CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL105565 (5763)

Formula C₂₀H₁₇ClN₂O₄

MW 384.82

InChIKey JEZLJEFWKHUIFU-MPIMZMORNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 44

Number_Heavy_Atoms 27

Number_Rings 3

Number_Bonds 46

Rotat_Bonds 7

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 6

HB_Donor 2

HB_Acceptor 2

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 6

Lipinski_Violations 1

XLogP3 0

XLogP 5.63

logP 4.7774

PSA 84.06

MR 103.803

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -50.97508

PM7_Total_Energy_ev -4504.14931

PM7_Electronic_Energy_ev -31641.93232

PM7_Dipole_Debye 5.86921

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.616

PM7_LUMO_Energy_ev -1.018

PM7_COSMO_Area_square_ang 405.31

PM7_COSMO_Volue_cubic_ang 431.58

PM7_Electron_Affinity_ev 1.018

PM7_Ionization_Energy_ev 8.616

PM7_Energy_Gap_ev 7.598

PM7_Global_Hardness_ev 3.799

PM7_Global_Softness_ev 0.26322716504343247

PM7_Chemical_Potential_ev -4.817

PM7_Electronigativity_ev 4.817

PM7_Back_Donation_Energy_ev -0.94975

PM7_Electrophilicity_ev 3.053894314293235

OPENEYE_Name ~{N}-[(~{E})-[5-(3-chloro-4-methyl-phenyl)-2-furyl]methyleneamino]-4-hydroxy-3-methoxy-benzamide

SMILES c1cc(c(cc1c2ccc(o2)C=NNC(=O)c3ccc(c(c3)OC)O)Cl)C

Canonical_SMILES COc1cc(ccc1O)C(=O)N/N=C/c1ccc(o1)c1ccc(c(c1)Cl)C

InChI 1/C20H17ClN2O4/c1-12-3-4-13(9-16(12)21)18-8-6-15(27-18)11-22-23-20(25)14-5-7-17(24)19(10-14)26-2/h3-11,24H,1-2H3,(H,23,25)/f/h23H

InChI_3D 1S/C20H17ClN2O4/c1-12-3-4-13(9-16(12)21)18-8-6-15(27-18)11-22-23-20(25)14-5-7-17(24)19(10-14)26-2/h3-11,24H,1-2H3,(H,23,25)/b22-11+

AuxInfo 1/1/N:19,20,3,1,2,6,4,5,7,8,17,11,9,10,16,14,12,15,13,18,27,21,22,25,23,26,24/F:m/rA:44nCCCCCCCCCCCCCCCCCCCCNNOOOOClHHHHHHHHHHHHHHHHH/rB:;d1;d2;;s5;;;s1d7;s2d8;s3;s4;s8d12;s7d11;d5s9;d6;s16;s10;s11;;w17;s18s21;d18;s15s16;s12;s13s20;s14;s1;s2;s3;s4;s5;s6;s7;s8;s17;s19;s19;s19;s20;s20;s20;s22;s25;/rC:-2.0015,.592,0;6.3954,-.1346,0;-2.9541,.8965,0;7.3482,.1689,0;;1.0015,0,0;-1.4685,2.2433,0;5.864,1.5171,0;-1.2577,1.2604,0;5.6522,.5345,0;-3.1649,1.8794,0;7.56,1.1516,0;6.819,1.8307,0;-2.4232,2.5577,0;-.3065,.9518,0;1.3133,.9518,0;2.2648,1.2595,0;4.7007,.2268,0;-4.1175,2.1838,0;7.9816,3.1145,0;3.007,.5893,0;3.9585,.897,0;4.4914,-.751,0;.5008,1.5426,0;8.5129,1.4551,0;7.0297,2.8082,0;-2.6329,3.5355,0;-1.8967,.1032,0;6.29,-.6234,0;-3.3246,.5607,0;7.7184,-.1672,0;-.2944,-.4041,0;1.2949,-.4049,0;-1.0966,2.5774,0;5.4924,1.8517,0;2.3694,1.7484,0;-4.2697,1.7076,0;-3.9652,2.6601,0;-4.5937,2.336,0;8.1348,2.6385,0;7.8285,3.5905,0;8.4576,3.2677,0;4.0631,1.3859,0;8.8825,1.1184,0;

Duplicates CHEMBL105565

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105500-0000105749/CHEMBL105565.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105500-0000105749/CHEMBL105565.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105500-0000105749/CHEMBL105565.sdf

