CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5197513_t1 (2540388)

Formula C₂₃H₁₉F₂N₅O₂

MW 435.44

InChIKey LUMFMMANKGYADL-PKRZOPRNNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 51

Number_Heavy_Atoms 32

Number_Rings 5

Number_Bonds 55

Rotat_Bonds 6

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 7

HB_Donor 3

HB_Acceptor 4

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP 2.93

logP 4.5992

PSA 94.14

MR 120.12

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -37.18701

PM7_Total_Energy_ev -5532.55189

PM7_Electronic_Energy_ev -44330.19469

PM7_Dipole_Debye 4.14626

PM7_Point_Group C1

PM7_HOMO_Energy_ev -7.924

PM7_LUMO_Energy_ev -0.854

PM7_COSMO_Area_square_ang 425.06

PM7_COSMO_Volue_cubic_ang 479.02

PM7_Electron_Affinity_ev 0.854

PM7_Ionization_Energy_ev 7.924

PM7_Energy_Gap_ev 7.07

PM7_Global_Hardness_ev 3.535

PM7_Global_Softness_ev 0.2828854314002829

PM7_Chemical_Potential_ev -4.389

PM7_Electronigativity_ev 4.389

PM7_Back_Donation_Energy_ev -0.88375

PM7_Electrophilicity_ev 2.7246564356435643

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

SMILES c1cc(c(c(c1)F)c2cc(c3c(n2)c[nH]c3O)Nc4ccc(cn4)C(=O)N5CCCC5)F

Canonical_SMILES O=C(c1ccc(nc1)Nc1cc(nc2c1c(O)[nH]c2)c1c(F)cccc1F)N1CCCC1

InChI 1/C23H19F2N5O2/c24-14-4-3-5-15(25)20(14)16-10-17(21-18(28-16)12-27-22(21)31)29-19-7-6-13(11-26-19)23(32)30-8-1-2-9-30/h3-7,10-12,27,31H,1-2,8-9H2,(H,26,29)/f/h29H

InChI_3D 1S/C23H19F2N5O2/c24-14-4-3-5-15(25)20(14)16-10-17(21-18(28-16)12-27-22(21)31)29-19-7-6-13(11-26-19)23(32)30-8-1-2-9-30/h3-7,10-12,27,31H,1-2,8-9H2,(H,26,29)

AuxInfo 1/1/N:20,21,1,3,4,2,5,22,23,6,7,19,10,12,13,14,11,15,16,8,9,17,18,31,32,24,26,25,28,27,29,30/E:(1,2)(4,5)(8,9)(14,15)(24,25)/F:m/E:m/rA:51nCCCCCCCCCCCCCCCCCCCCCCCNNNNNOOFFHHHHHHHHHHHHHHHHHHH/rB:;d1;s1;d2;;;;;s2d7;d6s9;s3d8;d4s8;s6s8;s9;s5;d9;s10;d15;;s20;s20;s21;s7d16;d14s15;s17s19;s18s22s23;s11s16;s17;d18;s12;s13;s1;s2;s3;s4;s5;s6;s7;s19;s20;s20;s21;s21;s22;s22;s23;s23;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;-3.2417,3.8999,0;2.6938,-1.3184,0;-5.6983,3.0755,0;-5.2027,2.2052,0;-5.0228,3.8129,0;-4.2213,2.4053,0;-.867,1.5028,0;.868,-1.5037,0;3.2858,-.5036,0;-4.1099,3.4037,0;.868,1.5079,0;3.0029,1.262,0;-3.2373,4.8999,0;.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;-6.1048,2.7844,0;-6.03,3.4496,0;-5.0517,1.7286,0;-5.6608,2.0049,0;-5.4254,4.1094,0;-4.7709,4.2447,0;-3.7213,2.4018,0;-4.1728,1.9076,0;3.7858,-.5036,0;1.301,1.7579,0;2.6683,1.6336,0;

Duplicates CHEMBL5197513_t1

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197500-0005197749/CHEMBL5197513_t1.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197500-0005197749/CHEMBL5197513_t1.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197500-0005197749/CHEMBL5197513_t1.sdf

