CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5187944 (2529882)

Formula C₂₀H₁₆ClN₃O₂S

MW 397.88

InChIKey WKEBZLVNTHVLOX-QWOVJGMINA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 43

Number_Heavy_Atoms 27

Number_Rings 4

Number_Bonds 46

Rotat_Bonds 6

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 5

HB_Donor 2

HB_Acceptor 3

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 5

Lipinski_Violations 1

XLogP3 0

XLogP 5.12

logP 5.411

PSA 95.51

MR 110.169

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 25.02863

PM7_Total_Energy_ev -4263.9008

PM7_Electronic_Energy_ev -34048.15879

PM7_Dipole_Debye 5.80726

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.426

PM7_LUMO_Energy_ev -0.782

PM7_COSMO_Area_square_ang 372.25

PM7_COSMO_Volue_cubic_ang 445.91

PM7_Electron_Affinity_ev 0.782

PM7_Ionization_Energy_ev 8.426

PM7_Energy_Gap_ev 7.644

PM7_Global_Hardness_ev 3.822

PM7_Global_Softness_ev 0.2616431187859759

PM7_Chemical_Potential_ev -4.604

PM7_Electronigativity_ev 4.604

PM7_Back_Donation_Energy_ev -0.9555

PM7_Electrophilicity_ev 2.7730005232862376

OPENEYE_Name 4-[[(2-chloro-6-methoxy-5-phenyl-thieno[2,3-d]pyrimidin-4-yl)amino]methyl]phenol

SMILES c1ccc(cc1)c2c3c(nc(nc3sc2OC)Cl)NCc4ccc(cc4)O

Canonical_SMILES COc1sc2c(c1c1ccccc1)c(NCc1ccc(cc1)O)nc(n2)Cl

InChI 1/C20H16ClN3O2S/c1-26-19-15(13-5-3-2-4-6-13)16-17(23-20(21)24-18(16)27-19)22-11-12-7-9-14(25)10-8-12/h2-10,25H,11H2,1H3,(H,22,23,24)/f/h22H

InChI_3D 1S/C20H16ClN3O2S/c1-26-19-15(13-5-3-2-4-6-13)16-17(23-20(21)24-18(16)27-19)22-11-12-7-9-14(25)10-8-12/h2-10,25H,11H2,1H3,(H,22,23,24)

AuxInfo 1/1/N:19,1,2,3,4,5,6,7,8,9,20,13,11,14,12,10,15,16,17,18,27,23,21,22,24,25,26/E:(3,4)(5,6)(7,8)(9,10)/F:m/E:m/rA:43nCCCCCCCCCCCCCCCCCCCCNNNOOSClHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;;d6;s7;;d4s5;s10s11;s6d7;s8d9;d10;s10;d12;;;s13;s15d18;d16s18;s15s20;s14;s17s19;s16s17;s18;s1;s2;s3;s4;s5;s6;s7;s8;s9;s19;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;-1.7294,-1.9939,0;-.8627,-3.4969,0;-2.6002,-2.4961,0;-1.7335,-3.9991,0;1.736,-.0012,0;3.2345,-1.9769,0;2.6938,-.3125,0;-.8651,-2.4969,0;-2.6067,-3.5012,0;.868,-.4978,0;1.736,1.0058,0;3.2858,.5023,0;0,1.0058,0;4.7857,1.3684,0;.0012,-1.9973,0;;.868,1.5138,0;.8675,-1.4978,0;-3.473,-4.0007,0;4.2858,.5024,0;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;-1.7284,-1.4939,0;-.4295,-3.7465,0;-3.0324,-2.2446,0;-1.7323,-4.4991,0;5.2188,1.1184,0;4.3527,1.6184,0;5.0357,1.8014,0;.251,-2.4305,0;-.2486,-1.5642,0;1.3004,-1.748,0;-3.9058,-3.7505,0;

Duplicates CHEMBL5187944

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187750-0005187999/CHEMBL5187944.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187750-0005187999/CHEMBL5187944.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187750-0005187999/CHEMBL5187944.sdf

