CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL110000 (10785)

Formula C₂₃H₂₁N₅O₃

MW 415.45

InChIKey ZBUHFSOGWXBHEF-HXTKINSTNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 52

Number_Heavy_Atoms 31

Number_Rings 5

Number_Bonds 56

Rotat_Bonds 7

Unbranched_Chain 4

Chiral_Centers 0

ONatoms 8

HB_Donor 2

HB_Acceptor 5

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 8

Lipinski_Violations 0

XLogP3 0

XLogP 1.26

logP 2.6843

PSA 102.04

MR 121.118

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 4.54266

PM7_Total_Energy_ev -4923.62328

PM7_Electronic_Energy_ev -44950.98663

PM7_Dipole_Debye 2.76771

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.733

PM7_LUMO_Energy_ev -1.491

PM7_COSMO_Area_square_ang 375.36

PM7_COSMO_Volue_cubic_ang 489.57

PM7_Electron_Affinity_ev 1.491

PM7_Ionization_Energy_ev 8.733

PM7_Energy_Gap_ev 7.242

PM7_Global_Hardness_ev 3.621

PM7_Global_Softness_ev 0.27616680475006905

PM7_Chemical_Potential_ev -5.112

PM7_Electronigativity_ev 5.112

PM7_Back_Donation_Energy_ev -0.90525

PM7_Electrophilicity_ev 3.6084705882352943

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

SMILES c1cc2c(cn(c2nc1)CC)C3=C(C(=O)NC3=O)c4cn(c5c4cccn5)CCCO

Canonical_SMILES OCCCn1cc(c2c1nccc2)C1=C(C(=O)NC1=O)c1cn(c2c1cccn2)CC

InChI 1/C23H21N5O3/c1-2-27-12-16(14-6-3-8-24-20(14)27)18-19(23(31)26-22(18)30)17-13-28(10-5-11-29)21-15(17)7-4-9-25-21/h3-4,6-9,12-13,29H,2,5,10-11H2,1H3,(H,26,30,31)/f/h26H

InChI_3D 1S/C23H21N5O3/c1-2-27-12-16(14-6-3-8-24-20(14)27)18-19(23(31)26-22(18)30)17-13-28(10-5-11-29)21-15(17)7-4-9-25-21/h3-4,6-9,12-13,29H,2,5,10-11H2,1H3,(H,26,30,31)

AuxInfo 1/1/N:19,21,1,2,20,3,4,5,6,22,23,7,8,9,10,11,12,15,16,13,14,17,18,24,25,28,26,27,31,29,30/F:m/rA:52nCCCCCCCCCCCCCCCCCCCCCCCNNNNNOOOHHHHHHHHHHHHHHHHHHHHH/rB:;d1;d2;s1;s2;;;s3;s4;d7s9;d8s10;d9;d10;s11;s12d15;s15;s16;;;s19;s20;s20;d5s13;d6s14;s7s13s21;s8s14s22;s17s18;d17;d18;s23;s1;s2;s3;s4;s5;s6;s7;s8;s19;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s28;s31;/rC:;7.3579,3.0302,0;.868,.5079,0;6.3571,2.9308,0;0,-1.0058,0;7.9491,2.2165,0;3.2858,-.5036,0;4.9957,.6913,0;1.736,0,0;5.9534,2.0097,0;2.6938,.311,0;4.9958,1.6983,0;1.736,-1.0071,0;6.5454,1.195,0;3.2346,1.9753,0;4.1867,2.286,0;2.648,2.7851,0;4.1879,3.2876,0;3.9538,-1.9605,0;6.5718,-1.5219,0;3.0028,-2.2695,0;6.2627,-.5709,0;6.8809,-2.473,0;.868,-1.5037,0;7.5396,1.3034,0;2.6938,-1.3184,0;5.9536,.3801,0;3.2322,3.5972,0;1.648,2.7834,0;4.997,3.8753,0;7.19,-3.424,0;-.4337,.2487,0;7.5625,3.4863,0;.868,1.0079,0;6.0632,3.3353,0;-.4327,-1.2564,0;8.4464,2.2681,0;3.7858,-.5036,0;4.5912,.3974,0;3.7994,-1.485,0;4.1083,-2.436,0;4.4294,-1.806,0;6.0962,-1.6765,0;7.0473,-1.3674,0;2.5272,-2.424,0;3.1573,-2.745,0;6.7382,-.4164,0;5.7871,-.7255,0;6.4053,-2.6275,0;7.3564,-2.3184,0;3.0763,4.0723,0;6.8554,-3.7956,0;

Duplicates CHEMBL110000

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110000-0000110249/CHEMBL110000.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110000-0000110249/CHEMBL110000.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110000-0000110249/CHEMBL110000.sdf

