CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5186081_p0 (2527909)

Formula C₂₂H₂₃Cl₂N₅O₂S

MW 492.42

InChIKey FCGZLWCVWFYUTA-JJFURXLTNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 55

Number_Heavy_Atoms 32

Number_Rings 4

Number_Bonds 58

Rotat_Bonds 9

Unbranched_Chain 4

Chiral_Centers 0

ONatoms 7

HB_Donor 2

HB_Acceptor 3

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP 3.16

logP 5.1094

PSA 107.62

MR 132.529

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 14.39767

PM7_Total_Energy_ev -5243.53934

PM7_Electronic_Energy_ev -44086.2044

PM7_Dipole_Debye 2.20399

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.985

PM7_LUMO_Energy_ev -1.471

PM7_COSMO_Area_square_ang 478.51

PM7_COSMO_Volue_cubic_ang 553.21

PM7_Electron_Affinity_ev 1.471

PM7_Ionization_Energy_ev 8.985

PM7_Energy_Gap_ev 7.514

PM7_Global_Hardness_ev 3.757

PM7_Global_Softness_ev 0.2661698163428267

PM7_Chemical_Potential_ev -5.228

PM7_Electronigativity_ev 5.228

PM7_Back_Donation_Energy_ev -0.93925

PM7_Electrophilicity_ev 3.637474580782539

OPENEYE_Name 4-[[5-chloro-4-(5-chloro-2-thienyl)pyrimidin-2-yl]amino]-~{N}-(3-morpholinopropyl)benzamide

SMILES c1cc(ccc1C(=O)NCCCN2CCOCC2)Nc3ncc(c(n3)c4ccc(s4)Cl)Cl

Canonical_SMILES Clc1ccc(s1)c1nc(ncc1Cl)Nc1ccc(cc1)C(=O)NCCCN1CCOCC1

InChI 1/C22H23Cl2N5O2S/c23-17-14-26-22(28-20(17)18-6-7-19(24)32-18)27-16-4-2-15(3-5-16)21(30)25-8-1-9-29-10-12-31-13-11-29/h2-7,14H,1,8-13H2,(H,25,30)(H,26,27,28)/f/h25,27H

InChI_3D 1S/C22H23Cl2N5O2S/c23-17-14-26-22(28-20(17)18-6-7-19(24)32-18)27-16-4-2-15(3-5-16)21(30)25-8-1-9-29-10-12-31-13-11-29/h2-7,14H,1,8-13H2,(H,25,30)(H,26,27,28)

AuxInfo 1/1/N:20,1,2,3,4,5,6,22,21,16,17,18,19,7,8,9,10,12,13,11,15,14,31,32,27,23,26,24,25,28,29,30/E:(2,3)(4,5)(10,11)(12,13)/F:m/E:m/rA:55nCCCCCCCCCCCCCCCCCCCCCCNNNNNOOSClClHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;;s5;;s1d2;s3d4;d7;s10;d5s11;d6;;s8;;;s16;s17;;s20;s20;s7d14;d11s14;s16s17s21;s9s14;s15s22;d15;s18s19;s12s13;s10;s13;s1;s2;s3;s4;s5;s6;s7;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s26;s27;/rC:4.3389,-.5102,0;5.2108,.9899,0;3.4699,-.005,0;4.3417,1.495,0;.0567,-2.0829,0;.3657,-3.0355,0;0,1.0051,0;5.205,-.0101,0;3.4668,1.0001,0;;.8674,-.4976,0;.8674,-1.4976,0;1.3673,-3.0383,0;1.7348,1.0051,0;6.0696,-.5126,0;11.2614,-1.5251,0;10.3895,-3.0252,0;12.1305,-2.0302,0;11.2586,-3.5303,0;8.6662,-1.0201,0;9.5308,-1.5226,0;7.8016,-.5176,0;.8674,1.5126,0;1.7348,0,0;10.3953,-2.0251,0;2.6023,1.5026,0;6.937,-.0151,0;6.0667,-1.5126,0;12.1335,-3.0354,0;1.6785,-2.0832,0;-.8653,-.5012,0;1.9536,-3.8484,0;4.3382,-1.0102,0;5.6449,1.238,0;3.0369,-.2551,0;4.3446,1.995,0;-.4186,-1.9276,0;.0712,-3.4395,0;-.4337,1.2538,0;10.9404,-1.1418,0;11.5835,-1.1427,0;10.2167,-3.4943,0;9.8976,-2.936,0;12.3019,-1.5605,0;12.623,-2.1165,0;11.5774,-3.9155,0;10.9354,-3.9117,0;8.4149,-1.4524,0;8.9174,-.5879,0;9.782,-1.0904,0;9.2795,-1.9549,0;7.5504,-.9499,0;8.0529,-.0854,0;2.6037,2.0026,0;6.9385,.4849,0;

Duplicates CHEMBL5186081_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186000-0005186249/CHEMBL5186081_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186000-0005186249/CHEMBL5186081_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186000-0005186249/CHEMBL5186081_p0.sdf