Formula	C₂₀H₁₆ClN₃O₂S
MW	397.88
InChIKey	WKEBZLVNTHVLOX-QWOVJGMINA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	43
Number_Heavy_Atoms	27
Number_Rings	4
Number_Bonds	46
Rotat_Bonds	6
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	5
HB_Donor	2
HB_Acceptor	3
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	5
Lipinski_Violations	1
XLogP3	0
XLogP	5.12
logP	5.411
PSA	95.51
MR	110.169
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	25.02863
PM7_Total_Energy_ev	-4263.9008
PM7_Electronic_Energy_ev	-34048.15879
PM7_Dipole_Debye	5.80726
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.426
PM7_LUMO_Energy_ev	-0.782
PM7_COSMO_Area_square_ang	372.25
PM7_COSMO_Volue_cubic_ang	445.91
PM7_Electron_Affinity_ev	0.782
PM7_Ionization_Energy_ev	8.426
PM7_Energy_Gap_ev	7.644
PM7_Global_Hardness_ev	3.822
PM7_Global_Softness_ev	0.2616431187859759
PM7_Chemical_Potential_ev	-4.604
PM7_Electronigativity_ev	4.604
PM7_Back_Donation_Energy_ev	-0.9555
PM7_Electrophilicity_ev	2.7730005232862376
OPENEYE_Name	4-[[(2-chloro-6-methoxy-5-phenyl-thieno[2,3-d]pyrimidin-4-yl)amino]methyl]phenol
SMILES	c1ccc(cc1)c2c3c(nc(nc3sc2OC)Cl)NCc4ccc(cc4)O
Canonical_SMILES	COc1sc2c(c1c1ccccc1)c(NCc1ccc(cc1)O)nc(n2)Cl
InChI	1/C20H16ClN3O2S/c1-26-19-15(13-5-3-2-4-6-13)16-17(23-20(21)24-18(16)27-19)22-11-12-7-9-14(25)10-8-12/h2-10,25H,11H2,1H3,(H,22,23,24)/f/h22H
InChI_3D	1S/C20H16ClN3O2S/c1-26-19-15(13-5-3-2-4-6-13)16-17(23-20(21)24-18(16)27-19)22-11-12-7-9-14(25)10-8-12/h2-10,25H,11H2,1H3,(H,22,23,24)
AuxInfo	1/1/N:19,1,2,3,4,5,6,7,8,9,20,13,11,14,12,10,15,16,17,18,27,23,21,22,24,25,26/E:(3,4)(5,6)(7,8)(9,10)/F:m/E:m/rA:43nCCCCCCCCCCCCCCCCCCCCNNNOOSClHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;;d6;s7;;d4s5;s10s11;s6d7;s8d9;d10;s10;d12;;;s13;s15d18;d16s18;s15s20;s14;s17s19;s16s17;s18;s1;s2;s3;s4;s5;s6;s7;s8;s9;s19;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;-1.7294,-1.9939,0;-.8627,-3.4969,0;-2.6002,-2.4961,0;-1.7335,-3.9991,0;1.736,-.0012,0;3.2345,-1.9769,0;2.6938,-.3125,0;-.8651,-2.4969,0;-2.6067,-3.5012,0;.868,-.4978,0;1.736,1.0058,0;3.2858,.5023,0;0,1.0058,0;4.7857,1.3684,0;.0012,-1.9973,0;;.868,1.5138,0;.8675,-1.4978,0;-3.473,-4.0007,0;4.2858,.5024,0;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;-1.7284,-1.4939,0;-.4295,-3.7465,0;-3.0324,-2.2446,0;-1.7323,-4.4991,0;5.2188,1.1184,0;4.3527,1.6184,0;5.0357,1.8014,0;.251,-2.4305,0;-.2486,-1.5642,0;1.3004,-1.748,0;-3.9058,-3.7505,0;
Duplicates	CHEMBL5187944
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187750-0005187999/CHEMBL5187944.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187750-0005187999/CHEMBL5187944.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187750-0005187999/CHEMBL5187944.sdf