CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5188944 (2530957)

Formula C₂₀H₁₄ClN₃O₂S

MW 395.86

InChIKey RDEQWEAXBWERCM-WKAABZQDNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 41

Number_Heavy_Atoms 27

Number_Rings 4

Number_Bonds 44

Rotat_Bonds 6

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 5

HB_Donor 2

HB_Acceptor 4

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 4.78

logP 5.395

PSA 103.35

MR 108.613

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 14.17446

PM7_Total_Energy_ev -4237.7484

PM7_Electronic_Energy_ev -32888.36285

PM7_Dipole_Debye 5.08307

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.75

PM7_LUMO_Energy_ev -1.115

PM7_COSMO_Area_square_ang 368.46

PM7_COSMO_Volue_cubic_ang 442.6

PM7_Electron_Affinity_ev 1.115

PM7_Ionization_Energy_ev 8.75

PM7_Energy_Gap_ev 7.635

PM7_Global_Hardness_ev 3.8175

PM7_Global_Softness_ev 0.26195153896529144

PM7_Chemical_Potential_ev -4.9325

PM7_Electronigativity_ev 4.9325

PM7_Back_Donation_Energy_ev -0.954375

PM7_Electrophilicity_ev 3.1865823510150624

OPENEYE_Name 4-[[(2-chloro-5-phenyl-thieno[2,3-d]pyrimidin-4-yl)amino]methyl]benzoic acid

SMILES c1ccc(cc1)c2csc3c2c(nc(n3)Cl)NCc4ccc(cc4)C(=O)O

Canonical_SMILES Clc1nc(NCc2ccc(cc2)C(=O)O)c2c(n1)scc2c1ccccc1

InChI 1/C20H14ClN3O2S/c21-20-23-17(22-10-12-6-8-14(9-7-12)19(25)26)16-15(11-27-18(16)24-20)13-4-2-1-3-5-13/h1-9,11H,10H2,(H,25,26)(H,22,23,24)/f/h22,25H

InChI_3D 1S/C20H14ClN3O2S/c21-20-23-17(22-10-12-6-8-14(9-7-12)19(25)26)16-15(11-27-18(16)24-20)13-4-2-1-3-5-13/h1-9,11H,10H2,(H,25,26)(H,22,23,24)

AuxInfo 1/1/N:1,2,3,4,5,8,9,6,7,20,10,15,12,14,13,11,16,17,19,18,27,23,21,22,24,25,26/E:(2,3)(4,5)(6,7)(8,9)(25,26)/F:1,2,3,4,5,8,9,6,7,20,10,15,12,14,13,11,16,17,19,18,27,23,21,22,25,24,26/E:(2,3)(4,5)(6,7)(8,9)/rA:41nCCCCCCCCCCCCCCCCCCCCNNNOOSClHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;;d6;s7;;;d4s5;d10s11s12;s6d7;s8d9;d11;s11;;s14;s15;s16d18;d17s18;s16s20;d19;s19;s10s17;s18;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s20;s20;s23;s25;/rC:3.8557,-3.8889,0;2.8769,-3.6838,0;4.527,-3.1477,0;2.5663,-2.7278,0;4.2164,-2.1917,0;-1.7423,-4.0042,0;-2.6091,-2.5012,0;-.8715,-3.502,0;-1.7383,-1.999,0;3.2858,.5023,0;1.736,-.0012,0;3.2345,-1.9769,0;2.6938,-.3125,0;-2.6067,-3.5012,0;-.8651,-2.4969,0;.868,-.4978,0;1.736,1.0058,0;0,1.0058,0;-3.473,-4.0007,0;.0012,-1.9973,0;;.868,1.5138,0;.8675,-1.4978,0;-3.4735,-5.0007,0;-4.3387,-3.5003,0;2.6938,1.3169,0;-.8675,1.5032,0;4.0101,-4.3644,0;2.5428,-4.0558,0;5.0159,-3.2524,0;2.0769,-2.6252,0;4.5521,-1.8211,0;-1.7433,-4.5042,0;-3.0423,-2.2516,0;-.4394,-3.7535,0;-1.7395,-1.499,0;3.7858,.5023,0;.251,-2.4305,0;-.2486,-1.5642,0;1.3004,-1.748,0;-4.7719,-3.7501,0;

Duplicates CHEMBL5188944

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188750-0005188999/CHEMBL5188944.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188750-0005188999/CHEMBL5188944.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188750-0005188999/CHEMBL5188944.sdf

