CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL109977 (10758)

Formula C₂₂H₂₀N₄O₄

MW 404.42

InChIKey WZVQDLURKRHESY-HPRFPMAVNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 50

Number_Heavy_Atoms 30

Number_Rings 4

Number_Bonds 53

Rotat_Bonds 8

Unbranched_Chain 6

Chiral_Centers 0

ONatoms 8

HB_Donor 2

HB_Acceptor 4

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 8

Lipinski_Violations 0

XLogP3 0

XLogP 1.46

logP 3.1038

PSA 102.32

MR 115.285

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -49.8855

PM7_Total_Energy_ev -4896.53263

PM7_Electronic_Energy_ev -43380.02797

PM7_Dipole_Debye 7.15008

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.739

PM7_LUMO_Energy_ev -1.324

PM7_COSMO_Area_square_ang 359.87

PM7_COSMO_Volue_cubic_ang 473.94

PM7_Electron_Affinity_ev 1.324

PM7_Ionization_Energy_ev 8.739

PM7_Energy_Gap_ev 7.415

PM7_Global_Hardness_ev 3.7075

PM7_Global_Softness_ev 0.26972353337828725

PM7_Chemical_Potential_ev -5.0315

PM7_Electronigativity_ev 5.0315

PM7_Back_Donation_Energy_ev -0.926875

PM7_Electrophilicity_ev 3.4141594403236684

OPENEYE_Name ~{N}-[3-[3-[4-(2-methoxyphenyl)-2,5-dioxo-pyrrol-3-yl]pyrrolo[2,3-b]pyridin-1-yl]propyl]formamide

SMILES c1ccc(c(c1)C2=C(C(=O)NC2=O)c3cn(c4c3cccn4)CCCNC=O)OC

Canonical_SMILES O=CNCCCn1cc(c2c1nccc2)C1=C(C(=O)NC1=O)c1ccccc1OC

InChI 1/C22H20N4O4/c1-30-17-8-3-2-6-15(17)18-19(22(29)25-21(18)28)16-12-26(11-5-9-23-13-27)20-14(16)7-4-10-24-20/h2-4,6-8,10,12-13H,5,9,11H2,1H3,(H,23,27)(H,25,28,29)/f/h23,25H

InChI_3D 1S/C22H20N4O4/c1-30-17-8-3-2-6-15(17)18-19(22(29)25-21(18)28)16-12-26(11-5-9-23-13-27)20-14(16)7-4-10-24-20/h2-4,6-8,10,12-13H,5,9,11H2,1H3,(H,23,27)(H,25,28,29)

AuxInfo 1/1/N:19,1,2,3,20,5,4,6,22,7,21,8,18,9,10,11,12,14,15,13,16,17,26,23,25,24,29,27,28,30/F:m/rA:50nCCCCCCCCCCCCCCCCCCCCCCNNNNOOOOHHHHHHHHHHHHHHHHHHHH/rB:d1;;d3;s1;s2;s3;;s4;d5;d8s9;d6s10;d9;s10;s11d14;s14;s15;;;;s20;s20;d7s13;s8s13s21;s16s17;s18s22;d16;d17;d18;s12s19;s1;s2;s3;s4;s5;s6;s7;s8;s18;s19;s19;s19;s20;s20;s21;s21;s22;s22;s25;s26;/rC:6.0727,-1.0454,0;6.9886,-.6439,0;;.868,.5079,0;5.2636,-.4576,0;7.0965,.3555,0;0,-1.0058,0;3.2858,-.5036,0;1.736,0,0;5.3716,.5418,0;2.6938,.311,0;6.2886,.9534,0;1.736,-1.0071,0;3.9557,1.5703,0;3.0028,1.262,0;3.9543,2.5703,0;2.4132,2.0716,0;3.2605,-5.8658,0;7.3107,2.3517,0;3.3117,-3.2205,0;3.0028,-2.2695,0;3.6207,-4.1716,0;.868,-1.5037,0;2.6938,-1.3184,0;3.0044,2.8839,0;3.9297,-5.1227,0;4.7643,3.1567,0;1.4132,2.0715,0;2.2824,-5.6578,0;6.396,1.9476,0;6.019,-1.5425,0;7.3918,-.9395,0;-.4337,.2487,0;.868,1.0079,0;4.8066,-.6603,0;7.5545,.5562,0;-.4327,-1.2564,0;3.7858,-.5036,0;3.415,-6.3413,0;7.5127,1.8944,0;7.768,2.5538,0;7.1086,2.8091,0;3.7873,-3.0661,0;2.8362,-3.375,0;2.5272,-2.424,0;3.4783,-2.115,0;4.0962,-4.0171,0;3.1452,-4.3261,0;2.8512,3.3598,0;4.4188,-5.2267,0;

Duplicates CHEMBL109977

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109750-0000109999/CHEMBL109977.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109750-0000109999/CHEMBL109977.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109750-0000109999/CHEMBL109977.sdf

