CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5185661_p0_t0 (2527459)

Formula C₂₁H₂₀Cl₂N₄O₂S

MW 463.38

InChIKey DABWJKIJVYCVEK-XBXBPLPCNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 50

Number_Heavy_Atoms 30

Number_Rings 3

Number_Bonds 52

Rotat_Bonds 7

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 6

HB_Donor 2

HB_Acceptor 2

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 6

Lipinski_Violations 1

XLogP3 0

XLogP 7.46

logP 5.4642

PSA 99.1

MR 128.584

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 11.04118

PM7_Total_Energy_ev -4894.08591

PM7_Electronic_Energy_ev -37965.73243

PM7_Dipole_Debye 4.2848

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.117

PM7_LUMO_Energy_ev -1.331

PM7_COSMO_Area_square_ang 454.36

PM7_COSMO_Volue_cubic_ang 515.49

PM7_Electron_Affinity_ev 1.331

PM7_Ionization_Energy_ev 8.117

PM7_Energy_Gap_ev 6.786

PM7_Global_Hardness_ev 3.393

PM7_Global_Softness_ev 0.29472443265546716

PM7_Chemical_Potential_ev -4.724

PM7_Electronigativity_ev 4.724

PM7_Back_Donation_Energy_ev -0.84825

PM7_Electrophilicity_ev 3.288561155319776

OPENEYE_Name 2,4-dichloro-~{N}-[(~{E})-[(5~{Z})-5-[[4-(diethylamino)phenyl]methylene]-4-oxo-thiazolidin-2-ylidene]amino]benzamide

SMILES c1cc(ccc1C=C2C(=O)NC(=NNC(=O)c3ccc(cc3Cl)Cl)S2)N(CC)CC

Canonical_SMILES CCN(c1ccc(cc1)/C=C/1S/C(=N/NC(=O)c2ccc(cc2Cl)Cl)/NC1=O)CC

InChI 1/C21H20Cl2N4O2S/c1-3-27(4-2)15-8-5-13(6-9-15)11-18-20(29)24-21(30-18)26-25-19(28)16-10-7-14(22)12-17(16)23/h5-12H,3-4H2,1-2H3,(H,25,28)(H,24,26,29)/f/h24-25H

InChI_3D 1S/C21H20Cl2N4O2S/c1-3-27(4-2)15-8-5-13(6-9-15)11-18-20(29)24-21(30-18)26-25-19(28)16-10-7-14(22)12-17(16)23/h5-12H,3-4H2,1-2H3,(H,25,28)(H,24,26,29)/b18-11-

AuxInfo 1/1/N:18,19,20,21,1,2,6,4,5,3,16,7,8,11,10,9,12,13,17,14,15,29,30,23,24,22,25,27,26,28/E:(1,2)(3,4)(5,6)(8,9)/F:m/E:m/rA:50nCCCCCCCCCCCCCCCCCCCCCNNNNOOSClClHHHHHHHHHHHHHHHHHHHH/rB:;;d1;s2;d3;;s1d2;s3;s4d5;s6d7;s7d9;;s13;;s8w13;s9;;;s18;s19;w15;s14s15;s17s22;s10s20s21;d14;d17;s13s15;s11;s12;s1;s2;s3;s4;s5;s6;s7;s16;s18;s18;s18;s19;s19;s19;s20;s20;s21;s21;s23;s24;/rC:-2.4181,2.5445,0;-.7211,2.9059,0;4.4873,-.7552,0;-2.6274,3.5277,0;-.9305,3.8891,0;5.2296,-1.4253,0;6.3961,-.1408,0;-1.466,2.2386,0;4.7005,.2272,0;-1.8847,4.2049,0;6.1829,-1.1231,0;5.656,.5393,0;-.3065,.9519,0;;1.3131,.9519,0;-1.2577,1.2606,0;3.9583,.8973,0;-3.9953,5.8003,0;-.6072,6.5218,0;-3.0442,5.4916,0;-1.3501,5.8524,0;2.2646,1.2597,0;1.0014,0,0;3.0068,.5895,0;-2.093,5.183,0;-.5889,-.8082,0;4.1675,1.8752,0;.5007,1.5426,0;6.9222,-1.7965,0;5.8681,1.5166,0;-2.789,2.2093,0;-.2458,2.7509,0;4.0114,-.9083,0;-3.1035,3.6806,0;-.5581,4.2227,0;5.1235,-1.914,0;6.8727,.0103,0;-1.6291,.9258,0;-4.1497,5.3247,0;-3.841,6.2759,0;-4.4709,5.9546,0;-.9419,6.8933,0;-.2725,6.1504,0;-.2358,6.8565,0;-2.8898,5.9672,0;-3.1985,5.0161,0;-1.0154,5.481,0;-1.6848,6.2239,0;1.2948,-.4048,0;2.9022,.1006,0;

Duplicates CHEMBL5185661_p0_t0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185500-0005185749/CHEMBL5185661_p0_t0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185500-0005185749/CHEMBL5185661_p0_t0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185500-0005185749/CHEMBL5185661_p0_t0.sdf

