CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL111298 (12291)

Formula C₂₁H₁₉N₃O₄

MW 377.4

InChIKey PDZRGSNSFAAGRB-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 4

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 2.3233

PSA 93.45

MR 108.25

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -54.73544

PM7_Total_Energy_ev -4573.8124

PM7_Electronic_Energy_ev -38919.019

PM7_Dipole_Debye 2.60775

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.87

PM7_LUMO_Energy_ev -1.461

PM7_COSMO_Area_square_ang 344.91

PM7_COSMO_Volue_cubic_ang 447.38

PM7_Electron_Affinity_ev 1.461

PM7_Ionization_Energy_ev 8.87

PM7_Energy_Gap_ev 7.409

PM7_Global_Hardness_ev 3.7045

PM7_Global_Softness_ev 0.26994196247806723

PM7_Chemical_Potential_ev -5.1655

PM7_Electronigativity_ev 5.1655

PM7_Back_Donation_Energy_ev -0.926125

PM7_Electrophilicity_ev 3.6013483938453232

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

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

Canonical_SMILES OCCCn1cc(c2c1nccc2)C1=C(C(=O)NC1=O)c1ccccc1OC

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

InChI_3D 1S/C21H19N3O4/c1-28-16-8-3-2-6-14(16)17-18(21(27)23-20(17)26)15-12-24(10-5-11-25)19-13(15)7-4-9-22-19/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;s21;s12s18;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;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;4.7643,3.1567,0;1.4132,2.0715,0;3.9297,-5.1227,0;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;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 CHEMBL111298

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111250-0000111499/CHEMBL111298.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111250-0000111499/CHEMBL111298.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111250-0000111499/CHEMBL111298.sdf

Formula	C₂₁H₁₉N₃O₄
MW	377.4
InChIKey	PDZRGSNSFAAGRB-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	4
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	2.3233
PSA	93.45
MR	108.25
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-54.73544
PM7_Total_Energy_ev	-4573.8124
PM7_Electronic_Energy_ev	-38919.019
PM7_Dipole_Debye	2.60775
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.87
PM7_LUMO_Energy_ev	-1.461
PM7_COSMO_Area_square_ang	344.91
PM7_COSMO_Volue_cubic_ang	447.38
PM7_Electron_Affinity_ev	1.461
PM7_Ionization_Energy_ev	8.87
PM7_Energy_Gap_ev	7.409
PM7_Global_Hardness_ev	3.7045
PM7_Global_Softness_ev	0.26994196247806723
PM7_Chemical_Potential_ev	-5.1655
PM7_Electronigativity_ev	5.1655
PM7_Back_Donation_Energy_ev	-0.926125
PM7_Electrophilicity_ev	3.6013483938453232
OPENEYE_Name	3-[1-(3-hydroxypropyl)pyrrolo[2,3-b]pyridin-3-yl]-4-(2-methoxyphenyl)pyrrole-2,5-dione
SMILES	c1ccc(c(c1)C2=C(C(=O)NC2=O)c3cn(c4c3cccn4)CCCO)OC
Canonical_SMILES	OCCCn1cc(c2c1nccc2)C1=C(C(=O)NC1=O)c1ccccc1OC
InChI	1/C21H19N3O4/c1-28-16-8-3-2-6-14(16)17-18(21(27)23-20(17)26)15-12-24(10-5-11-25)19-13(15)7-4-9-22-19/h2-4,6-9,12,25H,5,10-11H2,1H3,(H,23,26,27)/f/h23H
InChI_3D	1S/C21H19N3O4/c1-28-16-8-3-2-6-14(16)17-18(21(27)23-20(17)26)15-12-24(10-5-11-25)19-13(15)7-4-9-22-19/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;s21;s12s18;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;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;4.7643,3.1567,0;1.4132,2.0715,0;3.9297,-5.1227,0;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;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	CHEMBL111298
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111250-0000111499/CHEMBL111298.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111250-0000111499/CHEMBL111298.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111250-0000111499/CHEMBL111298.sdf