CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5192374_t1 (2534747)

Formula C₂₃H₁₉F₄N₅O

MW 457.44

InChIKey WNRKLCRPNPKPLD-VJSLDGLSNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 52

Number_Heavy_Atoms 33

Number_Rings 5

Number_Bonds 56

Rotat_Bonds 5

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 6

HB_Donor 3

HB_Acceptor 3

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 4.22

logP 5.7258

PSA 77.07

MR 120.396

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -98.70462

PM7_Total_Energy_ev -6168.72831

PM7_Electronic_Energy_ev -47630.9693

PM7_Dipole_Debye 6.41277

PM7_Point_Group C1

PM7_HOMO_Energy_ev -7.706

PM7_LUMO_Energy_ev -0.636

PM7_COSMO_Area_square_ang 431.07

PM7_COSMO_Volue_cubic_ang 491.73

PM7_Electron_Affinity_ev 0.636

PM7_Ionization_Energy_ev 7.706

PM7_Energy_Gap_ev 7.07

PM7_Global_Hardness_ev 3.535

PM7_Global_Softness_ev 0.2828854314002829

PM7_Chemical_Potential_ev -4.171

PM7_Electronigativity_ev 4.171

PM7_Back_Donation_Energy_ev -0.88375

PM7_Electrophilicity_ev 2.4607130127298444

OPENEYE_Name 2-(2,6-difluorophenyl)-4-[[5-(4,4-difluoro-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)(F)F)F

Canonical_SMILES Fc1cccc(c1c1cc(Nc2ccc(cn2)N2CCC(CC2)(F)F)c2c(n1)c[nH]c2O)F

InChI 1/C23H19F4N5O/c24-14-2-1-3-15(25)20(14)16-10-17(21-18(30-16)12-29-22(21)33)31-19-5-4-13(11-28-19)32-8-6-23(26,27)7-9-32/h1-5,10-12,29,33H,6-9H2,(H,28,31)/f/h31H

InChI_3D 1S/C23H19F4N5O/c24-14-2-1-3-15(25)20(14)16-10-17(21-18(30-16)12-29-22(21)33)31-19-5-4-13(11-28-19)32-8-6-23(26,27)7-9-32/h1-5,10-12,29,33H,6-9H2,(H,28,31)

AuxInfo 1/1/N:1,3,4,2,5,19,20,21,22,6,7,18,10,12,13,14,11,15,16,8,9,17,23,30,31,32,33,24,26,25,28,27,29/E:(2,3)(6,7)(8,9)(14,15)(24,25)(26,27)/F:m/E:m/rA:52nCCCCCCCCCCCCCCCCCCCCCCCNNNNNOFFFFHHHHHHHHHHHHHHHHHHH/rB:;d1;s1;d2;;;;;s2d7;d6s9;s3d8;d4s8;s6s8;s9;s5;d9;d15;;;s19;s20;s19s20;s7d16;d14s15;s17s18;s10s21s22;s11s16;s17;s12;s13;s23;s23;s1;s2;s3;s4;s5;s6;s7;s18;s19;s19;s20;s20;s21;s21;s22;s22;s26;s28;s29;/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;.0065,-3.0097,0;-1.7394,-.0031,0;-5.3162,4.3665,0;-4.6693,5.4757,0;-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;3.7858,-.5036,0;1.301,1.7579,0;2.6683,1.6336,0;

Duplicates CHEMBL5192374_t1

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192250-0005192499/CHEMBL5192374_t1.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192250-0005192499/CHEMBL5192374_t1.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192250-0005192499/CHEMBL5192374_t1.sdf

Formula	C₂₃H₁₉F₄N₅O
MW	457.44
InChIKey	WNRKLCRPNPKPLD-VJSLDGLSNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	52
Number_Heavy_Atoms	33
Number_Rings	5
Number_Bonds	56
Rotat_Bonds	5
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	6
HB_Donor	3
HB_Acceptor	3
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	4.22
logP	5.7258
PSA	77.07
MR	120.396
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-98.70462
PM7_Total_Energy_ev	-6168.72831
PM7_Electronic_Energy_ev	-47630.9693
PM7_Dipole_Debye	6.41277
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-7.706
PM7_LUMO_Energy_ev	-0.636
PM7_COSMO_Area_square_ang	431.07
PM7_COSMO_Volue_cubic_ang	491.73
PM7_Electron_Affinity_ev	0.636
PM7_Ionization_Energy_ev	7.706
PM7_Energy_Gap_ev	7.07
PM7_Global_Hardness_ev	3.535
PM7_Global_Softness_ev	0.2828854314002829
PM7_Chemical_Potential_ev	-4.171
PM7_Electronigativity_ev	4.171
PM7_Back_Donation_Energy_ev	-0.88375
PM7_Electrophilicity_ev	2.4607130127298444
OPENEYE_Name	2-(2,6-difluorophenyl)-4-[[5-(4,4-difluoro-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)(F)F)F
Canonical_SMILES	Fc1cccc(c1c1cc(Nc2ccc(cn2)N2CCC(CC2)(F)F)c2c(n1)c[nH]c2O)F
InChI	1/C23H19F4N5O/c24-14-2-1-3-15(25)20(14)16-10-17(21-18(30-16)12-29-22(21)33)31-19-5-4-13(11-28-19)32-8-6-23(26,27)7-9-32/h1-5,10-12,29,33H,6-9H2,(H,28,31)/f/h31H
InChI_3D	1S/C23H19F4N5O/c24-14-2-1-3-15(25)20(14)16-10-17(21-18(30-16)12-29-22(21)33)31-19-5-4-13(11-28-19)32-8-6-23(26,27)7-9-32/h1-5,10-12,29,33H,6-9H2,(H,28,31)
AuxInfo	1/1/N:1,3,4,2,5,19,20,21,22,6,7,18,10,12,13,14,11,15,16,8,9,17,23,30,31,32,33,24,26,25,28,27,29/E:(2,3)(6,7)(8,9)(14,15)(24,25)(26,27)/F:m/E:m/rA:52nCCCCCCCCCCCCCCCCCCCCCCCNNNNNOFFFFHHHHHHHHHHHHHHHHHHH/rB:;d1;s1;d2;;;;;s2d7;d6s9;s3d8;d4s8;s6s8;s9;s5;d9;d15;;;s19;s20;s19s20;s7d16;d14s15;s17s18;s10s21s22;s11s16;s17;s12;s13;s23;s23;s1;s2;s3;s4;s5;s6;s7;s18;s19;s19;s20;s20;s21;s21;s22;s22;s26;s28;s29;/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;.0065,-3.0097,0;-1.7394,-.0031,0;-5.3162,4.3665,0;-4.6693,5.4757,0;-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;3.7858,-.5036,0;1.301,1.7579,0;2.6683,1.6336,0;
Duplicates	CHEMBL5192374_t1
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192250-0005192499/CHEMBL5192374_t1.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192250-0005192499/CHEMBL5192374_t1.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192250-0005192499/CHEMBL5192374_t1.sdf