CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5186391 (2528244)

Formula C₂₄H₂₂N₄O

MW 382.46

InChIKey LDIQCSDSMGRLFS-PJQSKVNONA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 51

Number_Heavy_Atoms 29

Number_Rings 5

Number_Bonds 55

Rotat_Bonds 5

Unbranched_Chain 1

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 4.47

logP 5.5355

PSA 61.02

MR 120.785

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 65.05399

PM7_Total_Energy_ev -4284.21776

PM7_Electronic_Energy_ev -34084.39629

PM7_Dipole_Debye 5.33568

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.703

PM7_LUMO_Energy_ev -0.76

PM7_COSMO_Area_square_ang 415.63

PM7_COSMO_Volue_cubic_ang 457.58

PM7_Electron_Affinity_ev 0.76

PM7_Ionization_Energy_ev 8.703

PM7_Energy_Gap_ev 7.943

PM7_Global_Hardness_ev 3.9715

PM7_Global_Softness_ev 0.2517940324814302

PM7_Chemical_Potential_ev -4.7315

PM7_Electronigativity_ev 4.7315

PM7_Back_Donation_Energy_ev -0.992875

PM7_Electrophilicity_ev 2.818468116580637

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

SMILES c1ccc(cc1)c2cc3cc([nH]c3nc2)c4cccc(c4)NC(=O)N5CCCC5

Canonical_SMILES O=C(N1CCCC1)Nc1cccc(c1)c1cc2c([nH]1)ncc(c2)c1ccccc1

InChI 1/C24H22N4O/c29-24(28-11-4-5-12-28)26-21-10-6-9-18(14-21)22-15-19-13-20(16-25-23(19)27-22)17-7-2-1-3-8-17/h1-3,6-10,13-16H,4-5,11-12H2,(H,25,27)(H,26,29)/f/h26-27H

InChI_3D 1S/C24H22N4O/c29-24(28-11-4-5-12-28)26-21-10-6-9-18(14-21)22-15-19-13-20(16-25-23(19)27-22)17-7-2-1-3-8-17/h1-3,6-10,13-16H,4-5,11-12H2,(H,25,27)(H,26,29)

AuxInfo 1/1/N:1,2,3,21,22,4,5,6,7,8,23,24,9,11,10,12,14,15,13,16,17,18,19,20,25,28,26,27,29/E:(2,3)(4,5)(7,8)(11,12)/F:m/E:m/rA:51nCCCCCCCCCCCCCCCCCCCCCCCCNNNNOHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;s2;d3;d4;s4;;;;;d9s10;d5s6;s7d11;s9d12s14;d8s11;d10s15;s13;;;s21;s21;s22;s12d19;s18s19;s20s23s24;s17s20;d20;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s21;s21;s22;s22;s23;s23;s24;s24;s26;s28;/rC:-2.6115,2.5034,0;-1.7483,3.0084,0;-2.6114,1.5034,0;5.787,1.372,0;-.8763,2.5084,0;-1.7395,1.0033,0;4.787,1.3676,0;6.291,.5023,0;.868,1.5137,0;2.6938,1.3168,0;4.7897,-.3675,0;;1.736,1.0058,0;-.8675,1.5033,0;4.2858,.5023,0;0,1.0058,0;5.7948,-.3719,0;3.2858,.5022,0;1.736,-.0013,0;7.2962,-1.2357,0;8.135,-3.6873,0;9.0024,-3.1866,0;7.3937,-3.0162,0;8.7965,-2.2064,0;.868,-.4979,0;2.6938,-.3126,0;7.7975,-2.101,0;6.2962,-1.2372,0;7.7948,-.3689,0;-3.0452,2.7521,0;-1.7505,3.5084,0;-3.0441,1.2527,0;6.0358,1.8058,0;-.4448,2.7609,0;-1.7395,.5033,0;4.5364,1.8002,0;6.791,.5045,0;.868,2.0137,0;2.8483,1.7923,0;4.5391,-.8002,0;-.4327,-.2506,0;8.4286,-4.0921,0;7.7629,-4.0212,0;9.4781,-3.0328,0;9.2054,-3.6435,0;7.0996,-3.4206,0;6.9603,-2.7669,0;8.797,-1.7064,0;9.2939,-2.155,0;2.8483,-.7881,0;6.0468,-1.6706,0;

Duplicates CHEMBL5186391

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186250-0005186499/CHEMBL5186391.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186250-0005186499/CHEMBL5186391.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186250-0005186499/CHEMBL5186391.sdf

