CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5198271 (2541187)

Formula C₁₉H₁₄ClN₃O₂S

MW 383.85

InChIKey AHKHIGSBDSMKAH-PKSOQXRJNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 40

Number_Heavy_Atoms 26

Number_Rings 4

Number_Bonds 43

Rotat_Bonds 6

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 5

HB_Donor 3

HB_Acceptor 4

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 4.23

logP 5.108

PSA 106.51

MR 105.7

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 18.00438

PM7_Total_Energy_ev -4114.48564

PM7_Electronic_Energy_ev -31799.37784

PM7_Dipole_Debye 5.48712

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.683

PM7_LUMO_Energy_ev -0.933

PM7_COSMO_Area_square_ang 355.14

PM7_COSMO_Volue_cubic_ang 427.93

PM7_Electron_Affinity_ev 0.933

PM7_Ionization_Energy_ev 8.683

PM7_Energy_Gap_ev 7.75

PM7_Global_Hardness_ev 3.875

PM7_Global_Softness_ev 0.25806451612903225

PM7_Chemical_Potential_ev -4.808

PM7_Electronigativity_ev 4.808

PM7_Back_Donation_Energy_ev -0.96875

PM7_Electrophilicity_ev 2.9828211612903224

OPENEYE_Name 4-[[(2-chloro-5-phenyl-thieno[2,3-d]pyrimidin-4-yl)amino]methyl]benzene-1,2-diol

SMILES c1ccc(cc1)c2csc3c2c(nc(n3)Cl)NCc4ccc(c(c4)O)O

Canonical_SMILES Clc1nc(NCc2ccc(c(c2)O)O)c2c(n1)scc2c1ccccc1

InChI 1/C19H14ClN3O2S/c20-19-22-17(21-9-11-6-7-14(24)15(25)8-11)16-13(10-26-18(16)23-19)12-4-2-1-3-5-12/h1-8,10,24-25H,9H2,(H,21,22,23)/f/h21H

InChI_3D 1S/C19H14ClN3O2S/c20-19-22-17(21-9-11-6-7-14(24)15(25)8-11)16-13(10-26-18(16)23-19)12-4-2-1-3-5-12/h1-8,10,24-25H,9H2,(H,21,22,23)

AuxInfo 1/1/N:1,2,3,4,5,6,7,8,19,9,13,11,12,14,15,10,16,17,18,26,22,20,21,23,24,25/E:(2,3)(4,5)/F:m/E:m/rA:40nCCCCCCCCCCCCCCCCCCCNNNOOSClHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;d6;;;;d4s5;d9s10s11;s6d8;s7;s8d14;d10;s10;;s13;s16d18;d17s18;s16s19;s14;s15;s9s17;s18;s1;s2;s3;s4;s5;s6;s7;s8;s9;s19;s19;s22;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;-.8671,-3.4969,0;-1.7312,-4.0003,0;-1.7361,-1.9951,0;3.2858,.5023,0;1.736,-.0012,0;3.2345,-1.9769,0;2.6938,-.3125,0;-.8651,-2.4969,0;-2.6022,-3.4985,0;-2.6091,-2.4933,0;.868,-.4978,0;1.736,1.0058,0;0,1.0058,0;.0012,-1.9973,0;;.868,1.5138,0;.8675,-1.4978,0;-3.4663,-4.0018,0;-3.4755,-1.9942,0;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;-.4338,-3.7465,0;-1.73,-4.5003,0;-1.7351,-1.4951,0;3.7858,.5023,0;.251,-2.4305,0;-.2486,-1.5642,0;1.3004,-1.748,0;-3.4643,-4.5018,0;-3.9083,-2.2446,0;

Duplicates CHEMBL5198271

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198250-0005198499/CHEMBL5198271.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198250-0005198499/CHEMBL5198271.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198250-0005198499/CHEMBL5198271.sdf

Formula	C₁₉H₁₄ClN₃O₂S
MW	383.85
InChIKey	AHKHIGSBDSMKAH-PKSOQXRJNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	40
Number_Heavy_Atoms	26
Number_Rings	4
Number_Bonds	43
Rotat_Bonds	6
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	5
HB_Donor	3
HB_Acceptor	4
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	4.23
logP	5.108
PSA	106.51
MR	105.7
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	18.00438
PM7_Total_Energy_ev	-4114.48564
PM7_Electronic_Energy_ev	-31799.37784
PM7_Dipole_Debye	5.48712
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.683
PM7_LUMO_Energy_ev	-0.933
PM7_COSMO_Area_square_ang	355.14
PM7_COSMO_Volue_cubic_ang	427.93
PM7_Electron_Affinity_ev	0.933
PM7_Ionization_Energy_ev	8.683
PM7_Energy_Gap_ev	7.75
PM7_Global_Hardness_ev	3.875
PM7_Global_Softness_ev	0.25806451612903225
PM7_Chemical_Potential_ev	-4.808
PM7_Electronigativity_ev	4.808
PM7_Back_Donation_Energy_ev	-0.96875
PM7_Electrophilicity_ev	2.9828211612903224
OPENEYE_Name	4-[[(2-chloro-5-phenyl-thieno[2,3-d]pyrimidin-4-yl)amino]methyl]benzene-1,2-diol
SMILES	c1ccc(cc1)c2csc3c2c(nc(n3)Cl)NCc4ccc(c(c4)O)O
Canonical_SMILES	Clc1nc(NCc2ccc(c(c2)O)O)c2c(n1)scc2c1ccccc1
InChI	1/C19H14ClN3O2S/c20-19-22-17(21-9-11-6-7-14(24)15(25)8-11)16-13(10-26-18(16)23-19)12-4-2-1-3-5-12/h1-8,10,24-25H,9H2,(H,21,22,23)/f/h21H
InChI_3D	1S/C19H14ClN3O2S/c20-19-22-17(21-9-11-6-7-14(24)15(25)8-11)16-13(10-26-18(16)23-19)12-4-2-1-3-5-12/h1-8,10,24-25H,9H2,(H,21,22,23)
AuxInfo	1/1/N:1,2,3,4,5,6,7,8,19,9,13,11,12,14,15,10,16,17,18,26,22,20,21,23,24,25/E:(2,3)(4,5)/F:m/E:m/rA:40nCCCCCCCCCCCCCCCCCCCNNNOOSClHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;d6;;;;d4s5;d9s10s11;s6d8;s7;s8d14;d10;s10;;s13;s16d18;d17s18;s16s19;s14;s15;s9s17;s18;s1;s2;s3;s4;s5;s6;s7;s8;s9;s19;s19;s22;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;-.8671,-3.4969,0;-1.7312,-4.0003,0;-1.7361,-1.9951,0;3.2858,.5023,0;1.736,-.0012,0;3.2345,-1.9769,0;2.6938,-.3125,0;-.8651,-2.4969,0;-2.6022,-3.4985,0;-2.6091,-2.4933,0;.868,-.4978,0;1.736,1.0058,0;0,1.0058,0;.0012,-1.9973,0;;.868,1.5138,0;.8675,-1.4978,0;-3.4663,-4.0018,0;-3.4755,-1.9942,0;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;-.4338,-3.7465,0;-1.73,-4.5003,0;-1.7351,-1.4951,0;3.7858,.5023,0;.251,-2.4305,0;-.2486,-1.5642,0;1.3004,-1.748,0;-3.4643,-4.5018,0;-3.9083,-2.2446,0;
Duplicates	CHEMBL5198271
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198250-0005198499/CHEMBL5198271.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198250-0005198499/CHEMBL5198271.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198250-0005198499/CHEMBL5198271.sdf