CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5185661_p0_t1 (2527460)

Formula C₂₁H₂₀Cl₂N₄O₂S

MW 463.38

InChIKey BPDZJKDSBRERGQ-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 50

Number_Heavy_Atoms 30

Number_Rings 3

Number_Bonds 52

Rotat_Bonds 9

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 6

HB_Donor 1

HB_Acceptor 3

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 6

Lipinski_Violations 1

XLogP3 0

XLogP 5.87

logP 6.5166

PSA 106.39

MR 122.72

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 44.39219

PM7_Total_Energy_ev -4892.64853

PM7_Electronic_Energy_ev -38255.54429

PM7_Dipole_Debye 5.69387

PM7_Point_Group C1

PM7_HOMO_Energy_ev -7.926

PM7_LUMO_Energy_ev -2.317

PM7_COSMO_Area_square_ang 457.62

PM7_COSMO_Volue_cubic_ang 514.53

PM7_Electron_Affinity_ev 2.317

PM7_Ionization_Energy_ev 7.926

PM7_Energy_Gap_ev 5.609

PM7_Global_Hardness_ev 2.8045

PM7_Global_Softness_ev 0.3565697985380638

PM7_Chemical_Potential_ev -5.1215

PM7_Electronigativity_ev 5.1215

PM7_Back_Donation_Energy_ev -0.701125

PM7_Electrophilicity_ev 4.676370520591906

OPENEYE_Name (~{N}~{E})-2,4-dichloro-~{N}-[5-[[4-(diethylamino)phenyl]methyl]-4-hydroxy-thiazol-2-yl]imino-benzamide

SMILES c1cc(cc(c1C(=O)N=Nc2nc(c(s2)Cc3ccc(cc3)N(CC)CC)O)Cl)Cl

Canonical_SMILES CCN(c1ccc(cc1)Cc1sc(nc1O)/N=N/C(=O)c1ccc(cc1Cl)Cl)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/h5-10,12,29H,3-4,11H2,1-2H3

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/h5-10,12,29H,3-4,11H2,1-2H3/b26-25+

AuxInfo 1/0/N:17,18,20,21,2,3,6,4,5,1,19,7,9,11,10,8,12,13,16,14,15,29,30,22,24,23,25,26,27,28/E:(1,2)(3,4)(5,6)(8,9)/rA:50nCCCCCCCCCCCCCCCCCCCCCNNNNOOSClClHHHHHHHHHHHHHHHHHHHH/rB:;;d2;s3;d1;;s1;s2d3;s4d5;s6d7;s7d8;;d13;;s8;;;s9s13;s17;s18;s14d15;s15;s16w23;s10s20s21;d16;s14;s13s15;s11;s12;s1;s2;s3;s4;s5;s6;s7;s17;s17;s17;s18;s18;s18;s19;s19;s20;s20;s21;s21;s27;/rC:4.4873,-.7552,0;-2.9498,.8976,0;-2.4143,2.5479,0;-3.9059,1.2079,0;-3.3704,2.8582,0;5.2296,-1.4253,0;6.3961,-.1408,0;4.7005,.2272,0;-2.2089,1.5692,0;-4.1211,2.1897,0;6.1829,-1.1231,0;5.656,.5393,0;-.3065,.9519,0;;1.3131,.9519,0;3.9583,.8973,0;-6.558,1.1595,0;-5.4888,4.4545,0;-1.2577,1.2606,0;-5.8152,1.8289,0;-5.2806,3.4764,0;1.0014,0,0;2.2646,1.2597,0;3.0068,.5895,0;-5.0723,2.4984,0;4.1675,1.8752,0;-.5889,-.8082,0;.5007,1.5426,0;6.9222,-1.7965,0;5.8681,1.5166,0;4.0114,-.9083,0;-2.845,.4087,0;-2.0424,2.8821,0;-4.2764,.8721,0;-3.4731,3.3475,0;5.1235,-1.914,0;6.8727,.0103,0;-6.2233,.7881,0;-6.8928,1.531,0;-6.9295,.8248,0;-5.9779,4.3504,0;-4.9998,4.5586,0;-5.593,4.9435,0;-1.1034,1.7361,0;-1.412,.785,0;-6.1499,2.2004,0;-5.4804,1.4575,0;-4.7915,3.5806,0;-5.7696,3.3723,0;-.3861,-1.2653,0;

Duplicates CHEMBL5185661_p0_t1;CHEMBL5185661_p7_t1

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185500-0005185749/CHEMBL5185661_p0_t1.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185500-0005185749/CHEMBL5185661_p0_t1.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185500-0005185749/CHEMBL5185661_p0_t1.sdf

