CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL109944 (10724)

Formula C₂₁H₁₉N₃O₄

MW 377.4

InChIKey DZVIVYUYURSYNH-MPIMZMORNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 47

Number_Heavy_Atoms 28

Number_Rings 4

Number_Bonds 50

Rotat_Bonds 7

Unbranched_Chain 5

Chiral_Centers 0

ONatoms 7

HB_Donor 2

HB_Acceptor 4

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP 1.44

logP 2.6744

PSA 93.45

MR 108.511

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -54.91611

PM7_Total_Energy_ev -4573.88085

PM7_Electronic_Energy_ev -38334.82639

PM7_Dipole_Debye 3.19258

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.819

PM7_LUMO_Energy_ev -1.465

PM7_COSMO_Area_square_ang 356.36

PM7_COSMO_Volue_cubic_ang 447.56

PM7_Electron_Affinity_ev 1.465

PM7_Ionization_Energy_ev 8.819

PM7_Energy_Gap_ev 7.354

PM7_Global_Hardness_ev 3.677

PM7_Global_Softness_ev 0.27196083763937995

PM7_Chemical_Potential_ev -5.142

PM7_Electronigativity_ev 5.142

PM7_Back_Donation_Energy_ev -0.91925

PM7_Electrophilicity_ev 3.595344574381289

OPENEYE_Name 3-(2-hydroxyphenyl)-4-[1-(3-methoxypropyl)pyrrolo[2,3-b]pyridin-3-yl]pyrrole-2,5-dione

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

Canonical_SMILES COCCCn1cc(c2c1nccc2)C1=C(C(=O)NC1=O)c1ccccc1O

InChI 1/C21H19N3O4/c1-28-11-5-10-24-12-15(13-7-4-9-22-19(13)24)18-17(20(26)23-21(18)27)14-6-2-3-8-16(14)25/h2-4,6-9,12,25H,5,10-11H2,1H3,(H,23,26,27)/f/h23H

InChI_3D 1S/C21H19N3O4/c1-28-11-5-10-24-12-15(13-7-4-9-22-19(13)24)18-17(20(26)23-21(18)27)14-6-2-3-8-16(14)25/h2-4,6-9,12,25H,5,10-11H2,1H3,(H,23,26,27)

AuxInfo 1/1/N:18,1,2,3,19,5,4,6,7,20,21,8,9,10,11,12,14,15,13,16,17,22,24,23,27,25,26,28/F:m/rA:47nCCCCCCCCCCCCCCCCCCCCCNNNOOOOHHHHHHHHHHHHHHHHHHH/rB:d1;;d3;s1;s2;s3;;s4;d5;d8s9;d6s10;d9;s10;s11d14;s14;s15;;;s19;s19;d7s13;s8s13s20;s16s17;d16;d17;s12;s18s21;s1;s2;s3;s4;s5;s6;s7;s8;s18;s18;s18;s19;s19;s20;s20;s21;s21;s24;s27;/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;4.2387,-6.0738,0;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;4.7643,3.1567,0;1.4132,2.0715,0;6.396,1.9476,0;3.9297,-5.1227,0;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;3.7631,-6.2282,0;4.7142,-5.9193,0;4.3931,-6.5493,0;2.8362,-3.375,0;3.7873,-3.0661,0;2.5272,-2.424,0;3.4783,-2.115,0;3.1452,-4.3261,0;4.0962,-4.0171,0;2.8512,3.3598,0;6.8533,2.1497,0;

Duplicates CHEMBL109944

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109750-0000109999/CHEMBL109944.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109750-0000109999/CHEMBL109944.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109750-0000109999/CHEMBL109944.sdf

Formula	C₂₁H₁₉N₃O₄
MW	377.4
InChIKey	DZVIVYUYURSYNH-MPIMZMORNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	47
Number_Heavy_Atoms	28
Number_Rings	4
Number_Bonds	50
Rotat_Bonds	7
Unbranched_Chain	5
Chiral_Centers	0
ONatoms	7
HB_Donor	2
HB_Acceptor	4
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	1.44
logP	2.6744
PSA	93.45
MR	108.511
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-54.91611
PM7_Total_Energy_ev	-4573.88085
PM7_Electronic_Energy_ev	-38334.82639
PM7_Dipole_Debye	3.19258
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.819
PM7_LUMO_Energy_ev	-1.465
PM7_COSMO_Area_square_ang	356.36
PM7_COSMO_Volue_cubic_ang	447.56
PM7_Electron_Affinity_ev	1.465
PM7_Ionization_Energy_ev	8.819
PM7_Energy_Gap_ev	7.354
PM7_Global_Hardness_ev	3.677
PM7_Global_Softness_ev	0.27196083763937995
PM7_Chemical_Potential_ev	-5.142
PM7_Electronigativity_ev	5.142
PM7_Back_Donation_Energy_ev	-0.91925
PM7_Electrophilicity_ev	3.595344574381289
OPENEYE_Name	3-(2-hydroxyphenyl)-4-[1-(3-methoxypropyl)pyrrolo[2,3-b]pyridin-3-yl]pyrrole-2,5-dione
SMILES	c1ccc(c(c1)C2=C(C(=O)NC2=O)c3cn(c4c3cccn4)CCCOC)O
Canonical_SMILES	COCCCn1cc(c2c1nccc2)C1=C(C(=O)NC1=O)c1ccccc1O
InChI	1/C21H19N3O4/c1-28-11-5-10-24-12-15(13-7-4-9-22-19(13)24)18-17(20(26)23-21(18)27)14-6-2-3-8-16(14)25/h2-4,6-9,12,25H,5,10-11H2,1H3,(H,23,26,27)/f/h23H
InChI_3D	1S/C21H19N3O4/c1-28-11-5-10-24-12-15(13-7-4-9-22-19(13)24)18-17(20(26)23-21(18)27)14-6-2-3-8-16(14)25/h2-4,6-9,12,25H,5,10-11H2,1H3,(H,23,26,27)
AuxInfo	1/1/N:18,1,2,3,19,5,4,6,7,20,21,8,9,10,11,12,14,15,13,16,17,22,24,23,27,25,26,28/F:m/rA:47nCCCCCCCCCCCCCCCCCCCCCNNNOOOOHHHHHHHHHHHHHHHHHHH/rB:d1;;d3;s1;s2;s3;;s4;d5;d8s9;d6s10;d9;s10;s11d14;s14;s15;;;s19;s19;d7s13;s8s13s20;s16s17;d16;d17;s12;s18s21;s1;s2;s3;s4;s5;s6;s7;s8;s18;s18;s18;s19;s19;s20;s20;s21;s21;s24;s27;/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;4.2387,-6.0738,0;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;4.7643,3.1567,0;1.4132,2.0715,0;6.396,1.9476,0;3.9297,-5.1227,0;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;3.7631,-6.2282,0;4.7142,-5.9193,0;4.3931,-6.5493,0;2.8362,-3.375,0;3.7873,-3.0661,0;2.5272,-2.424,0;3.4783,-2.115,0;3.1452,-4.3261,0;4.0962,-4.0171,0;2.8512,3.3598,0;6.8533,2.1497,0;
Duplicates	CHEMBL109944
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109750-0000109999/CHEMBL109944.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109750-0000109999/CHEMBL109944.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109750-0000109999/CHEMBL109944.sdf