Formula	C₂₀H₁₄ClN₃O₂S
MW	395.86
InChIKey	RDEQWEAXBWERCM-WKAABZQDNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	41
Number_Heavy_Atoms	27
Number_Rings	4
Number_Bonds	44
Rotat_Bonds	6
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	5
HB_Donor	2
HB_Acceptor	4
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	4.78
logP	5.395
PSA	103.35
MR	108.613
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	14.17446
PM7_Total_Energy_ev	-4237.7484
PM7_Electronic_Energy_ev	-32888.36285
PM7_Dipole_Debye	5.08307
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.75
PM7_LUMO_Energy_ev	-1.115
PM7_COSMO_Area_square_ang	368.46
PM7_COSMO_Volue_cubic_ang	442.6
PM7_Electron_Affinity_ev	1.115
PM7_Ionization_Energy_ev	8.75
PM7_Energy_Gap_ev	7.635
PM7_Global_Hardness_ev	3.8175
PM7_Global_Softness_ev	0.26195153896529144
PM7_Chemical_Potential_ev	-4.9325
PM7_Electronigativity_ev	4.9325
PM7_Back_Donation_Energy_ev	-0.954375
PM7_Electrophilicity_ev	3.1865823510150624
OPENEYE_Name	4-[[(2-chloro-5-phenyl-thieno[2,3-d]pyrimidin-4-yl)amino]methyl]benzoic acid
SMILES	c1ccc(cc1)c2csc3c2c(nc(n3)Cl)NCc4ccc(cc4)C(=O)O
Canonical_SMILES	Clc1nc(NCc2ccc(cc2)C(=O)O)c2c(n1)scc2c1ccccc1
InChI	1/C20H14ClN3O2S/c21-20-23-17(22-10-12-6-8-14(9-7-12)19(25)26)16-15(11-27-18(16)24-20)13-4-2-1-3-5-13/h1-9,11H,10H2,(H,25,26)(H,22,23,24)/f/h22,25H
InChI_3D	1S/C20H14ClN3O2S/c21-20-23-17(22-10-12-6-8-14(9-7-12)19(25)26)16-15(11-27-18(16)24-20)13-4-2-1-3-5-13/h1-9,11H,10H2,(H,25,26)(H,22,23,24)
AuxInfo	1/1/N:1,2,3,4,5,8,9,6,7,20,10,15,12,14,13,11,16,17,19,18,27,23,21,22,24,25,26/E:(2,3)(4,5)(6,7)(8,9)(25,26)/F:1,2,3,4,5,8,9,6,7,20,10,15,12,14,13,11,16,17,19,18,27,23,21,22,25,24,26/E:(2,3)(4,5)(6,7)(8,9)/rA:41nCCCCCCCCCCCCCCCCCCCCNNNOOSClHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;;d6;s7;;;d4s5;d10s11s12;s6d7;s8d9;d11;s11;;s14;s15;s16d18;d17s18;s16s20;d19;s19;s10s17;s18;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s20;s20;s23;s25;/rC:3.8557,-3.8889,0;2.8769,-3.6838,0;4.527,-3.1477,0;2.5663,-2.7278,0;4.2164,-2.1917,0;-1.7423,-4.0042,0;-2.6091,-2.5012,0;-.8715,-3.502,0;-1.7383,-1.999,0;3.2858,.5023,0;1.736,-.0012,0;3.2345,-1.9769,0;2.6938,-.3125,0;-2.6067,-3.5012,0;-.8651,-2.4969,0;.868,-.4978,0;1.736,1.0058,0;0,1.0058,0;-3.473,-4.0007,0;.0012,-1.9973,0;;.868,1.5138,0;.8675,-1.4978,0;-3.4735,-5.0007,0;-4.3387,-3.5003,0;2.6938,1.3169,0;-.8675,1.5032,0;4.0101,-4.3644,0;2.5428,-4.0558,0;5.0159,-3.2524,0;2.0769,-2.6252,0;4.5521,-1.8211,0;-1.7433,-4.5042,0;-3.0423,-2.2516,0;-.4394,-3.7535,0;-1.7395,-1.499,0;3.7858,.5023,0;.251,-2.4305,0;-.2486,-1.5642,0;1.3004,-1.748,0;-4.7719,-3.7501,0;
Duplicates	CHEMBL5188944
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188750-0005188999/CHEMBL5188944.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188750-0005188999/CHEMBL5188944.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188750-0005188999/CHEMBL5188944.sdf