CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5190467 (2532694)

Formula C₂₃H₂₁N₅O₄

MW 431.45

InChIKey YCQPLARUWCECQR-IGBJZSFZNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 53

Number_Heavy_Atoms 32

Number_Rings 5

Number_Bonds 57

Rotat_Bonds 7

Unbranched_Chain 1

Chiral_Centers 2

ONatoms 9

HB_Donor 2

HB_Acceptor 6

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 9

Lipinski_Violations 0

XLogP3 0

XLogP -0.92

logP 3.5257

PSA 121.45

MR 121.933

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -50.23656

PM7_Total_Energy_ev -5219.80122

PM7_Electronic_Energy_ev -44350.8098

PM7_Dipole_Debye 5.28046

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.589

PM7_LUMO_Energy_ev -0.723

PM7_COSMO_Area_square_ang 432.5

PM7_COSMO_Volue_cubic_ang 491.86

PM7_Electron_Affinity_ev 0.723

PM7_Ionization_Energy_ev 8.589

PM7_Energy_Gap_ev 7.866

PM7_Global_Hardness_ev 3.933

PM7_Global_Softness_ev 0.25425883549453343

PM7_Chemical_Potential_ev -4.656

PM7_Electronigativity_ev 4.656

PM7_Back_Donation_Energy_ev -0.98325

PM7_Electrophilicity_ev 2.7559542334096108

OPENEYE_Name (2~{S},4~{R})-1-(2-methylbenzofuro[3,2-d]pyrimidin-4-yl)-4-[2-oxo-2-(4-pyridylamino)ethyl]pyrrolidine-2-carboxylic acid

SMILES c1ccc2c(c1)c3c(o2)c(nc(n3)C)N4CC(CC4C(=O)O)CC(=O)Nc5ccncc5

Canonical_SMILES O=C(C[C@H]1C[C@H](N(C1)c1nc(C)nc2c1oc1c2cccc1)C(=O)O)Nc1ccncc1

InChI 1/C23H21N5O4/c1-13-25-20-16-4-2-3-5-18(16)32-21(20)22(26-13)28-12-14(10-17(28)23(30)31)11-19(29)27-15-6-8-24-9-7-15/h2-9,14,17H,10-12H2,1H3,(H,30,31)(H,24,27,29)/f/h27,30H

InChI_3D 1S/C23H21N5O4/c1-13-25-20-16-4-2-3-5-18(16)32-21(20)22(26-13)28-12-14(10-17(28)23(30)31)11-19(29)27-15-6-8-24-9-7-15/h2-9,14,17H,10-12H2,1H3,(H,30,31)(H,24,27,29)/t14-,17+/m1/s1

AuxInfo 1/1/N:22,1,2,3,4,5,6,7,8,18,23,19,15,21,11,9,20,12,17,10,13,14,16,24,25,26,28,27,30,29,32,31/E:(6,7)(8,9)(30,31)/F:22,1,2,3,4,5,6,7,8,18,23,19,15,21,11,9,20,12,17,10,13,14,16,24,25,26,28,27,30,32,29,31/E:(6,7)(8,9)/rA:53cCCCCCCCCCCCCCCCCCCCCCCCNNNNNOOOOHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;;;d5;s6;d3;s9;s5d6;d4s9;d10;s13;;;;;;s16s18;s18s19;s15;s17s21;s7d8;s10d15;d14s15;s14s19s20;s11s17;d16;d17;s12s13;s16;s1;s2;s3;s4;s5;s6;s7;s8;s18;s18;s19;s19;s20;s21;s22;s22;s22;s23;s23;s28;s32;/rC:-.3205,-.9605,0;;-1.3124,-1.1604,0;-.6715,.7607,0;-10.0715,.8626,0;-10.2368,2.5897,0;-11.0721,.7668,0;-11.2374,2.4939,0;-1.9803,-.4068,0;-2.9803,-.4033,0;-9.6589,1.7736,0;-1.6599,.5538,0;-3.2868,.5554,0;-4.2648,.7681,0;-4.6369,-.9329,0;-2.6664,3.6881,0;-8.2483,2.7786,0;-4.5559,3.3428,0;-5.5209,2.0392,0;-3.9766,2.5279,0;-5.5108,3.0407,0;-5.3103,-1.6722,0;-7.2528,2.8739,0;-11.6601,1.582,0;-3.6518,-1.1492,0;-4.9434,.0258,0;-4.568,1.721,0;-8.6634,1.8689,0;-1.7179,3.3712,0;-8.8285,3.593,0;-2.4768,1.1478,0;-2.8662,4.6679,0;.0106,-1.3351,0;.49,.0996,0;-1.4713,-1.6345,0;-.5139,1.2352,0;-9.7807,.4558,0;-10.0286,3.0443,0;-11.2783,.3113,0;-11.5264,2.902,0;-4.7554,3.8013,0;-4.1206,3.5888,0;-5.6291,1.551,0;-6.0176,2.0961,0;-3.6071,2.191,0;-5.6106,3.5306,0;-5.6799,-1.3355,0;-4.9406,-2.0089,0;-5.6469,-2.0419,0;-7.3005,3.3716,0;-7.2052,2.3762,0;-8.3733,1.4616,0;-2.4919,4.9994,0;

Duplicates CHEMBL5190467

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190250-0005190499/CHEMBL5190467.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190250-0005190499/CHEMBL5190467.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190250-0005190499/CHEMBL5190467.sdf