Formula	C₂₂H₂₃Cl₂N₅O₂S
MW	492.42
InChIKey	FCGZLWCVWFYUTA-JJFURXLTNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	55
Number_Heavy_Atoms	32
Number_Rings	4
Number_Bonds	58
Rotat_Bonds	9
Unbranched_Chain	4
Chiral_Centers	0
ONatoms	7
HB_Donor	2
HB_Acceptor	3
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	3.16
logP	5.1094
PSA	107.62
MR	132.529
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	14.39767
PM7_Total_Energy_ev	-5243.53934
PM7_Electronic_Energy_ev	-44086.2044
PM7_Dipole_Debye	2.20399
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.985
PM7_LUMO_Energy_ev	-1.471
PM7_COSMO_Area_square_ang	478.51
PM7_COSMO_Volue_cubic_ang	553.21
PM7_Electron_Affinity_ev	1.471
PM7_Ionization_Energy_ev	8.985
PM7_Energy_Gap_ev	7.514
PM7_Global_Hardness_ev	3.757
PM7_Global_Softness_ev	0.2661698163428267
PM7_Chemical_Potential_ev	-5.228
PM7_Electronigativity_ev	5.228
PM7_Back_Donation_Energy_ev	-0.93925
PM7_Electrophilicity_ev	3.637474580782539
OPENEYE_Name	4-[[5-chloro-4-(5-chloro-2-thienyl)pyrimidin-2-yl]amino]-~{N}-(3-morpholinopropyl)benzamide
SMILES	c1cc(ccc1C(=O)NCCCN2CCOCC2)Nc3ncc(c(n3)c4ccc(s4)Cl)Cl
Canonical_SMILES	Clc1ccc(s1)c1nc(ncc1Cl)Nc1ccc(cc1)C(=O)NCCCN1CCOCC1
InChI	1/C22H23Cl2N5O2S/c23-17-14-26-22(28-20(17)18-6-7-19(24)32-18)27-16-4-2-15(3-5-16)21(30)25-8-1-9-29-10-12-31-13-11-29/h2-7,14H,1,8-13H2,(H,25,30)(H,26,27,28)/f/h25,27H
InChI_3D	1S/C22H23Cl2N5O2S/c23-17-14-26-22(28-20(17)18-6-7-19(24)32-18)27-16-4-2-15(3-5-16)21(30)25-8-1-9-29-10-12-31-13-11-29/h2-7,14H,1,8-13H2,(H,25,30)(H,26,27,28)
AuxInfo	1/1/N:20,1,2,3,4,5,6,22,21,16,17,18,19,7,8,9,10,12,13,11,15,14,31,32,27,23,26,24,25,28,29,30/E:(2,3)(4,5)(10,11)(12,13)/F:m/E:m/rA:55nCCCCCCCCCCCCCCCCCCCCCCNNNNNOOSClClHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;;s5;;s1d2;s3d4;d7;s10;d5s11;d6;;s8;;;s16;s17;;s20;s20;s7d14;d11s14;s16s17s21;s9s14;s15s22;d15;s18s19;s12s13;s10;s13;s1;s2;s3;s4;s5;s6;s7;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s26;s27;/rC:4.3389,-.5102,0;5.2108,.9899,0;3.4699,-.005,0;4.3417,1.495,0;.0567,-2.0829,0;.3657,-3.0355,0;0,1.0051,0;5.205,-.0101,0;3.4668,1.0001,0;;.8674,-.4976,0;.8674,-1.4976,0;1.3673,-3.0383,0;1.7348,1.0051,0;6.0696,-.5126,0;11.2614,-1.5251,0;10.3895,-3.0252,0;12.1305,-2.0302,0;11.2586,-3.5303,0;8.6662,-1.0201,0;9.5308,-1.5226,0;7.8016,-.5176,0;.8674,1.5126,0;1.7348,0,0;10.3953,-2.0251,0;2.6023,1.5026,0;6.937,-.0151,0;6.0667,-1.5126,0;12.1335,-3.0354,0;1.6785,-2.0832,0;-.8653,-.5012,0;1.9536,-3.8484,0;4.3382,-1.0102,0;5.6449,1.238,0;3.0369,-.2551,0;4.3446,1.995,0;-.4186,-1.9276,0;.0712,-3.4395,0;-.4337,1.2538,0;10.9404,-1.1418,0;11.5835,-1.1427,0;10.2167,-3.4943,0;9.8976,-2.936,0;12.3019,-1.5605,0;12.623,-2.1165,0;11.5774,-3.9155,0;10.9354,-3.9117,0;8.4149,-1.4524,0;8.9174,-.5879,0;9.782,-1.0904,0;9.2795,-1.9549,0;7.5504,-.9499,0;8.0529,-.0854,0;2.6037,2.0026,0;6.9385,.4849,0;
Duplicates	CHEMBL5186081_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186000-0005186249/CHEMBL5186081_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186000-0005186249/CHEMBL5186081_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186000-0005186249/CHEMBL5186081_p0.sdf