CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL109981 (10763)

Formula C₂₆H₂₈N₄O₅

MW 476.53

InChIKey MJSXSLBYCSPRHR-LKHHGCNMNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 63

Number_Heavy_Atoms 35

Number_Rings 4

Number_Bonds 66

Rotat_Bonds 10

Unbranched_Chain 4

Chiral_Centers 0

ONatoms 9

HB_Donor 2

HB_Acceptor 4

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 9

Lipinski_Violations 0

XLogP3 0

XLogP 3.19

logP 4.2466

PSA 111.55

MR 135.636

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -123.81834

PM7_Total_Energy_ev -5792.13577

PM7_Electronic_Energy_ev -56435.39689

PM7_Dipole_Debye 6.34491

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.739

PM7_LUMO_Energy_ev -1.315

PM7_COSMO_Area_square_ang 433.35

PM7_COSMO_Volue_cubic_ang 574.28

PM7_Electron_Affinity_ev 1.315

PM7_Ionization_Energy_ev 8.739

PM7_Energy_Gap_ev 7.424

PM7_Global_Hardness_ev 3.712

PM7_Global_Softness_ev 0.26939655172413796

PM7_Chemical_Potential_ev -5.027

PM7_Electronigativity_ev 5.027

PM7_Back_Donation_Energy_ev -0.928

PM7_Electrophilicity_ev 3.403923626077586

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

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

Canonical_SMILES COc1ccccc1C1=C(C(=O)NC1=O)c1cn(c2c1cccn2)CCCNC(=O)OC(C)(C)C

InChI 1/C26H28N4O5/c1-26(2,3)35-25(33)28-13-8-14-30-15-18(16-10-7-12-27-22(16)30)21-20(23(31)29-24(21)32)17-9-5-6-11-19(17)34-4/h5-7,9-12,15H,8,13-14H2,1-4H3,(H,28,33)(H,29,31,32)/f/h28-29H

InChI_3D 1S/C26H28N4O5/c1-26(2,3)35-25(33)28-13-8-14-30-15-18(16-10-7-12-27-22(16)30)21-20(23(31)29-24(21)32)17-9-5-6-11-19(17)34-4/h5-7,9-12,15H,8,13-14H2,1-4H3,(H,28,33)(H,29,31,32)

AuxInfo 1/1/N:19,20,21,22,1,2,3,23,5,4,6,7,25,24,8,9,10,11,12,14,15,13,16,17,18,26,27,30,29,28,31,32,33,34,35/E:(1,2,3)/F:m/E:m/rA:63nCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;d3;s1;s2;s3;;s4;d5;d8s9;d6s10;d9;s10;s11d14;s14;s15;;;;;;;s23;s23;s19s20s21;d7s13;s8s13s24;s16s17;s18s25;d16;d17;d18;s12s22;s18s26;s1;s2;s3;s4;s5;s6;s7;s8;s19;s19;s19;s20;s20;s20;s21;s21;s21;s22;s22;s22;s23;s23;s24;s24;s25;s25;s29;s30;/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;4.9078,-5.3306,0;7.1731,-6.6976,0;6.4029,-5.5115,0;5.987,-7.4678,0;7.3107,2.3517,0;3.3117,-3.2205,0;3.0028,-2.2695,0;3.6207,-4.1716,0;6.1949,-6.4897,0;.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;5.577,-4.5875,0;6.396,1.9476,0;5.2168,-6.2817,0;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;7.0691,-7.1867,0;7.277,-6.2086,0;7.6621,-6.8016,0;6.892,-5.6155,0;5.9138,-5.4076,0;6.5069,-5.0225,0;5.4979,-7.3638,0;6.476,-7.5718,0;5.883,-7.9569,0;7.5127,1.8944,0;7.768,2.5538,0;7.1086,2.8091,0;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;3.5951,-5.4942,0;

Duplicates CHEMBL109981

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109750-0000109999/CHEMBL109981.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109750-0000109999/CHEMBL109981.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109750-0000109999/CHEMBL109981.sdf