Formula	C₂₀H₁₇ClN₂O₄
MW	384.82
InChIKey	JEZLJEFWKHUIFU-MPIMZMORNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	44
Number_Heavy_Atoms	27
Number_Rings	3
Number_Bonds	46
Rotat_Bonds	7
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	6
HB_Donor	2
HB_Acceptor	2
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	6
Lipinski_Violations	1
XLogP3	0
XLogP	5.63
logP	4.7774
PSA	84.06
MR	103.803
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-50.97508
PM7_Total_Energy_ev	-4504.14931
PM7_Electronic_Energy_ev	-31641.93232
PM7_Dipole_Debye	5.86921
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.616
PM7_LUMO_Energy_ev	-1.018
PM7_COSMO_Area_square_ang	405.31
PM7_COSMO_Volue_cubic_ang	431.58
PM7_Electron_Affinity_ev	1.018
PM7_Ionization_Energy_ev	8.616
PM7_Energy_Gap_ev	7.598
PM7_Global_Hardness_ev	3.799
PM7_Global_Softness_ev	0.26322716504343247
PM7_Chemical_Potential_ev	-4.817
PM7_Electronigativity_ev	4.817
PM7_Back_Donation_Energy_ev	-0.94975
PM7_Electrophilicity_ev	3.053894314293235
OPENEYE_Name	~{N}-[(~{E})-[5-(3-chloro-4-methyl-phenyl)-2-furyl]methyleneamino]-4-hydroxy-3-methoxy-benzamide
SMILES	c1cc(c(cc1c2ccc(o2)C=NNC(=O)c3ccc(c(c3)OC)O)Cl)C
Canonical_SMILES	COc1cc(ccc1O)C(=O)N/N=C/c1ccc(o1)c1ccc(c(c1)Cl)C
InChI	1/C20H17ClN2O4/c1-12-3-4-13(9-16(12)21)18-8-6-15(27-18)11-22-23-20(25)14-5-7-17(24)19(10-14)26-2/h3-11,24H,1-2H3,(H,23,25)/f/h23H
InChI_3D	1S/C20H17ClN2O4/c1-12-3-4-13(9-16(12)21)18-8-6-15(27-18)11-22-23-20(25)14-5-7-17(24)19(10-14)26-2/h3-11,24H,1-2H3,(H,23,25)/b22-11+
AuxInfo	1/1/N:19,20,3,1,2,6,4,5,7,8,17,11,9,10,16,14,12,15,13,18,27,21,22,25,23,26,24/F:m/rA:44nCCCCCCCCCCCCCCCCCCCCNNOOOOClHHHHHHHHHHHHHHHHH/rB:;d1;d2;;s5;;;s1d7;s2d8;s3;s4;s8d12;s7d11;d5s9;d6;s16;s10;s11;;w17;s18s21;d18;s15s16;s12;s13s20;s14;s1;s2;s3;s4;s5;s6;s7;s8;s17;s19;s19;s19;s20;s20;s20;s22;s25;/rC:-2.0015,.592,0;6.3954,-.1346,0;-2.9541,.8965,0;7.3482,.1689,0;;1.0015,0,0;-1.4685,2.2433,0;5.864,1.5171,0;-1.2577,1.2604,0;5.6522,.5345,0;-3.1649,1.8794,0;7.56,1.1516,0;6.819,1.8307,0;-2.4232,2.5577,0;-.3065,.9518,0;1.3133,.9518,0;2.2648,1.2595,0;4.7007,.2268,0;-4.1175,2.1838,0;7.9816,3.1145,0;3.007,.5893,0;3.9585,.897,0;4.4914,-.751,0;.5008,1.5426,0;8.5129,1.4551,0;7.0297,2.8082,0;-2.6329,3.5355,0;-1.8967,.1032,0;6.29,-.6234,0;-3.3246,.5607,0;7.7184,-.1672,0;-.2944,-.4041,0;1.2949,-.4049,0;-1.0966,2.5774,0;5.4924,1.8517,0;2.3694,1.7484,0;-4.2697,1.7076,0;-3.9652,2.6601,0;-4.5937,2.336,0;8.1348,2.6385,0;7.8285,3.5905,0;8.4576,3.2677,0;4.0631,1.3859,0;8.8825,1.1184,0;
Duplicates	CHEMBL105565
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105500-0000105749/CHEMBL105565.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105500-0000105749/CHEMBL105565.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105500-0000105749/CHEMBL105565.sdf