Formula	C₂₂H₂₀N₄O₄
MW	404.42
InChIKey	WZVQDLURKRHESY-HPRFPMAVNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	50
Number_Heavy_Atoms	30
Number_Rings	4
Number_Bonds	53
Rotat_Bonds	8
Unbranched_Chain	6
Chiral_Centers	0
ONatoms	8
HB_Donor	2
HB_Acceptor	4
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	8
Lipinski_Violations	0
XLogP3	0
XLogP	1.46
logP	3.1038
PSA	102.32
MR	115.285
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-49.8855
PM7_Total_Energy_ev	-4896.53263
PM7_Electronic_Energy_ev	-43380.02797
PM7_Dipole_Debye	7.15008
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.739
PM7_LUMO_Energy_ev	-1.324
PM7_COSMO_Area_square_ang	359.87
PM7_COSMO_Volue_cubic_ang	473.94
PM7_Electron_Affinity_ev	1.324
PM7_Ionization_Energy_ev	8.739
PM7_Energy_Gap_ev	7.415
PM7_Global_Hardness_ev	3.7075
PM7_Global_Softness_ev	0.26972353337828725
PM7_Chemical_Potential_ev	-5.0315
PM7_Electronigativity_ev	5.0315
PM7_Back_Donation_Energy_ev	-0.926875
PM7_Electrophilicity_ev	3.4141594403236684
OPENEYE_Name	~{N}-[3-[3-[4-(2-methoxyphenyl)-2,5-dioxo-pyrrol-3-yl]pyrrolo[2,3-b]pyridin-1-yl]propyl]formamide
SMILES	c1ccc(c(c1)C2=C(C(=O)NC2=O)c3cn(c4c3cccn4)CCCNC=O)OC
Canonical_SMILES	O=CNCCCn1cc(c2c1nccc2)C1=C(C(=O)NC1=O)c1ccccc1OC
InChI	1/C22H20N4O4/c1-30-17-8-3-2-6-15(17)18-19(22(29)25-21(18)28)16-12-26(11-5-9-23-13-27)20-14(16)7-4-10-24-20/h2-4,6-8,10,12-13H,5,9,11H2,1H3,(H,23,27)(H,25,28,29)/f/h23,25H
InChI_3D	1S/C22H20N4O4/c1-30-17-8-3-2-6-15(17)18-19(22(29)25-21(18)28)16-12-26(11-5-9-23-13-27)20-14(16)7-4-10-24-20/h2-4,6-8,10,12-13H,5,9,11H2,1H3,(H,23,27)(H,25,28,29)
AuxInfo	1/1/N:19,1,2,3,20,5,4,6,22,7,21,8,18,9,10,11,12,14,15,13,16,17,26,23,25,24,29,27,28,30/F:m/rA:50nCCCCCCCCCCCCCCCCCCCCCCNNNNOOOOHHHHHHHHHHHHHHHHHHHH/rB:d1;;d3;s1;s2;s3;;s4;d5;d8s9;d6s10;d9;s10;s11d14;s14;s15;;;;s20;s20;d7s13;s8s13s21;s16s17;s18s22;d16;d17;d18;s12s19;s1;s2;s3;s4;s5;s6;s7;s8;s18;s19;s19;s19;s20;s20;s21;s21;s22;s22;s25;s26;/rC:6.0727,-1.0454,0;6.9886,-.6439,0;;.868,.5079,0;5.2636,-.4576,0;7.0965,.3555,0;0,-1.0058,0;3.2858,-.5036,0;1.736,0,0;5.3716,.5418,0;2.6938,.311,0;6.2886,.9534,0;1.736,-1.0071,0;3.9557,1.5703,0;3.0028,1.262,0;3.9543,2.5703,0;2.4132,2.0716,0;3.2605,-5.8658,0;7.3107,2.3517,0;3.3117,-3.2205,0;3.0028,-2.2695,0;3.6207,-4.1716,0;.868,-1.5037,0;2.6938,-1.3184,0;3.0044,2.8839,0;3.9297,-5.1227,0;4.7643,3.1567,0;1.4132,2.0715,0;2.2824,-5.6578,0;6.396,1.9476,0;6.019,-1.5425,0;7.3918,-.9395,0;-.4337,.2487,0;.868,1.0079,0;4.8066,-.6603,0;7.5545,.5562,0;-.4327,-1.2564,0;3.7858,-.5036,0;3.415,-6.3413,0;7.5127,1.8944,0;7.768,2.5538,0;7.1086,2.8091,0;3.7873,-3.0661,0;2.8362,-3.375,0;2.5272,-2.424,0;3.4783,-2.115,0;4.0962,-4.0171,0;3.1452,-4.3261,0;2.8512,3.3598,0;4.4188,-5.2267,0;
Duplicates	CHEMBL109977
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109750-0000109999/CHEMBL109977.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109750-0000109999/CHEMBL109977.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109750-0000109999/CHEMBL109977.sdf