Formula	C₂₁H₂₀Cl₂N₄O₂S
MW	463.38
InChIKey	BPDZJKDSBRERGQ-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	50
Number_Heavy_Atoms	30
Number_Rings	3
Number_Bonds	52
Rotat_Bonds	9
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	6
HB_Donor	1
HB_Acceptor	3
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	6
Lipinski_Violations	1
XLogP3	0
XLogP	5.87
logP	6.5166
PSA	106.39
MR	122.72
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	44.39219
PM7_Total_Energy_ev	-4892.64853
PM7_Electronic_Energy_ev	-38255.54429
PM7_Dipole_Debye	5.69387
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-7.926
PM7_LUMO_Energy_ev	-2.317
PM7_COSMO_Area_square_ang	457.62
PM7_COSMO_Volue_cubic_ang	514.53
PM7_Electron_Affinity_ev	2.317
PM7_Ionization_Energy_ev	7.926
PM7_Energy_Gap_ev	5.609
PM7_Global_Hardness_ev	2.8045
PM7_Global_Softness_ev	0.3565697985380638
PM7_Chemical_Potential_ev	-5.1215
PM7_Electronigativity_ev	5.1215
PM7_Back_Donation_Energy_ev	-0.701125
PM7_Electrophilicity_ev	4.676370520591906
OPENEYE_Name	(~{N}~{E})-2,4-dichloro-~{N}-[5-[[4-(diethylamino)phenyl]methyl]-4-hydroxy-thiazol-2-yl]imino-benzamide
SMILES	c1cc(cc(c1C(=O)N=Nc2nc(c(s2)Cc3ccc(cc3)N(CC)CC)O)Cl)Cl
Canonical_SMILES	CCN(c1ccc(cc1)Cc1sc(nc1O)/N=N/C(=O)c1ccc(cc1Cl)Cl)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/h5-10,12,29H,3-4,11H2,1-2H3
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/h5-10,12,29H,3-4,11H2,1-2H3/b26-25+
AuxInfo	1/0/N:17,18,20,21,2,3,6,4,5,1,19,7,9,11,10,8,12,13,16,14,15,29,30,22,24,23,25,26,27,28/E:(1,2)(3,4)(5,6)(8,9)/rA:50nCCCCCCCCCCCCCCCCCCCCCNNNNOOSClClHHHHHHHHHHHHHHHHHHHH/rB:;;d2;s3;d1;;s1;s2d3;s4d5;s6d7;s7d8;;d13;;s8;;;s9s13;s17;s18;s14d15;s15;s16w23;s10s20s21;d16;s14;s13s15;s11;s12;s1;s2;s3;s4;s5;s6;s7;s17;s17;s17;s18;s18;s18;s19;s19;s20;s20;s21;s21;s27;/rC:4.4873,-.7552,0;-2.9498,.8976,0;-2.4143,2.5479,0;-3.9059,1.2079,0;-3.3704,2.8582,0;5.2296,-1.4253,0;6.3961,-.1408,0;4.7005,.2272,0;-2.2089,1.5692,0;-4.1211,2.1897,0;6.1829,-1.1231,0;5.656,.5393,0;-.3065,.9519,0;;1.3131,.9519,0;3.9583,.8973,0;-6.558,1.1595,0;-5.4888,4.4545,0;-1.2577,1.2606,0;-5.8152,1.8289,0;-5.2806,3.4764,0;1.0014,0,0;2.2646,1.2597,0;3.0068,.5895,0;-5.0723,2.4984,0;4.1675,1.8752,0;-.5889,-.8082,0;.5007,1.5426,0;6.9222,-1.7965,0;5.8681,1.5166,0;4.0114,-.9083,0;-2.845,.4087,0;-2.0424,2.8821,0;-4.2764,.8721,0;-3.4731,3.3475,0;5.1235,-1.914,0;6.8727,.0103,0;-6.2233,.7881,0;-6.8928,1.531,0;-6.9295,.8248,0;-5.9779,4.3504,0;-4.9998,4.5586,0;-5.593,4.9435,0;-1.1034,1.7361,0;-1.412,.785,0;-6.1499,2.2004,0;-5.4804,1.4575,0;-4.7915,3.5806,0;-5.7696,3.3723,0;-.3861,-1.2653,0;
Duplicates	CHEMBL5185661_p0_t1;CHEMBL5185661_p7_t1
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185500-0005185749/CHEMBL5185661_p0_t1.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185500-0005185749/CHEMBL5185661_p0_t1.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185500-0005185749/CHEMBL5185661_p0_t1.sdf