CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5188608_t0 (2530595)

Formula C₂₂H₁₉F₂N₅O₂

MW 423.42

InChIKey KLZVSYSRODCTRH-SKKVRFOWNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 50

Number_Heavy_Atoms 31

Number_Rings 5

Number_Bonds 54

Rotat_Bonds 4

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 7

HB_Donor 2

HB_Acceptor 3

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP 1.36

logP 3.7122

PSA 79.38

MR 117.611

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -53.77662

PM7_Total_Energy_ev -5410.17854

PM7_Electronic_Energy_ev -42491.92094

PM7_Dipole_Debye 2.37033

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.095

PM7_LUMO_Energy_ev -0.958

PM7_COSMO_Area_square_ang 411.91

PM7_COSMO_Volue_cubic_ang 461.42

PM7_Electron_Affinity_ev 0.958

PM7_Ionization_Energy_ev 8.095

PM7_Energy_Gap_ev 7.137

PM7_Global_Hardness_ev 3.5685

PM7_Global_Softness_ev 0.28022978842650975

PM7_Chemical_Potential_ev -4.5265

PM7_Electronigativity_ev 4.5265

PM7_Back_Donation_Energy_ev -0.892125

PM7_Electrophilicity_ev 2.8708424057727338

OPENEYE_Name 2-(2,6-difluorophenyl)-4-[(5-morpholino-2-pyridyl)amino]-6,7-dihydropyrrolo[3,4-b]pyridin-5-one

SMILES c1cc(c(c(c1)F)c2cc(c3c(n2)CNC3=O)Nc4ccc(cn4)N5CCOCC5)F

Canonical_SMILES O=C1NCc2c1c(Nc1ccc(cn1)N1CCOCC1)cc(n2)c1c(F)cccc1F

InChI 1/C22H19F2N5O2/c23-14-2-1-3-15(24)20(14)16-10-17(21-18(27-16)12-26-22(21)30)28-19-5-4-13(11-25-19)29-6-8-31-9-7-29/h1-5,10-11H,6-9,12H2,(H,26,30)(H,25,27,28)/f/h26,28H

InChI_3D 1S/C22H19F2N5O2/c23-14-2-1-3-15(24)20(14)16-10-17(21-18(27-16)12-26-22(21)30)28-19-5-4-13(11-25-19)29-6-8-31-9-7-29/h1-5,10-11H,6-9,12H2,(H,26,30)(H,25,27,28)

AuxInfo 1/1/N:1,3,4,2,5,19,20,21,22,6,7,18,10,12,13,14,11,15,16,8,9,17,30,31,23,25,24,27,26,28,29/E:(2,3)(6,7)(8,9)(14,15)(23,24)/F:m/E:m/rA:50nCCCCCCCCCCCCCCCCCCCCCCNNNNNOOFFHHHHHHHHHHHHHHHHHHH/rB:;d1;s1;d2;;;;;s2d7;d6s9;s3d8;d4s8;s6s8;d9;s5;s9;s15;;;s19;s20;s7d16;d14s15;s17s18;s10s19s20;s11s16;d17;s21s22;s12;s13;s1;s2;s3;s4;s5;s6;s7;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s25;s27;/rC:-2.5959,-2.5198,0;-.8611,3.5132,0;-1.7263,-3.0135,0;-2.6003,-1.5146,0;.0049,3.0131,0;;-1.733,2.013,0;-.8653,-1.507,0;1.736,0,0;-1.7301,3.0182,0;.868,.5079,0;-.8609,-2.5122,0;-1.735,-1.0031,0;0,-1.0058,0;1.736,-1.0071,0;.002,2.0079,0;2.6938,.311,0;2.6938,-1.3184,0;-3.4607,3.0233,0;-2.5866,4.522,0;-4.329,3.5297,0;-3.4549,5.0285,0;-.867,1.5028,0;.868,-1.5037,0;3.2858,-.5036,0;-2.5939,3.522,0;.868,1.5079,0;3.0029,1.262,0;-4.3305,4.5349,0;.0065,-3.0097,0;-1.7394,-.0031,0;-3.0275,-2.7723,0;-.8596,4.0132,0;-1.7241,-3.5135,0;-3.0351,-1.2677,0;.4383,3.2624,0;-.4337,.2487,0;-2.1675,1.7656,0;3.1268,-1.5684,0;2.4904,-1.7752,0;-3.1402,2.6395,0;-3.7834,2.6414,0;-2.413,4.9909,0;-2.0947,4.4321,0;-4.5011,3.0603,0;-4.8213,3.6168,0;-3.7731,5.4141,0;-3.131,5.4094,0;3.7858,-.5036,0;1.301,1.7579,0;

Duplicates CHEMBL5188608_t0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188500-0005188749/CHEMBL5188608_t0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188500-0005188749/CHEMBL5188608_t0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188500-0005188749/CHEMBL5188608_t0.sdf