Formula	C₂₆H₂₈N₄O₅
MW	476.53
InChIKey	MJSXSLBYCSPRHR-LKHHGCNMNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	63
Number_Heavy_Atoms	35
Number_Rings	4
Number_Bonds	66
Rotat_Bonds	10
Unbranched_Chain	4
Chiral_Centers	0
ONatoms	9
HB_Donor	2
HB_Acceptor	4
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	9
Lipinski_Violations	0
XLogP3	0
XLogP	3.19
logP	4.2466
PSA	111.55
MR	135.636
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-123.81834
PM7_Total_Energy_ev	-5792.13577
PM7_Electronic_Energy_ev	-56435.39689
PM7_Dipole_Debye	6.34491
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.739
PM7_LUMO_Energy_ev	-1.315
PM7_COSMO_Area_square_ang	433.35
PM7_COSMO_Volue_cubic_ang	574.28
PM7_Electron_Affinity_ev	1.315
PM7_Ionization_Energy_ev	8.739
PM7_Energy_Gap_ev	7.424
PM7_Global_Hardness_ev	3.712
PM7_Global_Softness_ev	0.26939655172413796
PM7_Chemical_Potential_ev	-5.027
PM7_Electronigativity_ev	5.027
PM7_Back_Donation_Energy_ev	-0.928
PM7_Electrophilicity_ev	3.403923626077586
OPENEYE_Name	~{tert}-butyl ~{N}-[3-[3-[4-(2-methoxyphenyl)-2,5-dioxo-pyrrol-3-yl]pyrrolo[2,3-b]pyridin-1-yl]propyl]carbamate
SMILES	c1ccc(c(c1)C2=C(C(=O)NC2=O)c3cn(c4c3cccn4)CCCNC(=O)OC(C)(C)C)OC
Canonical_SMILES	COc1ccccc1C1=C(C(=O)NC1=O)c1cn(c2c1cccn2)CCCNC(=O)OC(C)(C)C
InChI	1/C26H28N4O5/c1-26(2,3)35-25(33)28-13-8-14-30-15-18(16-10-7-12-27-22(16)30)21-20(23(31)29-24(21)32)17-9-5-6-11-19(17)34-4/h5-7,9-12,15H,8,13-14H2,1-4H3,(H,28,33)(H,29,31,32)/f/h28-29H
InChI_3D	1S/C26H28N4O5/c1-26(2,3)35-25(33)28-13-8-14-30-15-18(16-10-7-12-27-22(16)30)21-20(23(31)29-24(21)32)17-9-5-6-11-19(17)34-4/h5-7,9-12,15H,8,13-14H2,1-4H3,(H,28,33)(H,29,31,32)
AuxInfo	1/1/N:19,20,21,22,1,2,3,23,5,4,6,7,25,24,8,9,10,11,12,14,15,13,16,17,18,26,27,30,29,28,31,32,33,34,35/E:(1,2,3)/F:m/E:m/rA:63nCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;d3;s1;s2;s3;;s4;d5;d8s9;d6s10;d9;s10;s11d14;s14;s15;;;;;;;s23;s23;s19s20s21;d7s13;s8s13s24;s16s17;s18s25;d16;d17;d18;s12s22;s18s26;s1;s2;s3;s4;s5;s6;s7;s8;s19;s19;s19;s20;s20;s20;s21;s21;s21;s22;s22;s22;s23;s23;s24;s24;s25;s25;s29;s30;/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;4.9078,-5.3306,0;7.1731,-6.6976,0;6.4029,-5.5115,0;5.987,-7.4678,0;7.3107,2.3517,0;3.3117,-3.2205,0;3.0028,-2.2695,0;3.6207,-4.1716,0;6.1949,-6.4897,0;.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;5.577,-4.5875,0;6.396,1.9476,0;5.2168,-6.2817,0;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;7.0691,-7.1867,0;7.277,-6.2086,0;7.6621,-6.8016,0;6.892,-5.6155,0;5.9138,-5.4076,0;6.5069,-5.0225,0;5.4979,-7.3638,0;6.476,-7.5718,0;5.883,-7.9569,0;7.5127,1.8944,0;7.768,2.5538,0;7.1086,2.8091,0;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;3.5951,-5.4942,0;
Duplicates	CHEMBL109981
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109750-0000109999/CHEMBL109981.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109750-0000109999/CHEMBL109981.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109750-0000109999/CHEMBL109981.sdf