Formula	C₂₃H₁₉F₂N₅O₂
MW	435.44
InChIKey	LUMFMMANKGYADL-PKRZOPRNNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	51
Number_Heavy_Atoms	32
Number_Rings	5
Number_Bonds	55
Rotat_Bonds	6
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	7
HB_Donor	3
HB_Acceptor	4
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	2.93
logP	4.5992
PSA	94.14
MR	120.12
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-37.18701
PM7_Total_Energy_ev	-5532.55189
PM7_Electronic_Energy_ev	-44330.19469
PM7_Dipole_Debye	4.14626
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-7.924
PM7_LUMO_Energy_ev	-0.854
PM7_COSMO_Area_square_ang	425.06
PM7_COSMO_Volue_cubic_ang	479.02
PM7_Electron_Affinity_ev	0.854
PM7_Ionization_Energy_ev	7.924
PM7_Energy_Gap_ev	7.07
PM7_Global_Hardness_ev	3.535
PM7_Global_Softness_ev	0.2828854314002829
PM7_Chemical_Potential_ev	-4.389
PM7_Electronigativity_ev	4.389
PM7_Back_Donation_Energy_ev	-0.88375
PM7_Electrophilicity_ev	2.7246564356435643
OPENEYE_Name	[6-[[2-(2,6-difluorophenyl)-5-hydroxy-6~{H}-pyrrolo[3,4-b]pyridin-4-yl]amino]-3-pyridyl]-pyrrolidin-1-yl-methanone
SMILES	c1cc(c(c(c1)F)c2cc(c3c(n2)c[nH]c3O)Nc4ccc(cn4)C(=O)N5CCCC5)F
Canonical_SMILES	O=C(c1ccc(nc1)Nc1cc(nc2c1c(O)[nH]c2)c1c(F)cccc1F)N1CCCC1
InChI	1/C23H19F2N5O2/c24-14-4-3-5-15(25)20(14)16-10-17(21-18(28-16)12-27-22(21)31)29-19-7-6-13(11-26-19)23(32)30-8-1-2-9-30/h3-7,10-12,27,31H,1-2,8-9H2,(H,26,29)/f/h29H
InChI_3D	1S/C23H19F2N5O2/c24-14-4-3-5-15(25)20(14)16-10-17(21-18(28-16)12-27-22(21)31)29-19-7-6-13(11-26-19)23(32)30-8-1-2-9-30/h3-7,10-12,27,31H,1-2,8-9H2,(H,26,29)
AuxInfo	1/1/N:20,21,1,3,4,2,5,22,23,6,7,19,10,12,13,14,11,15,16,8,9,17,18,31,32,24,26,25,28,27,29,30/E:(1,2)(4,5)(8,9)(14,15)(24,25)/F:m/E:m/rA:51nCCCCCCCCCCCCCCCCCCCCCCCNNNNNOOFFHHHHHHHHHHHHHHHHHHH/rB:;d1;s1;d2;;;;;s2d7;d6s9;s3d8;d4s8;s6s8;s9;s5;d9;s10;d15;;s20;s20;s21;s7d16;d14s15;s17s19;s18s22s23;s11s16;s17;d18;s12;s13;s1;s2;s3;s4;s5;s6;s7;s19;s20;s20;s21;s21;s22;s22;s23;s23;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;-3.2417,3.8999,0;2.6938,-1.3184,0;-5.6983,3.0755,0;-5.2027,2.2052,0;-5.0228,3.8129,0;-4.2213,2.4053,0;-.867,1.5028,0;.868,-1.5037,0;3.2858,-.5036,0;-4.1099,3.4037,0;.868,1.5079,0;3.0029,1.262,0;-3.2373,4.8999,0;.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;-6.1048,2.7844,0;-6.03,3.4496,0;-5.0517,1.7286,0;-5.6608,2.0049,0;-5.4254,4.1094,0;-4.7709,4.2447,0;-3.7213,2.4018,0;-4.1728,1.9076,0;3.7858,-.5036,0;1.301,1.7579,0;2.6683,1.6336,0;
Duplicates	CHEMBL5197513_t1
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197500-0005197749/CHEMBL5197513_t1.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197500-0005197749/CHEMBL5197513_t1.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197500-0005197749/CHEMBL5197513_t1.sdf