CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5193075_t0 (2535535)

Formula C₂₆H₂₄N₂O₆

MW 460.49

InChIKey PHXJYIUVIGZGBT-LELJVTLKNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 59

Number_Heavy_Atoms 34

Number_Rings 3

Number_Bonds 61

Rotat_Bonds 10

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 8

HB_Donor 1

HB_Acceptor 3

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 8

Lipinski_Violations 0

XLogP3 0

XLogP 3.57

logP 5.6267

PSA 106.45

MR 131.737

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -52.54379

PM7_Total_Energy_ev -5656.49098

PM7_Electronic_Energy_ev -44855.06202

PM7_Dipole_Debye 10.63736

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.977

PM7_LUMO_Energy_ev -1.09

PM7_COSMO_Area_square_ang 495.32

PM7_COSMO_Volue_cubic_ang 549.21

PM7_Electron_Affinity_ev 1.09

PM7_Ionization_Energy_ev 8.977

PM7_Energy_Gap_ev 7.887

PM7_Global_Hardness_ev 3.9435

PM7_Global_Softness_ev 0.2535818435400025

PM7_Chemical_Potential_ev -5.0335

PM7_Electronigativity_ev 5.0335

PM7_Back_Donation_Energy_ev -0.985875

PM7_Electrophilicity_ev 3.2123902941549387

OPENEYE_Name ~{N}-[4-[(~{E})-2-[3,5-dimethoxy-2-[(~{E})-2-nitrovinyl]phenyl]vinyl]phenyl]-2-phenoxy-acetamide

SMILES c1ccc(cc1)OCC(=O)Nc2ccc(cc2)C=Cc3cc(cc(c3C=C[N+](=O)[O-])OC)OC

Canonical_SMILES COc1cc(/C=C/c2ccc(cc2)NC(=O)COc2ccccc2)c(c(c1)OC)/C=C/[N](=O)O

InChI 1/C26H24N2O6/c1-32-23-16-20(24(14-15-28(30)31)25(17-23)33-2)11-8-19-9-12-21(13-10-19)27-26(29)18-34-22-6-4-3-5-7-22/h3-17H,18H2,1-2H3,(H,27,29)/f/h27H

InChI_3D 1S/C26H25N2O6/c1-32-23-16-20(24(14-15-28(30)31)25(17-23)33-2)11-8-19-9-12-21(13-10-19)27-26(29)18-34-22-6-4-3-5-7-22/h3-17H,18H2,1-2H3,(H,27,29)(H,30,31)/b11-8+,15-14+

AuxInfo 1/1/N:24,25,1,2,3,8,9,19,4,5,20,6,7,21,22,10,11,26,12,13,15,16,17,14,18,23,27,28,30,29,31,32,33,34/E:(4,5)(6,7)(9,10)(12,13)(30,31)/F:m/E:m/CRV:28.5/rA:58nCCCCCCCCCCCCCCCCCCCCCCCCCCNN+O-OOOOOHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;d4;s5;s2;d3;;;s4d5;d10;s13;s6d7;d8s9;s10d11;s11d14;s12;s13w19;s14;w21;;;;s23;s15s23;s22;s28;d23;d28;s17s24;s18s25;s16s26;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s19;s20;s21;s22;s24;s24;s24;s25;s25;s25;s26;s26;s27;/rC:;-.8675,.4975,0;.8675,.4975,0;4.3406,5.5181,0;5.2081,4.0156,0;3.47,5.0155,0;4.3375,3.513,0;-.8675,1.5027,0;.8675,1.5027,0;7.8047,6.5156,0;9.5398,6.5181,0;5.2052,5.0156,0;7.8032,5.5156,0;8.6745,5.0143,0;3.4641,4.0104,0;0,2.0104,0;8.6686,7.0194,0;9.5472,5.513,0;6.0712,5.5156,0;6.9372,5.0156,0;8.6719,3.2643,0;7.8051,2.7656,0;1.7321,4.0104,0;9.5302,8.5219,0;10.4154,4.0142,0;.866,3.5104,0;2.5981,3.5104,0;7.8036,1.7656,0;6.9368,1.2669,0;1.7321,5.0104,0;8.6689,1.2643,0;8.6656,8.0194,0;10.414,5.0142,0;0,3.0104,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;4.3413,6.0181,0;5.6414,3.7662,0;3.0378,5.2668,0;4.339,3.013,0;-1.3012,1.7514,0;1.3012,1.7514,0;7.3713,6.765,0;9.9717,6.77,0;6.0712,6.0156,0;6.9372,4.5156,0;9.1045,3.0136,0;7.3725,3.0162,0;9.7815,8.0896,0;9.279,8.9542,0;9.9625,8.7732,0;9.9154,4.0135,0;10.9154,4.0149,0;10.4161,3.5142,0;.616,3.9434,0;1.116,3.0774,0;2.5981,3.0104,0;

Duplicates CHEMBL5193075_t0;CHEMBL5193075_t1

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193000-0005193249/CHEMBL5193075_t0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193000-0005193249/CHEMBL5193075_t0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193000-0005193249/CHEMBL5193075_t0.sdf