Formula	C₂₃H₂₁N₅O₃
MW	415.45
InChIKey	ZBUHFSOGWXBHEF-HXTKINSTNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	52
Number_Heavy_Atoms	31
Number_Rings	5
Number_Bonds	56
Rotat_Bonds	7
Unbranched_Chain	4
Chiral_Centers	0
ONatoms	8
HB_Donor	2
HB_Acceptor	5
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	8
Lipinski_Violations	0
XLogP3	0
XLogP	1.26
logP	2.6843
PSA	102.04
MR	121.118
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	4.54266
PM7_Total_Energy_ev	-4923.62328
PM7_Electronic_Energy_ev	-44950.98663
PM7_Dipole_Debye	2.76771
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.733
PM7_LUMO_Energy_ev	-1.491
PM7_COSMO_Area_square_ang	375.36
PM7_COSMO_Volue_cubic_ang	489.57
PM7_Electron_Affinity_ev	1.491
PM7_Ionization_Energy_ev	8.733
PM7_Energy_Gap_ev	7.242
PM7_Global_Hardness_ev	3.621
PM7_Global_Softness_ev	0.27616680475006905
PM7_Chemical_Potential_ev	-5.112
PM7_Electronigativity_ev	5.112
PM7_Back_Donation_Energy_ev	-0.90525
PM7_Electrophilicity_ev	3.6084705882352943
OPENEYE_Name	3-(1-ethylpyrrolo[2,3-b]pyridin-3-yl)-4-[1-(3-hydroxypropyl)pyrrolo[2,3-b]pyridin-3-yl]pyrrole-2,5-dione
SMILES	c1cc2c(cn(c2nc1)CC)C3=C(C(=O)NC3=O)c4cn(c5c4cccn5)CCCO
Canonical_SMILES	OCCCn1cc(c2c1nccc2)C1=C(C(=O)NC1=O)c1cn(c2c1cccn2)CC
InChI	1/C23H21N5O3/c1-2-27-12-16(14-6-3-8-24-20(14)27)18-19(23(31)26-22(18)30)17-13-28(10-5-11-29)21-15(17)7-4-9-25-21/h3-4,6-9,12-13,29H,2,5,10-11H2,1H3,(H,26,30,31)/f/h26H
InChI_3D	1S/C23H21N5O3/c1-2-27-12-16(14-6-3-8-24-20(14)27)18-19(23(31)26-22(18)30)17-13-28(10-5-11-29)21-15(17)7-4-9-25-21/h3-4,6-9,12-13,29H,2,5,10-11H2,1H3,(H,26,30,31)
AuxInfo	1/1/N:19,21,1,2,20,3,4,5,6,22,23,7,8,9,10,11,12,15,16,13,14,17,18,24,25,28,26,27,31,29,30/F:m/rA:52nCCCCCCCCCCCCCCCCCCCCCCCNNNNNOOOHHHHHHHHHHHHHHHHHHHHH/rB:;d1;d2;s1;s2;;;s3;s4;d7s9;d8s10;d9;d10;s11;s12d15;s15;s16;;;s19;s20;s20;d5s13;d6s14;s7s13s21;s8s14s22;s17s18;d17;d18;s23;s1;s2;s3;s4;s5;s6;s7;s8;s19;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s28;s31;/rC:;7.3579,3.0302,0;.868,.5079,0;6.3571,2.9308,0;0,-1.0058,0;7.9491,2.2165,0;3.2858,-.5036,0;4.9957,.6913,0;1.736,0,0;5.9534,2.0097,0;2.6938,.311,0;4.9958,1.6983,0;1.736,-1.0071,0;6.5454,1.195,0;3.2346,1.9753,0;4.1867,2.286,0;2.648,2.7851,0;4.1879,3.2876,0;3.9538,-1.9605,0;6.5718,-1.5219,0;3.0028,-2.2695,0;6.2627,-.5709,0;6.8809,-2.473,0;.868,-1.5037,0;7.5396,1.3034,0;2.6938,-1.3184,0;5.9536,.3801,0;3.2322,3.5972,0;1.648,2.7834,0;4.997,3.8753,0;7.19,-3.424,0;-.4337,.2487,0;7.5625,3.4863,0;.868,1.0079,0;6.0632,3.3353,0;-.4327,-1.2564,0;8.4464,2.2681,0;3.7858,-.5036,0;4.5912,.3974,0;3.7994,-1.485,0;4.1083,-2.436,0;4.4294,-1.806,0;6.0962,-1.6765,0;7.0473,-1.3674,0;2.5272,-2.424,0;3.1573,-2.745,0;6.7382,-.4164,0;5.7871,-.7255,0;6.4053,-2.6275,0;7.3564,-2.3184,0;3.0763,4.0723,0;6.8554,-3.7956,0;
Duplicates	CHEMBL110000
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110000-0000110249/CHEMBL110000.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110000-0000110249/CHEMBL110000.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110000-0000110249/CHEMBL110000.sdf