CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5198628 (2541557)

Formula C₂₀H₁₇N₃O₂

MW 331.37

InChIKey JJIWVGKGGUEPIX-XBTAAFKLNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 42

Number_Heavy_Atoms 25

Number_Rings 4

Number_Bonds 45

Rotat_Bonds 6

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 5

HB_Donor 2

HB_Acceptor 2

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 2.91

logP 4.1863

PSA 70.92

MR 96.0859

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 30.54536

PM7_Total_Energy_ev -3833.55636

PM7_Electronic_Energy_ev -29751.54449

PM7_Dipole_Debye 3.8718

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.965

PM7_LUMO_Energy_ev -0.566

PM7_COSMO_Area_square_ang 336.62

PM7_COSMO_Volue_cubic_ang 402.28

PM7_Electron_Affinity_ev 0.566

PM7_Ionization_Energy_ev 8.965

PM7_Energy_Gap_ev 8.399

PM7_Global_Hardness_ev 4.1995

PM7_Global_Softness_ev 0.2381235861412073

PM7_Chemical_Potential_ev -4.7655

PM7_Electronigativity_ev 4.7655

PM7_Back_Donation_Energy_ev -1.049875

PM7_Electrophilicity_ev 2.7038921597809265

OPENEYE_Name ~{N}-[2-[3-(1~{H}-pyrrolo[2,3-b]pyridin-5-yl)phenyl]ethyl]furan-2-carboxamide

SMILES c1cc(cc(c1)CCNC(=O)c2ccco2)c3cc4cc[nH]c4nc3

Canonical_SMILES O=C(c1ccco1)NCCc1cccc(c1)c1cnc2c(c1)cc[nH]2

InChI 1/C20H17N3O2/c24-20(18-5-2-10-25-18)22-8-6-14-3-1-4-15(11-14)17-12-16-7-9-21-19(16)23-13-17/h1-5,7,9-13H,6,8H2,(H,21,23)(H,22,24)/f/h21-22H

InChI_3D 1S/C20H17N3O2/c24-20(18-5-2-10-25-18)22-8-6-14-3-1-4-15(11-14)17-12-16-7-9-21-19(16)23-13-17/h1-5,7,9-13H,6,8H2,(H,21,23)(H,22,24)

AuxInfo 1/1/N:1,2,4,3,5,19,6,20,10,11,8,7,9,15,13,12,14,16,17,18,22,23,21,24,25/F:m/rA:42nCCCCCCCCCCCCCCCCCCCCNNNOOHHHHHHHHHHHHHHHHH/rB:;d1;s1;s2;;;;;d6;d2;s6d7;s3d8;s7d9s13;d4s8;d5;s12;s16;s15;s19;s9d17;s10s17;s18s20;d18;s11s16;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s19;s19;s20;s20;s22;s23;/rC:-2.6025,1.4957,0;-3.1355,9.0488,0;-1.7328,1.002,0;-2.6068,2.5009,0;-3.4395,8.0945,0;2.6938,1.3168,0;.868,1.5137,0;-.8719,2.5085,0;;3.2858,.5022,0;-2.1356,9.0519,0;1.736,1.0058,0;-.8675,1.5033,0;0,1.0058,0;-1.7416,3.0124,0;-2.6272,7.5086,0;1.736,-.0013,0;-2.6228,6.5086,0;-1.7459,4.0124,0;-1.7503,5.0124,0;.868,-.4979,0;2.6938,-.3126,0;-1.7547,6.0124,0;-3.4867,6.0048,0;-1.8177,8.1034,0;-3.034,1.2432,0;-3.4312,9.452,0;-1.7306,.502,0;-3.0417,2.7477,0;-3.9143,7.9379,0;2.8483,1.7923,0;.868,2.0137,0;-.4392,2.7591,0;-.4327,-.2506,0;3.7858,.5022,0;-1.8442,9.4583,0;-2.2459,4.0102,0;-1.2459,4.0146,0;-2.2503,5.0102,0;-1.2503,5.0145,0;2.8483,-.7881,0;-1.3227,6.2642,0;

Duplicates CHEMBL5198628

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198500-0005198749/CHEMBL5198628.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198500-0005198749/CHEMBL5198628.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198500-0005198749/CHEMBL5198628.sdf

