CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5190453 (2532676)

Formula C₂₀H₁₆ClN₃OS

MW 381.88

InChIKey KTSWJEQVEJFPOY-QWOVJGMINA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 42

Number_Heavy_Atoms 26

Number_Rings 4

Number_Bonds 45

Rotat_Bonds 6

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 4

HB_Donor 2

HB_Acceptor 3

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 4.98

logP 5.4449

PSA 86.28

MR 108.484

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 47.69666

PM7_Total_Energy_ev -3969.35857

PM7_Electronic_Energy_ev -32279.8398

PM7_Dipole_Debye 6.80873

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.653

PM7_LUMO_Energy_ev -0.903

PM7_COSMO_Area_square_ang 350.6

PM7_COSMO_Volue_cubic_ang 438.89

PM7_Electron_Affinity_ev 0.903

PM7_Ionization_Energy_ev 8.653

PM7_Energy_Gap_ev 7.75

PM7_Global_Hardness_ev 3.875

PM7_Global_Softness_ev 0.25806451612903225

PM7_Chemical_Potential_ev -4.778

PM7_Electronigativity_ev 4.778

PM7_Back_Donation_Energy_ev -0.96875

PM7_Electrophilicity_ev 2.945714064516129

OPENEYE_Name 4-[2-[(2-chloro-5-phenyl-thieno[2,3-d]pyrimidin-4-yl)amino]ethyl]phenol

SMILES c1ccc(cc1)c2csc3c2c(nc(n3)Cl)NCCc4ccc(cc4)O

Canonical_SMILES Oc1ccc(cc1)CCNc1nc(Cl)nc2c1c(cs2)c1ccccc1

InChI 1/C20H16ClN3OS/c21-20-23-18(22-11-10-13-6-8-15(25)9-7-13)17-16(12-26-19(17)24-20)14-4-2-1-3-5-14/h1-9,12,25H,10-11H2,(H,22,23,24)/f/h22H

InChI_3D 1S/C20H16ClN3OS/c21-20-23-18(22-11-10-13-6-8-15(25)9-7-13)17-16(12-26-19(17)24-20)14-4-2-1-3-5-14/h1-9,12,25H,10-11H2,(H,22,23,24)

AuxInfo 1/1/N:1,2,3,4,5,6,7,8,9,19,20,10,14,12,15,13,11,16,17,18,26,23,21,22,24,25/E:(2,3)(4,5)(6,7)(8,9)/F:m/E:m/rA:42nCCCCCCCCCCCCCCCCCCCCNNNOSClHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;;d6;s7;;;d4s5;d10s11s12;s6d7;s8d9;d11;s11;;s14;s19;s16d18;d17s18;s16s20;s15;s10s17;s18;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s19;s19;s20;s20;s23;s24;/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;-2.5957,-2.4935,0;-1.729,-3.9965,0;-3.4665,-2.9956,0;-2.5998,-4.4986,0;3.2858,.5023,0;1.736,-.0012,0;3.2345,-1.9769,0;2.6938,-.3125,0;-1.7314,-2.9964,0;-3.473,-4.0007,0;.868,-.4978,0;1.736,1.0058,0;0,1.0058,0;-.8651,-2.4969,0;.0012,-1.9973,0;;.868,1.5138,0;.8675,-1.4978,0;-4.3392,-4.5003,0;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;-2.5947,-1.9935,0;-1.2958,-4.2461,0;-3.8986,-2.7441,0;-2.5986,-4.9986,0;3.7858,.5023,0;-.6153,-2.93,0;-1.1149,-2.0638,0;.251,-2.4305,0;-.2486,-1.5642,0;1.3004,-1.748,0;-4.7721,-4.2501,0;

Duplicates CHEMBL5190453

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190250-0005190499/CHEMBL5190453.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190250-0005190499/CHEMBL5190453.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190250-0005190499/CHEMBL5190453.sdf