Formula	C₂₃H₂₁N₅O₄
MW	431.45
InChIKey	YCQPLARUWCECQR-IGBJZSFZNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	53
Number_Heavy_Atoms	32
Number_Rings	5
Number_Bonds	57
Rotat_Bonds	7
Unbranched_Chain	1
Chiral_Centers	2
ONatoms	9
HB_Donor	2
HB_Acceptor	6
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	9
Lipinski_Violations	0
XLogP3	0
XLogP	-0.92
logP	3.5257
PSA	121.45
MR	121.933
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-50.23656
PM7_Total_Energy_ev	-5219.80122
PM7_Electronic_Energy_ev	-44350.8098
PM7_Dipole_Debye	5.28046
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.589
PM7_LUMO_Energy_ev	-0.723
PM7_COSMO_Area_square_ang	432.5
PM7_COSMO_Volue_cubic_ang	491.86
PM7_Electron_Affinity_ev	0.723
PM7_Ionization_Energy_ev	8.589
PM7_Energy_Gap_ev	7.866
PM7_Global_Hardness_ev	3.933
PM7_Global_Softness_ev	0.25425883549453343
PM7_Chemical_Potential_ev	-4.656
PM7_Electronigativity_ev	4.656
PM7_Back_Donation_Energy_ev	-0.98325
PM7_Electrophilicity_ev	2.7559542334096108
OPENEYE_Name	(2~{S},4~{R})-1-(2-methylbenzofuro[3,2-d]pyrimidin-4-yl)-4-[2-oxo-2-(4-pyridylamino)ethyl]pyrrolidine-2-carboxylic acid
SMILES	c1ccc2c(c1)c3c(o2)c(nc(n3)C)N4CC(CC4C(=O)O)CC(=O)Nc5ccncc5
Canonical_SMILES	O=C(C[C@H]1C[C@H](N(C1)c1nc(C)nc2c1oc1c2cccc1)C(=O)O)Nc1ccncc1
InChI	1/C23H21N5O4/c1-13-25-20-16-4-2-3-5-18(16)32-21(20)22(26-13)28-12-14(10-17(28)23(30)31)11-19(29)27-15-6-8-24-9-7-15/h2-9,14,17H,10-12H2,1H3,(H,30,31)(H,24,27,29)/f/h27,30H
InChI_3D	1S/C23H21N5O4/c1-13-25-20-16-4-2-3-5-18(16)32-21(20)22(26-13)28-12-14(10-17(28)23(30)31)11-19(29)27-15-6-8-24-9-7-15/h2-9,14,17H,10-12H2,1H3,(H,30,31)(H,24,27,29)/t14-,17+/m1/s1
AuxInfo	1/1/N:22,1,2,3,4,5,6,7,8,18,23,19,15,21,11,9,20,12,17,10,13,14,16,24,25,26,28,27,30,29,32,31/E:(6,7)(8,9)(30,31)/F:22,1,2,3,4,5,6,7,8,18,23,19,15,21,11,9,20,12,17,10,13,14,16,24,25,26,28,27,30,32,29,31/E:(6,7)(8,9)/rA:53cCCCCCCCCCCCCCCCCCCCCCCCNNNNNOOOOHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;;;d5;s6;d3;s9;s5d6;d4s9;d10;s13;;;;;;s16s18;s18s19;s15;s17s21;s7d8;s10d15;d14s15;s14s19s20;s11s17;d16;d17;s12s13;s16;s1;s2;s3;s4;s5;s6;s7;s8;s18;s18;s19;s19;s20;s21;s22;s22;s22;s23;s23;s28;s32;/rC:-.3205,-.9605,0;;-1.3124,-1.1604,0;-.6715,.7607,0;-10.0715,.8626,0;-10.2368,2.5897,0;-11.0721,.7668,0;-11.2374,2.4939,0;-1.9803,-.4068,0;-2.9803,-.4033,0;-9.6589,1.7736,0;-1.6599,.5538,0;-3.2868,.5554,0;-4.2648,.7681,0;-4.6369,-.9329,0;-2.6664,3.6881,0;-8.2483,2.7786,0;-4.5559,3.3428,0;-5.5209,2.0392,0;-3.9766,2.5279,0;-5.5108,3.0407,0;-5.3103,-1.6722,0;-7.2528,2.8739,0;-11.6601,1.582,0;-3.6518,-1.1492,0;-4.9434,.0258,0;-4.568,1.721,0;-8.6634,1.8689,0;-1.7179,3.3712,0;-8.8285,3.593,0;-2.4768,1.1478,0;-2.8662,4.6679,0;.0106,-1.3351,0;.49,.0996,0;-1.4713,-1.6345,0;-.5139,1.2352,0;-9.7807,.4558,0;-10.0286,3.0443,0;-11.2783,.3113,0;-11.5264,2.902,0;-4.7554,3.8013,0;-4.1206,3.5888,0;-5.6291,1.551,0;-6.0176,2.0961,0;-3.6071,2.191,0;-5.6106,3.5306,0;-5.6799,-1.3355,0;-4.9406,-2.0089,0;-5.6469,-2.0419,0;-7.3005,3.3716,0;-7.2052,2.3762,0;-8.3733,1.4616,0;-2.4919,4.9994,0;
Duplicates	CHEMBL5190467
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190250-0005190499/CHEMBL5190467.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190250-0005190499/CHEMBL5190467.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190250-0005190499/CHEMBL5190467.sdf