CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5187132_t0 (2529022)

Formula C₂₆H₂₄N₂O₅

MW 444.49

InChIKey HHLKGGZEHHMOOT-LELJVTLKNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 58

Number_Heavy_Atoms 33

Number_Rings 3

Number_Bonds 60

Rotat_Bonds 8

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 7

HB_Donor 1

HB_Acceptor 3

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP 4.18

logP 6.1699

PSA 97.22

MR 130.592

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -31.59269

PM7_Total_Energy_ev -5362.03912

PM7_Electronic_Energy_ev -43401.69549

PM7_Dipole_Debye 9.35633

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.852

PM7_LUMO_Energy_ev -1.058

PM7_COSMO_Area_square_ang 477.34

PM7_COSMO_Volue_cubic_ang 537.77

PM7_Electron_Affinity_ev 1.058

PM7_Ionization_Energy_ev 8.852

PM7_Energy_Gap_ev 7.794

PM7_Global_Hardness_ev 3.897

PM7_Global_Softness_ev 0.25660764690787785

PM7_Chemical_Potential_ev -4.955

PM7_Electronigativity_ev 4.955

PM7_Back_Donation_Energy_ev -0.97425

PM7_Electrophilicity_ev 3.150118681036695

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

SMILES c1ccc(c(c1)C(=O)Nc2ccc(cc2)C=Cc3cc(cc(c3C=C[N+](=O)[O-])OC)OC)C

Canonical_SMILES COc1cc(/C=C/c2ccc(cc2)NC(=O)c2ccccc2C)c(c(c1)OC)/C=C/[N](=O)O

InChI 1/C26H24N2O5/c1-18-6-4-5-7-23(18)26(29)27-21-12-9-19(10-13-21)8-11-20-16-22(32-2)17-25(33-3)24(20)14-15-28(30)31/h4-17H,1-3H3,(H,27,29)/f/h27H

InChI_3D 1S/C26H25N2O5/c1-18-6-4-5-7-23(18)26(29)27-21-12-9-19(10-13-21)8-11-20-16-22(32-2)17-25(33-3)24(20)14-15-28(30)31/h4-17H,1-3H3,(H,27,29)(H,30,31)/b11-8+,15-14+

AuxInfo 1/1/N:24,25,26,2,1,6,3,19,4,5,20,7,8,21,22,9,10,15,11,13,16,17,12,14,18,23,27,28,30,29,31,32,33/E:(9,10)(12,13)(30,31)/F:m/E:m/CRV:28.5/rA:57nCCCCCCCCCCCCCCCCCCCCCCCCCCNN+O-OOOOHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;s2;d4;s5;;;s4d5;d3;d9;s13;d6s12;s7d8;s9d10;s10d14;s11;s13w19;s14;w21;s12;s15;;;s16s23;s22;s28;d23;d28;s17s25;s18s26;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s19;s20;s21;s22;s24;s24;s24;s25;s25;s25;s26;s26;s26;s27;/rC:;-.8675,.4975,0;.8675,.4975,0;4.3479,3.5002,0;5.211,1.9951,0;-.8675,1.5027,0;3.4759,3.0001,0;4.339,1.495,0;7.815,4.4874,0;9.5501,4.4848,0;5.2111,2.9951,0;.8675,1.5027,0;7.8106,3.4874,0;8.6804,2.9835,0;0,2.0104,0;3.467,1.995,0;8.6803,4.9887,0;9.5545,3.4796,0;6.0786,3.4925,0;6.9431,2.99,0;8.6759,1.9835,0;9.5397,1.4797,0;1.735,2.0001,0;0,3.0104,0;9.5464,6.4886,0;11.2866,3.477,0;2.5995,1.4976,0;9.5353,.4797,0;10.3991,-.0242,0;1.7379,3.0001,0;8.667,-.0164,0;8.6804,5.9887,0;10.4198,2.9783,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;4.3501,4.0002,0;5.6436,1.7444,0;-1.3012,1.7514,0;3.0444,3.2527,0;4.339,.995,0;7.3824,4.7381,0;9.9828,4.7354,0;6.08,3.9925,0;6.9416,2.49,0;8.2418,1.7355,0;9.9738,1.7278,0;-.5,3.0104,0;.5,3.0104,0;0,3.5104,0;9.7964,6.0556,0;9.2965,6.9217,0;9.9795,6.7386,0;11.5359,3.0437,0;11.0372,3.9104,0;11.72,3.7264,0;2.5981,.9976,0;

Duplicates CHEMBL5187132_t0;CHEMBL5187132_t1

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187000-0005187249/CHEMBL5187132_t0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187000-0005187249/CHEMBL5187132_t0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187000-0005187249/CHEMBL5187132_t0.sdf

