CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5186817_t1 (2528681)

Formula C₂₃H₂₁F₂N₅O₂

MW 437.45

InChIKey AYPUTLHHEOOTTJ-PKRZOPRNNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 53

Number_Heavy_Atoms 32

Number_Rings 5

Number_Bonds 57

Rotat_Bonds 6

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 7

HB_Donor 4

HB_Acceptor 4

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP 2.68

logP 4.4514

PSA 97.3

MR 121.418

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -38.02142

PM7_Total_Energy_ev -5559.2411

PM7_Electronic_Energy_ev -44607.5539

PM7_Dipole_Debye 5.12021

PM7_Point_Group C1

PM7_HOMO_Energy_ev -7.61

PM7_LUMO_Energy_ev -0.561

PM7_COSMO_Area_square_ang 429.2

PM7_COSMO_Volue_cubic_ang 486.89

PM7_Electron_Affinity_ev 0.561

PM7_Ionization_Energy_ev 7.61

PM7_Energy_Gap_ev 7.049

PM7_Global_Hardness_ev 3.5245

PM7_Global_Softness_ev 0.2837281883955171

PM7_Chemical_Potential_ev -4.0855

PM7_Electronigativity_ev 4.0855

PM7_Back_Donation_Energy_ev -0.881125

PM7_Electrophilicity_ev 2.367897609590013

OPENEYE_Name 2-(2,6-difluorophenyl)-4-[[5-(4-hydroxy-1-piperidyl)-2-pyridyl]amino]-6~{H}-pyrrolo[3,4-b]pyridin-5-ol

SMILES c1cc(c(c(c1)F)c2cc(c3c(n2)c[nH]c3O)Nc4ccc(cn4)N5CCC(CC5)O)F

Canonical_SMILES OC1CCN(CC1)c1ccc(nc1)Nc1cc(nc2c1c(O)[nH]c2)c1c(F)cccc1F

InChI 1/C23H21F2N5O2/c24-15-2-1-3-16(25)21(15)17-10-18(22-19(28-17)12-27-23(22)32)29-20-5-4-13(11-26-20)30-8-6-14(31)7-9-30/h1-5,10-12,14,27,31-32H,6-9H2,(H,26,29)/f/h29H

InChI_3D 1S/C23H21F2N5O2/c24-15-2-1-3-16(25)21(15)17-10-18(22-19(28-17)12-27-23(22)32)29-20-5-4-13(11-26-20)30-8-6-14(31)7-9-30/h1-5,10-12,14,27,31-32H,6-9H2,(H,26,29)

AuxInfo 1/1/N:1,3,4,2,5,19,20,21,22,6,7,18,10,23,12,13,14,11,15,16,8,9,17,31,32,24,26,25,28,27,30,29/E:(2,3)(6,7)(8,9)(15,16)(24,25)/F:m/E:m/rA:53nCCCCCCCCCCCCCCCCCCCCCCCNNNNNOOFFHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s1;d2;;;;;s2d7;d6s9;s3d8;d4s8;s6s8;s9;s5;d9;d15;;;s19;s20;s19s20;s7d16;d14s15;s17s18;s10s21s22;s11s16;s17;s23;s12;s13;s1;s2;s3;s4;s5;s6;s7;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s26;s28;s29;s30;/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;-3.4637,5.0336,0;-4.3378,3.5349,0;-2.5954,4.5272,0;-3.4695,3.0284,0;-4.3305,4.5349,0;-.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;-6.0555,4.2402,0;.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;2.8483,-1.7939,0;-3.7841,5.4174,0;-3.141,5.4155,0;-4.5113,3.0659,0;-4.8296,3.6248,0;-2.4232,4.9966,0;-2.103,4.4401,0;-3.1513,2.6428,0;-3.7933,2.6475,0;-4.4999,5.0053,0;3.7858,-.5036,0;1.301,1.7579,0;2.6683,1.6336,0;-6.3748,4.625,0;

Duplicates CHEMBL5186817_t1

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186750-0005186999/CHEMBL5186817_t1.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186750-0005186999/CHEMBL5186817_t1.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186750-0005186999/CHEMBL5186817_t1.sdf

