H3,(H,23,26)/f/h23H

InChI_3D 1S/C20H14Cl2N2O2S/c1-11-16-18(27-17(11)14-8-7-13(21)9-15(14)22)23-20(26)24(19(16)25)10-12-5-3-2-4-6-12/h2-9H,10H2,1H3,(H,23,26)

AuxInfo 1/1/N:19,1,2,3,5,6,7,4,8,20,12,11,13,9,14,10,15,16,17,18,26,27,21,22,23,24,25/E:(3,4)(5,6)/F:m/E:m/rA:41nCCCCCCCCCCCCCCCCCCCCNNOOSClClHHHHHHHHHHHHHH/rB:d1;s1;;s2;d3;d4;;s4;;d5s6;s10;s7d8;s8d9;s9d12;d10;s10;;s12;s11;s16s18;s17s18s20;d17;d18;s15s16;s13;s14;s1;s2;s3;s4;s5;s6;s7;s8;s19;s19;s19;s20;s20;s21;/rC:-3.4702,-2.0102,0;-3.4746,-1.0102,0;-2.6049,-2.5115,0;4.7859,-.3696,0;-2.6048,-.5063,0;-1.7351,-2.0076,0;5.7859,-.3696,0;5.7909,1.3655,0;4.2858,.5024,0;1.736,-.0012,0;-1.7306,-1.0025,0;2.6938,-.3125,0;6.2909,.4935,0;4.7858,1.3743,0;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;7.2909,.4892,0;4.2883,2.2418,0;-3.9029,-2.2608,0;-3.9083,-.7615,0;-2.6049,-3.0115,0;4.5353,-.8023,0;-2.607,-.0063,0;-1.3024,-2.2583,0;6.0347,-.8033,0;6.0434,1.7971,0;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 CHEMBL5198056

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198000-0005198249/CHEMBL5198056.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198000-0005198249/CHEMBL5198056.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198000-0005198249/CHEMBL5198056.sdf

Formula	C₂₀H₁₄Cl₂N₂O₂S
MW	417.31
InChIKey	SIVLIQABCCLJBL-MPIMZMORNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	41
Number_Heavy_Atoms	27
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	1
XLogP3	0
XLogP	5.31
logP	5.0818
PSA	83.1
MR	112.877
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-27.04501
PM7_Total_Energy_ev	-4319.50076
PM7_Electronic_Energy_ev	-33351.1088
PM7_Dipole_Debye	2.42734
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.26
PM7_LUMO_Energy_ev	-1.175
PM7_COSMO_Area_square_ang	380.59
PM7_COSMO_Volue_cubic_ang	446.99
PM7_Electron_Affinity_ev	1.175
PM7_Ionization_Energy_ev	9.26
PM7_Energy_Gap_ev	8.085
PM7_Global_Hardness_ev	4.0425
PM7_Global_Softness_ev	0.24737167594310452
PM7_Chemical_Potential_ev	-5.2175
PM7_Electronigativity_ev	5.2175
PM7_Back_Donation_Energy_ev	-1.010625
PM7_Electrophilicity_ev	3.3670137600494745
OPENEYE_Name	3-benzyl-6-(2,4-dichlorophenyl)-5-methyl-1~{H}-thieno[2,3-d]pyrimidine-2,4-dione
SMILES	c1ccc(cc1)Cn2c(=O)c3c(c(sc3[nH]c2=O)c4ccc(cc4Cl)Cl)C
Canonical_SMILES	Clc1ccc(c(c1)Cl)c1sc2c(c1C)c(=O)n(c(=O)[nH]2)Cc1ccccc1
InChI	1/C20H14Cl2N2O2S/c1-11-16-18(27-17(11)14-8-7-13(21)9-15(14)22)23-20(26)24(19(16)25)10-12-5-3-2-4-6-12/h2-9H,10H2,1H3,(H,23,26)/f/h23H
InChI_3D	1S/C20H14Cl2N2O2S/c1-11-16-18(27-17(11)14-8-7-13(21)9-15(14)22)23-20(26)24(19(16)25)10-12-5-3-2-4-6-12/h2-9H,10H2,1H3,(H,23,26)
AuxInfo	1/1/N:19,1,2,3,5,6,7,4,8,20,12,11,13,9,14,10,15,16,17,18,26,27,21,22,23,24,25/E:(3,4)(5,6)/F:m/E:m/rA:41nCCCCCCCCCCCCCCCCCCCCNNOOSClClHHHHHHHHHHHHHH/rB:d1;s1;;s2;d3;d4;;s4;;d5s6;s10;s7d8;s8d9;s9d12;d10;s10;;s12;s11;s16s18;s17s18s20;d17;d18;s15s16;s13;s14;s1;s2;s3;s4;s5;s6;s7;s8;s19;s19;s19;s20;s20;s21;/rC:-3.4702,-2.0102,0;-3.4746,-1.0102,0;-2.6049,-2.5115,0;4.7859,-.3696,0;-2.6048,-.5063,0;-1.7351,-2.0076,0;5.7859,-.3696,0;5.7909,1.3655,0;4.2858,.5024,0;1.736,-.0012,0;-1.7306,-1.0025,0;2.6938,-.3125,0;6.2909,.4935,0;4.7858,1.3743,0;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;7.2909,.4892,0;4.2883,2.2418,0;-3.9029,-2.2608,0;-3.9083,-.7615,0;-2.6049,-3.0115,0;4.5353,-.8023,0;-2.607,-.0063,0;-1.3024,-2.2583,0;6.0347,-.8033,0;6.0434,1.7971,0;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	CHEMBL5198056
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198000-0005198249/CHEMBL5198056.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198000-0005198249/CHEMBL5198056.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198000-0005198249/CHEMBL5198056.sdf