Formula	C₂₆H₂₄N₂O₅
MW	444.49
InChIKey	HHLKGGZEHHMOOT-LELJVTLKNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	58
Number_Heavy_Atoms	33
Number_Rings	3
Number_Bonds	60
Rotat_Bonds	8
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	7
HB_Donor	1
HB_Acceptor	3
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	4.18
logP	6.1699
PSA	97.22
MR	130.592
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-31.59269
PM7_Total_Energy_ev	-5362.03912
PM7_Electronic_Energy_ev	-43401.69549
PM7_Dipole_Debye	9.35633
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.852
PM7_LUMO_Energy_ev	-1.058
PM7_COSMO_Area_square_ang	477.34
PM7_COSMO_Volue_cubic_ang	537.77
PM7_Electron_Affinity_ev	1.058
PM7_Ionization_Energy_ev	8.852
PM7_Energy_Gap_ev	7.794
PM7_Global_Hardness_ev	3.897
PM7_Global_Softness_ev	0.25660764690787785
PM7_Chemical_Potential_ev	-4.955
PM7_Electronigativity_ev	4.955
PM7_Back_Donation_Energy_ev	-0.97425
PM7_Electrophilicity_ev	3.150118681036695
OPENEYE_Name	~{N}-[4-[(~{E})-2-[3,5-dimethoxy-2-[(~{E})-2-nitrovinyl]phenyl]vinyl]phenyl]-2-methyl-benzamide
SMILES	c1ccc(c(c1)C(=O)Nc2ccc(cc2)C=Cc3cc(cc(c3C=C[N+](=O)[O-])OC)OC)C
Canonical_SMILES	COc1cc(/C=C/c2ccc(cc2)NC(=O)c2ccccc2C)c(c(c1)OC)/C=C/[N](=O)O
InChI	1/C26H24N2O5/c1-18-6-4-5-7-23(18)26(29)27-21-12-9-19(10-13-21)8-11-20-16-22(32-2)17-25(33-3)24(20)14-15-28(30)31/h4-17H,1-3H3,(H,27,29)/f/h27H
InChI_3D	1S/C26H25N2O5/c1-18-6-4-5-7-23(18)26(29)27-21-12-9-19(10-13-21)8-11-20-16-22(32-2)17-25(33-3)24(20)14-15-28(30)31/h4-17H,1-3H3,(H,27,29)(H,30,31)/b11-8+,15-14+
AuxInfo	1/1/N:24,25,26,2,1,6,3,19,4,5,20,7,8,21,22,9,10,15,11,13,16,17,12,14,18,23,27,28,30,29,31,32,33/E:(9,10)(12,13)(30,31)/F:m/E:m/CRV:28.5/rA:57nCCCCCCCCCCCCCCCCCCCCCCCCCCNN+O-OOOOHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;s2;d4;s5;;;s4d5;d3;d9;s13;d6s12;s7d8;s9d10;s10d14;s11;s13w19;s14;w21;s12;s15;;;s16s23;s22;s28;d23;d28;s17s25;s18s26;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s19;s20;s21;s22;s24;s24;s24;s25;s25;s25;s26;s26;s26;s27;/rC:;-.8675,.4975,0;.8675,.4975,0;4.3479,3.5002,0;5.211,1.9951,0;-.8675,1.5027,0;3.4759,3.0001,0;4.339,1.495,0;7.815,4.4874,0;9.5501,4.4848,0;5.2111,2.9951,0;.8675,1.5027,0;7.8106,3.4874,0;8.6804,2.9835,0;0,2.0104,0;3.467,1.995,0;8.6803,4.9887,0;9.5545,3.4796,0;6.0786,3.4925,0;6.9431,2.99,0;8.6759,1.9835,0;9.5397,1.4797,0;1.735,2.0001,0;0,3.0104,0;9.5464,6.4886,0;11.2866,3.477,0;2.5995,1.4976,0;9.5353,.4797,0;10.3991,-.0242,0;1.7379,3.0001,0;8.667,-.0164,0;8.6804,5.9887,0;10.4198,2.9783,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;4.3501,4.0002,0;5.6436,1.7444,0;-1.3012,1.7514,0;3.0444,3.2527,0;4.339,.995,0;7.3824,4.7381,0;9.9828,4.7354,0;6.08,3.9925,0;6.9416,2.49,0;8.2418,1.7355,0;9.9738,1.7278,0;-.5,3.0104,0;.5,3.0104,0;0,3.5104,0;9.7964,6.0556,0;9.2965,6.9217,0;9.9795,6.7386,0;11.5359,3.0437,0;11.0372,3.9104,0;11.72,3.7264,0;2.5981,.9976,0;
Duplicates	CHEMBL5187132_t0;CHEMBL5187132_t1
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187000-0005187249/CHEMBL5187132_t0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187000-0005187249/CHEMBL5187132_t0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187000-0005187249/CHEMBL5187132_t0.sdf