Formula	C₂₄H₂₂N₄O
MW	382.46
InChIKey	LDIQCSDSMGRLFS-PJQSKVNONA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	51
Number_Heavy_Atoms	29
Number_Rings	5
Number_Bonds	55
Rotat_Bonds	5
Unbranched_Chain	1
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	4.47
logP	5.5355
PSA	61.02
MR	120.785
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	65.05399
PM7_Total_Energy_ev	-4284.21776
PM7_Electronic_Energy_ev	-34084.39629
PM7_Dipole_Debye	5.33568
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.703
PM7_LUMO_Energy_ev	-0.76
PM7_COSMO_Area_square_ang	415.63
PM7_COSMO_Volue_cubic_ang	457.58
PM7_Electron_Affinity_ev	0.76
PM7_Ionization_Energy_ev	8.703
PM7_Energy_Gap_ev	7.943
PM7_Global_Hardness_ev	3.9715
PM7_Global_Softness_ev	0.2517940324814302
PM7_Chemical_Potential_ev	-4.7315
PM7_Electronigativity_ev	4.7315
PM7_Back_Donation_Energy_ev	-0.992875
PM7_Electrophilicity_ev	2.818468116580637
OPENEYE_Name	~{N}-[3-(5-phenyl-1~{H}-pyrrolo[2,3-b]pyridin-2-yl)phenyl]pyrrolidine-1-carboxamide
SMILES	c1ccc(cc1)c2cc3cc([nH]c3nc2)c4cccc(c4)NC(=O)N5CCCC5
Canonical_SMILES	O=C(N1CCCC1)Nc1cccc(c1)c1cc2c([nH]1)ncc(c2)c1ccccc1
InChI	1/C24H22N4O/c29-24(28-11-4-5-12-28)26-21-10-6-9-18(14-21)22-15-19-13-20(16-25-23(19)27-22)17-7-2-1-3-8-17/h1-3,6-10,13-16H,4-5,11-12H2,(H,25,27)(H,26,29)/f/h26-27H
InChI_3D	1S/C24H22N4O/c29-24(28-11-4-5-12-28)26-21-10-6-9-18(14-21)22-15-19-13-20(16-25-23(19)27-22)17-7-2-1-3-8-17/h1-3,6-10,13-16H,4-5,11-12H2,(H,25,27)(H,26,29)
AuxInfo	1/1/N:1,2,3,21,22,4,5,6,7,8,23,24,9,11,10,12,14,15,13,16,17,18,19,20,25,28,26,27,29/E:(2,3)(4,5)(7,8)(11,12)/F:m/E:m/rA:51nCCCCCCCCCCCCCCCCCCCCCCCCNNNNOHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;s2;d3;d4;s4;;;;;d9s10;d5s6;s7d11;s9d12s14;d8s11;d10s15;s13;;;s21;s21;s22;s12d19;s18s19;s20s23s24;s17s20;d20;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s21;s21;s22;s22;s23;s23;s24;s24;s26;s28;/rC:-2.6115,2.5034,0;-1.7483,3.0084,0;-2.6114,1.5034,0;5.787,1.372,0;-.8763,2.5084,0;-1.7395,1.0033,0;4.787,1.3676,0;6.291,.5023,0;.868,1.5137,0;2.6938,1.3168,0;4.7897,-.3675,0;;1.736,1.0058,0;-.8675,1.5033,0;4.2858,.5023,0;0,1.0058,0;5.7948,-.3719,0;3.2858,.5022,0;1.736,-.0013,0;7.2962,-1.2357,0;8.135,-3.6873,0;9.0024,-3.1866,0;7.3937,-3.0162,0;8.7965,-2.2064,0;.868,-.4979,0;2.6938,-.3126,0;7.7975,-2.101,0;6.2962,-1.2372,0;7.7948,-.3689,0;-3.0452,2.7521,0;-1.7505,3.5084,0;-3.0441,1.2527,0;6.0358,1.8058,0;-.4448,2.7609,0;-1.7395,.5033,0;4.5364,1.8002,0;6.791,.5045,0;.868,2.0137,0;2.8483,1.7923,0;4.5391,-.8002,0;-.4327,-.2506,0;8.4286,-4.0921,0;7.7629,-4.0212,0;9.4781,-3.0328,0;9.2054,-3.6435,0;7.0996,-3.4206,0;6.9603,-2.7669,0;8.797,-1.7064,0;9.2939,-2.155,0;2.8483,-.7881,0;6.0468,-1.6706,0;
Duplicates	CHEMBL5186391
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186250-0005186499/CHEMBL5186391.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186250-0005186499/CHEMBL5186391.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186250-0005186499/CHEMBL5186391.sdf