Formula	C₂₆H₂₄N₂O₆
MW	460.49
InChIKey	PHXJYIUVIGZGBT-LELJVTLKNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	59
Number_Heavy_Atoms	34
Number_Rings	3
Number_Bonds	61
Rotat_Bonds	10
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	8
HB_Donor	1
HB_Acceptor	3
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	8
Lipinski_Violations	0
XLogP3	0
XLogP	3.57
logP	5.6267
PSA	106.45
MR	131.737
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-52.54379
PM7_Total_Energy_ev	-5656.49098
PM7_Electronic_Energy_ev	-44855.06202
PM7_Dipole_Debye	10.63736
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.977
PM7_LUMO_Energy_ev	-1.09
PM7_COSMO_Area_square_ang	495.32
PM7_COSMO_Volue_cubic_ang	549.21
PM7_Electron_Affinity_ev	1.09
PM7_Ionization_Energy_ev	8.977
PM7_Energy_Gap_ev	7.887
PM7_Global_Hardness_ev	3.9435
PM7_Global_Softness_ev	0.2535818435400025
PM7_Chemical_Potential_ev	-5.0335
PM7_Electronigativity_ev	5.0335
PM7_Back_Donation_Energy_ev	-0.985875
PM7_Electrophilicity_ev	3.2123902941549387
OPENEYE_Name	~{N}-[4-[(~{E})-2-[3,5-dimethoxy-2-[(~{E})-2-nitrovinyl]phenyl]vinyl]phenyl]-2-phenoxy-acetamide
SMILES	c1ccc(cc1)OCC(=O)Nc2ccc(cc2)C=Cc3cc(cc(c3C=C[N+](=O)[O-])OC)OC
Canonical_SMILES	COc1cc(/C=C/c2ccc(cc2)NC(=O)COc2ccccc2)c(c(c1)OC)/C=C/[N](=O)O
InChI	1/C26H24N2O6/c1-32-23-16-20(24(14-15-28(30)31)25(17-23)33-2)11-8-19-9-12-21(13-10-19)27-26(29)18-34-22-6-4-3-5-7-22/h3-17H,18H2,1-2H3,(H,27,29)/f/h27H
InChI_3D	1S/C26H25N2O6/c1-32-23-16-20(24(14-15-28(30)31)25(17-23)33-2)11-8-19-9-12-21(13-10-19)27-26(29)18-34-22-6-4-3-5-7-22/h3-17H,18H2,1-2H3,(H,27,29)(H,30,31)/b11-8+,15-14+
AuxInfo	1/1/N:24,25,1,2,3,8,9,19,4,5,20,6,7,21,22,10,11,26,12,13,15,16,17,14,18,23,27,28,30,29,31,32,33,34/E:(4,5)(6,7)(9,10)(12,13)(30,31)/F:m/E:m/CRV:28.5/rA:58nCCCCCCCCCCCCCCCCCCCCCCCCCCNN+O-OOOOOHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;d4;s5;s2;d3;;;s4d5;d10;s13;s6d7;d8s9;s10d11;s11d14;s12;s13w19;s14;w21;;;;s23;s15s23;s22;s28;d23;d28;s17s24;s18s25;s16s26;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s19;s20;s21;s22;s24;s24;s24;s25;s25;s25;s26;s26;s27;/rC:;-.8675,.4975,0;.8675,.4975,0;4.3406,5.5181,0;5.2081,4.0156,0;3.47,5.0155,0;4.3375,3.513,0;-.8675,1.5027,0;.8675,1.5027,0;7.8047,6.5156,0;9.5398,6.5181,0;5.2052,5.0156,0;7.8032,5.5156,0;8.6745,5.0143,0;3.4641,4.0104,0;0,2.0104,0;8.6686,7.0194,0;9.5472,5.513,0;6.0712,5.5156,0;6.9372,5.0156,0;8.6719,3.2643,0;7.8051,2.7656,0;1.7321,4.0104,0;9.5302,8.5219,0;10.4154,4.0142,0;.866,3.5104,0;2.5981,3.5104,0;7.8036,1.7656,0;6.9368,1.2669,0;1.7321,5.0104,0;8.6689,1.2643,0;8.6656,8.0194,0;10.414,5.0142,0;0,3.0104,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;4.3413,6.0181,0;5.6414,3.7662,0;3.0378,5.2668,0;4.339,3.013,0;-1.3012,1.7514,0;1.3012,1.7514,0;7.3713,6.765,0;9.9717,6.77,0;6.0712,6.0156,0;6.9372,4.5156,0;9.1045,3.0136,0;7.3725,3.0162,0;9.7815,8.0896,0;9.279,8.9542,0;9.9625,8.7732,0;9.9154,4.0135,0;10.9154,4.0149,0;10.4161,3.5142,0;.616,3.9434,0;1.116,3.0774,0;2.5981,3.0104,0;
Duplicates	CHEMBL5193075_t0;CHEMBL5193075_t1
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193000-0005193249/CHEMBL5193075_t0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193000-0005193249/CHEMBL5193075_t0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193000-0005193249/CHEMBL5193075_t0.sdf