Formula	C₂₂H₁₉F₂N₅O₂
MW	423.42
InChIKey	KLZVSYSRODCTRH-SKKVRFOWNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	50
Number_Heavy_Atoms	31
Number_Rings	5
Number_Bonds	54
Rotat_Bonds	4
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	7
HB_Donor	2
HB_Acceptor	3
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	1.36
logP	3.7122
PSA	79.38
MR	117.611
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-53.77662
PM7_Total_Energy_ev	-5410.17854
PM7_Electronic_Energy_ev	-42491.92094
PM7_Dipole_Debye	2.37033
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.095
PM7_LUMO_Energy_ev	-0.958
PM7_COSMO_Area_square_ang	411.91
PM7_COSMO_Volue_cubic_ang	461.42
PM7_Electron_Affinity_ev	0.958
PM7_Ionization_Energy_ev	8.095
PM7_Energy_Gap_ev	7.137
PM7_Global_Hardness_ev	3.5685
PM7_Global_Softness_ev	0.28022978842650975
PM7_Chemical_Potential_ev	-4.5265
PM7_Electronigativity_ev	4.5265
PM7_Back_Donation_Energy_ev	-0.892125
PM7_Electrophilicity_ev	2.8708424057727338
OPENEYE_Name	2-(2,6-difluorophenyl)-4-[(5-morpholino-2-pyridyl)amino]-6,7-dihydropyrrolo[3,4-b]pyridin-5-one
SMILES	c1cc(c(c(c1)F)c2cc(c3c(n2)CNC3=O)Nc4ccc(cn4)N5CCOCC5)F
Canonical_SMILES	O=C1NCc2c1c(Nc1ccc(cn1)N1CCOCC1)cc(n2)c1c(F)cccc1F
InChI	1/C22H19F2N5O2/c23-14-2-1-3-15(24)20(14)16-10-17(21-18(27-16)12-26-22(21)30)28-19-5-4-13(11-25-19)29-6-8-31-9-7-29/h1-5,10-11H,6-9,12H2,(H,26,30)(H,25,27,28)/f/h26,28H
InChI_3D	1S/C22H19F2N5O2/c23-14-2-1-3-15(24)20(14)16-10-17(21-18(27-16)12-26-22(21)30)28-19-5-4-13(11-25-19)29-6-8-31-9-7-29/h1-5,10-11H,6-9,12H2,(H,26,30)(H,25,27,28)
AuxInfo	1/1/N:1,3,4,2,5,19,20,21,22,6,7,18,10,12,13,14,11,15,16,8,9,17,30,31,23,25,24,27,26,28,29/E:(2,3)(6,7)(8,9)(14,15)(23,24)/F:m/E:m/rA:50nCCCCCCCCCCCCCCCCCCCCCCNNNNNOOFFHHHHHHHHHHHHHHHHHHH/rB:;d1;s1;d2;;;;;s2d7;d6s9;s3d8;d4s8;s6s8;d9;s5;s9;s15;;;s19;s20;s7d16;d14s15;s17s18;s10s19s20;s11s16;d17;s21s22;s12;s13;s1;s2;s3;s4;s5;s6;s7;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s25;s27;/rC:-2.5959,-2.5198,0;-.8611,3.5132,0;-1.7263,-3.0135,0;-2.6003,-1.5146,0;.0049,3.0131,0;;-1.733,2.013,0;-.8653,-1.507,0;1.736,0,0;-1.7301,3.0182,0;.868,.5079,0;-.8609,-2.5122,0;-1.735,-1.0031,0;0,-1.0058,0;1.736,-1.0071,0;.002,2.0079,0;2.6938,.311,0;2.6938,-1.3184,0;-3.4607,3.0233,0;-2.5866,4.522,0;-4.329,3.5297,0;-3.4549,5.0285,0;-.867,1.5028,0;.868,-1.5037,0;3.2858,-.5036,0;-2.5939,3.522,0;.868,1.5079,0;3.0029,1.262,0;-4.3305,4.5349,0;.0065,-3.0097,0;-1.7394,-.0031,0;-3.0275,-2.7723,0;-.8596,4.0132,0;-1.7241,-3.5135,0;-3.0351,-1.2677,0;.4383,3.2624,0;-.4337,.2487,0;-2.1675,1.7656,0;3.1268,-1.5684,0;2.4904,-1.7752,0;-3.1402,2.6395,0;-3.7834,2.6414,0;-2.413,4.9909,0;-2.0947,4.4321,0;-4.5011,3.0603,0;-4.8213,3.6168,0;-3.7731,5.4141,0;-3.131,5.4094,0;3.7858,-.5036,0;1.301,1.7579,0;
Duplicates	CHEMBL5188608_t0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188500-0005188749/CHEMBL5188608_t0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188500-0005188749/CHEMBL5188608_t0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188500-0005188749/CHEMBL5188608_t0.sdf