Formula	C₂₀H₁₇N₃O₂
MW	331.37
InChIKey	JJIWVGKGGUEPIX-XBTAAFKLNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	42
Number_Heavy_Atoms	25
Number_Rings	4
Number_Bonds	45
Rotat_Bonds	6
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	5
HB_Donor	2
HB_Acceptor	2
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	2.91
logP	4.1863
PSA	70.92
MR	96.0859
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	30.54536
PM7_Total_Energy_ev	-3833.55636
PM7_Electronic_Energy_ev	-29751.54449
PM7_Dipole_Debye	3.8718
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.965
PM7_LUMO_Energy_ev	-0.566
PM7_COSMO_Area_square_ang	336.62
PM7_COSMO_Volue_cubic_ang	402.28
PM7_Electron_Affinity_ev	0.566
PM7_Ionization_Energy_ev	8.965
PM7_Energy_Gap_ev	8.399
PM7_Global_Hardness_ev	4.1995
PM7_Global_Softness_ev	0.2381235861412073
PM7_Chemical_Potential_ev	-4.7655
PM7_Electronigativity_ev	4.7655
PM7_Back_Donation_Energy_ev	-1.049875
PM7_Electrophilicity_ev	2.7038921597809265
OPENEYE_Name	~{N}-[2-[3-(1~{H}-pyrrolo[2,3-b]pyridin-5-yl)phenyl]ethyl]furan-2-carboxamide
SMILES	c1cc(cc(c1)CCNC(=O)c2ccco2)c3cc4cc[nH]c4nc3
Canonical_SMILES	O=C(c1ccco1)NCCc1cccc(c1)c1cnc2c(c1)cc[nH]2
InChI	1/C20H17N3O2/c24-20(18-5-2-10-25-18)22-8-6-14-3-1-4-15(11-14)17-12-16-7-9-21-19(16)23-13-17/h1-5,7,9-13H,6,8H2,(H,21,23)(H,22,24)/f/h21-22H
InChI_3D	1S/C20H17N3O2/c24-20(18-5-2-10-25-18)22-8-6-14-3-1-4-15(11-14)17-12-16-7-9-21-19(16)23-13-17/h1-5,7,9-13H,6,8H2,(H,21,23)(H,22,24)
AuxInfo	1/1/N:1,2,4,3,5,19,6,20,10,11,8,7,9,15,13,12,14,16,17,18,22,23,21,24,25/F:m/rA:42nCCCCCCCCCCCCCCCCCCCCNNNOOHHHHHHHHHHHHHHHHH/rB:;d1;s1;s2;;;;;d6;d2;s6d7;s3d8;s7d9s13;d4s8;d5;s12;s16;s15;s19;s9d17;s10s17;s18s20;d18;s11s16;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s19;s19;s20;s20;s22;s23;/rC:-2.6025,1.4957,0;-3.1355,9.0488,0;-1.7328,1.002,0;-2.6068,2.5009,0;-3.4395,8.0945,0;2.6938,1.3168,0;.868,1.5137,0;-.8719,2.5085,0;;3.2858,.5022,0;-2.1356,9.0519,0;1.736,1.0058,0;-.8675,1.5033,0;0,1.0058,0;-1.7416,3.0124,0;-2.6272,7.5086,0;1.736,-.0013,0;-2.6228,6.5086,0;-1.7459,4.0124,0;-1.7503,5.0124,0;.868,-.4979,0;2.6938,-.3126,0;-1.7547,6.0124,0;-3.4867,6.0048,0;-1.8177,8.1034,0;-3.034,1.2432,0;-3.4312,9.452,0;-1.7306,.502,0;-3.0417,2.7477,0;-3.9143,7.9379,0;2.8483,1.7923,0;.868,2.0137,0;-.4392,2.7591,0;-.4327,-.2506,0;3.7858,.5022,0;-1.8442,9.4583,0;-2.2459,4.0102,0;-1.2459,4.0146,0;-2.2503,5.0102,0;-1.2503,5.0145,0;2.8483,-.7881,0;-1.3227,6.2642,0;
Duplicates	CHEMBL5198628
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198500-0005198749/CHEMBL5198628.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198500-0005198749/CHEMBL5198628.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198500-0005198749/CHEMBL5198628.sdf