Formula	C₂₀H₁₆ClN₃OS
MW	381.88
InChIKey	KTSWJEQVEJFPOY-QWOVJGMINA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	42
Number_Heavy_Atoms	26
Number_Rings	4
Number_Bonds	45
Rotat_Bonds	6
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	4
HB_Donor	2
HB_Acceptor	3
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	4.98
logP	5.4449
PSA	86.28
MR	108.484
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	47.69666
PM7_Total_Energy_ev	-3969.35857
PM7_Electronic_Energy_ev	-32279.8398
PM7_Dipole_Debye	6.80873
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.653
PM7_LUMO_Energy_ev	-0.903
PM7_COSMO_Area_square_ang	350.6
PM7_COSMO_Volue_cubic_ang	438.89
PM7_Electron_Affinity_ev	0.903
PM7_Ionization_Energy_ev	8.653
PM7_Energy_Gap_ev	7.75
PM7_Global_Hardness_ev	3.875
PM7_Global_Softness_ev	0.25806451612903225
PM7_Chemical_Potential_ev	-4.778
PM7_Electronigativity_ev	4.778
PM7_Back_Donation_Energy_ev	-0.96875
PM7_Electrophilicity_ev	2.945714064516129
OPENEYE_Name	4-[2-[(2-chloro-5-phenyl-thieno[2,3-d]pyrimidin-4-yl)amino]ethyl]phenol
SMILES	c1ccc(cc1)c2csc3c2c(nc(n3)Cl)NCCc4ccc(cc4)O
Canonical_SMILES	Oc1ccc(cc1)CCNc1nc(Cl)nc2c1c(cs2)c1ccccc1
InChI	1/C20H16ClN3OS/c21-20-23-18(22-11-10-13-6-8-15(25)9-7-13)17-16(12-26-19(17)24-20)14-4-2-1-3-5-14/h1-9,12,25H,10-11H2,(H,22,23,24)/f/h22H
InChI_3D	1S/C20H16ClN3OS/c21-20-23-18(22-11-10-13-6-8-15(25)9-7-13)17-16(12-26-19(17)24-20)14-4-2-1-3-5-14/h1-9,12,25H,10-11H2,(H,22,23,24)
AuxInfo	1/1/N:1,2,3,4,5,6,7,8,9,19,20,10,14,12,15,13,11,16,17,18,26,23,21,22,24,25/E:(2,3)(4,5)(6,7)(8,9)/F:m/E:m/rA:42nCCCCCCCCCCCCCCCCCCCCNNNOSClHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;;d6;s7;;;d4s5;d10s11s12;s6d7;s8d9;d11;s11;;s14;s19;s16d18;d17s18;s16s20;s15;s10s17;s18;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s19;s19;s20;s20;s23;s24;/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;-2.5957,-2.4935,0;-1.729,-3.9965,0;-3.4665,-2.9956,0;-2.5998,-4.4986,0;3.2858,.5023,0;1.736,-.0012,0;3.2345,-1.9769,0;2.6938,-.3125,0;-1.7314,-2.9964,0;-3.473,-4.0007,0;.868,-.4978,0;1.736,1.0058,0;0,1.0058,0;-.8651,-2.4969,0;.0012,-1.9973,0;;.868,1.5138,0;.8675,-1.4978,0;-4.3392,-4.5003,0;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;-2.5947,-1.9935,0;-1.2958,-4.2461,0;-3.8986,-2.7441,0;-2.5986,-4.9986,0;3.7858,.5023,0;-.6153,-2.93,0;-1.1149,-2.0638,0;.251,-2.4305,0;-.2486,-1.5642,0;1.3004,-1.748,0;-4.7721,-4.2501,0;
Duplicates	CHEMBL5190453
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190250-0005190499/CHEMBL5190453.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190250-0005190499/CHEMBL5190453.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190250-0005190499/CHEMBL5190453.sdf