Formula	C₂₃H₂₁F₂N₅O₂
MW	437.45
InChIKey	AYPUTLHHEOOTTJ-PKRZOPRNNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	53
Number_Heavy_Atoms	32
Number_Rings	5
Number_Bonds	57
Rotat_Bonds	6
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	7
HB_Donor	4
HB_Acceptor	4
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	2.68
logP	4.4514
PSA	97.3
MR	121.418
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-38.02142
PM7_Total_Energy_ev	-5559.2411
PM7_Electronic_Energy_ev	-44607.5539
PM7_Dipole_Debye	5.12021
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-7.61
PM7_LUMO_Energy_ev	-0.561
PM7_COSMO_Area_square_ang	429.2
PM7_COSMO_Volue_cubic_ang	486.89
PM7_Electron_Affinity_ev	0.561
PM7_Ionization_Energy_ev	7.61
PM7_Energy_Gap_ev	7.049
PM7_Global_Hardness_ev	3.5245
PM7_Global_Softness_ev	0.2837281883955171
PM7_Chemical_Potential_ev	-4.0855
PM7_Electronigativity_ev	4.0855
PM7_Back_Donation_Energy_ev	-0.881125
PM7_Electrophilicity_ev	2.367897609590013
OPENEYE_Name	2-(2,6-difluorophenyl)-4-[[5-(4-hydroxy-1-piperidyl)-2-pyridyl]amino]-6~{H}-pyrrolo[3,4-b]pyridin-5-ol
SMILES	c1cc(c(c(c1)F)c2cc(c3c(n2)c[nH]c3O)Nc4ccc(cn4)N5CCC(CC5)O)F
Canonical_SMILES	OC1CCN(CC1)c1ccc(nc1)Nc1cc(nc2c1c(O)[nH]c2)c1c(F)cccc1F
InChI	1/C23H21F2N5O2/c24-15-2-1-3-16(25)21(15)17-10-18(22-19(28-17)12-27-23(22)32)29-20-5-4-13(11-26-20)30-8-6-14(31)7-9-30/h1-5,10-12,14,27,31-32H,6-9H2,(H,26,29)/f/h29H
InChI_3D	1S/C23H21F2N5O2/c24-15-2-1-3-16(25)21(15)17-10-18(22-19(28-17)12-27-23(22)32)29-20-5-4-13(11-26-20)30-8-6-14(31)7-9-30/h1-5,10-12,14,27,31-32H,6-9H2,(H,26,29)
AuxInfo	1/1/N:1,3,4,2,5,19,20,21,22,6,7,18,10,23,12,13,14,11,15,16,8,9,17,31,32,24,26,25,28,27,30,29/E:(2,3)(6,7)(8,9)(15,16)(24,25)/F:m/E:m/rA:53nCCCCCCCCCCCCCCCCCCCCCCCNNNNNOOFFHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s1;d2;;;;;s2d7;d6s9;s3d8;d4s8;s6s8;s9;s5;d9;d15;;;s19;s20;s19s20;s7d16;d14s15;s17s18;s10s21s22;s11s16;s17;s23;s12;s13;s1;s2;s3;s4;s5;s6;s7;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s26;s28;s29;s30;/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;-3.4637,5.0336,0;-4.3378,3.5349,0;-2.5954,4.5272,0;-3.4695,3.0284,0;-4.3305,4.5349,0;-.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;-6.0555,4.2402,0;.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;2.8483,-1.7939,0;-3.7841,5.4174,0;-3.141,5.4155,0;-4.5113,3.0659,0;-4.8296,3.6248,0;-2.4232,4.9966,0;-2.103,4.4401,0;-3.1513,2.6428,0;-3.7933,2.6475,0;-4.4999,5.0053,0;3.7858,-.5036,0;1.301,1.7579,0;2.6683,1.6336,0;-6.3748,4.625,0;
Duplicates	CHEMBL5186817_t1
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186750-0005186999/CHEMBL5186817_t1.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186750-0005186999/CHEMBL5186817_t1.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186750-0005186999/CHEMBL5186817_t1.sdf