Formula	C₂₁H₂₀Cl₂N₄O₂S
MW	463.38
InChIKey	DABWJKIJVYCVEK-XBXBPLPCNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	50
Number_Heavy_Atoms	30
Number_Rings	3
Number_Bonds	52
Rotat_Bonds	7
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	6
HB_Donor	2
HB_Acceptor	2
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	6
Lipinski_Violations	1
XLogP3	0
XLogP	7.46
logP	5.4642
PSA	99.1
MR	128.584
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	11.04118
PM7_Total_Energy_ev	-4894.08591
PM7_Electronic_Energy_ev	-37965.73243
PM7_Dipole_Debye	4.2848
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.117
PM7_LUMO_Energy_ev	-1.331
PM7_COSMO_Area_square_ang	454.36
PM7_COSMO_Volue_cubic_ang	515.49
PM7_Electron_Affinity_ev	1.331
PM7_Ionization_Energy_ev	8.117
PM7_Energy_Gap_ev	6.786
PM7_Global_Hardness_ev	3.393
PM7_Global_Softness_ev	0.29472443265546716
PM7_Chemical_Potential_ev	-4.724
PM7_Electronigativity_ev	4.724
PM7_Back_Donation_Energy_ev	-0.84825
PM7_Electrophilicity_ev	3.288561155319776
OPENEYE_Name	2,4-dichloro-~{N}-[(~{E})-[(5~{Z})-5-[[4-(diethylamino)phenyl]methylene]-4-oxo-thiazolidin-2-ylidene]amino]benzamide
SMILES	c1cc(ccc1C=C2C(=O)NC(=NNC(=O)c3ccc(cc3Cl)Cl)S2)N(CC)CC
Canonical_SMILES	CCN(c1ccc(cc1)/C=C/1S/C(=N/NC(=O)c2ccc(cc2Cl)Cl)/NC1=O)CC
InChI	1/C21H20Cl2N4O2S/c1-3-27(4-2)15-8-5-13(6-9-15)11-18-20(29)24-21(30-18)26-25-19(28)16-10-7-14(22)12-17(16)23/h5-12H,3-4H2,1-2H3,(H,25,28)(H,24,26,29)/f/h24-25H
InChI_3D	1S/C21H20Cl2N4O2S/c1-3-27(4-2)15-8-5-13(6-9-15)11-18-20(29)24-21(30-18)26-25-19(28)16-10-7-14(22)12-17(16)23/h5-12H,3-4H2,1-2H3,(H,25,28)(H,24,26,29)/b18-11-
AuxInfo	1/1/N:18,19,20,21,1,2,6,4,5,3,16,7,8,11,10,9,12,13,17,14,15,29,30,23,24,22,25,27,26,28/E:(1,2)(3,4)(5,6)(8,9)/F:m/E:m/rA:50nCCCCCCCCCCCCCCCCCCCCCNNNNOOSClClHHHHHHHHHHHHHHHHHHHH/rB:;;d1;s2;d3;;s1d2;s3;s4d5;s6d7;s7d9;;s13;;s8w13;s9;;;s18;s19;w15;s14s15;s17s22;s10s20s21;d14;d17;s13s15;s11;s12;s1;s2;s3;s4;s5;s6;s7;s16;s18;s18;s18;s19;s19;s19;s20;s20;s21;s21;s23;s24;/rC:-2.4181,2.5445,0;-.7211,2.9059,0;4.4873,-.7552,0;-2.6274,3.5277,0;-.9305,3.8891,0;5.2296,-1.4253,0;6.3961,-.1408,0;-1.466,2.2386,0;4.7005,.2272,0;-1.8847,4.2049,0;6.1829,-1.1231,0;5.656,.5393,0;-.3065,.9519,0;;1.3131,.9519,0;-1.2577,1.2606,0;3.9583,.8973,0;-3.9953,5.8003,0;-.6072,6.5218,0;-3.0442,5.4916,0;-1.3501,5.8524,0;2.2646,1.2597,0;1.0014,0,0;3.0068,.5895,0;-2.093,5.183,0;-.5889,-.8082,0;4.1675,1.8752,0;.5007,1.5426,0;6.9222,-1.7965,0;5.8681,1.5166,0;-2.789,2.2093,0;-.2458,2.7509,0;4.0114,-.9083,0;-3.1035,3.6806,0;-.5581,4.2227,0;5.1235,-1.914,0;6.8727,.0103,0;-1.6291,.9258,0;-4.1497,5.3247,0;-3.841,6.2759,0;-4.4709,5.9546,0;-.9419,6.8933,0;-.2725,6.1504,0;-.2358,6.8565,0;-2.8898,5.9672,0;-3.1985,5.0161,0;-1.0154,5.481,0;-1.6848,6.2239,0;1.2948,-.4048,0;2.9022,.1006,0;
Duplicates	CHEMBL5185661_p0_t0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185500-0005185749/CHEMBL5185661_p0_t0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185500-0005185749/CHEMBL5185661_p0_t0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185500-0005185749/CHEMBL5185661_p0_t0.sdf