CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5186632 (2528489)

Formula C₂₆H₂₆FN₃O₂

MW 431.51

InChIKey XJHGMEVMQSBNIZ-PKRZOPRNNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 58

Number_Heavy_Atoms 32

Number_Rings 6

Number_Bonds 63

Rotat_Bonds 5

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 5

HB_Donor 1

HB_Acceptor 3

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 4.66

logP 4.6734

PSA 63.99

MR 121.665

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -80.94737

PM7_Total_Energy_ev -5160.25251

PM7_Electronic_Energy_ev -46078.55262

PM7_Dipole_Debye 3.68551

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.258

PM7_LUMO_Energy_ev -1.478

PM7_COSMO_Area_square_ang 418.28

PM7_COSMO_Volue_cubic_ang 502

PM7_Electron_Affinity_ev 1.478

PM7_Ionization_Energy_ev 9.258

PM7_Energy_Gap_ev 7.78

PM7_Global_Hardness_ev 3.89

PM7_Global_Softness_ev 0.2570694087403599

PM7_Chemical_Potential_ev -5.368

PM7_Electronigativity_ev 5.368

PM7_Back_Donation_Energy_ev -0.9725

PM7_Electrophilicity_ev 3.703782005141388

OPENEYE_Name ~{N}-(1-adamantyl)-1-[(4-fluorophenyl)methyl]-2-oxo-1,8-naphthyridine-3-carboxamide

SMILES c1cc2c(nc1)n(c(=O)c(c2)C(=O)NC34CC5CC(C3)CC(C5)C4)Cc6ccc(cc6)F

Canonical_SMILES Fc1ccc(cc1)Cn1c(=O)c(cc2c1nccc2)C(=O)N[C@]12C[C@H]3C[C@@H](C2)C[C@@H](C1)C3

InChI 1/C26H26FN3O2/c27-21-5-3-16(4-6-21)15-30-23-20(2-1-7-28-23)11-22(25(30)32)24(31)29-26-12-17-8-18(13-26)10-19(9-17)14-26/h1-7,11,17-19H,8-10,12-15H2,(H,29,31)/f/h29H

InChI_3D 1S/C26H26FN3O2/c27-21-5-3-16(4-6-21)15-30-23-20(2-1-7-28-23)11-22(25(30)32)24(31)29-26-12-17-8-18(13-26)10-19(9-17)14-26/h1-7,11,17-19H,8-10,12-15H2,(H,29,31)/t17-,18+,19-,26-

AuxInfo 1/1/N:1,2,3,4,5,6,7,16,17,18,12,19,20,21,26,9,22,23,24,8,10,13,11,15,14,25,32,27,29,28,31,30/E:(3,4)(5,6)(8,9,10)(12,13,14)(17,18,19)/F:m/E:m/rA:58nCCCCCCCCCCCCCCCCCCCCCCCCCCNNNOOFHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;d3;s4;s1;s2;s3d4;s5d6;d8;s8;d12;s13;s13;;;;;;;s16s17s19;s16s18s20;s17s18s21;s19s20s21;s9;d7s11;s11s14s26;s15s25;d14;d15;s10;s1;s2;s3;s4;s5;s6;s7;s12;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s23;s24;s26;s26;s29;/rC:;.8707,-.4993,0;1.7523,4.0125,0;3.4873,4.0075,0;1.7552,5.0177,0;3.4902,5.0127,0;0,1.0089,0;1.7371,0,0;2.6183,3.5125,0;2.6242,5.5229,0;1.7414,1.0089,0;2.6039,-.5053,0;3.4805,-.0073,0;3.4848,1.0014,0;4.3437,-.5122,0;7.2189,-3.1997,0;8.2961,-1.4444,0;7.5886,-1.3633,0;6.4826,-1.5852,0;5.9079,-1.5177,0;6.9064,.1489,0;7.471,-2.1253,0;6.8362,-2.022,0;7.8504,-.3797,0;6.0757,-.5219,0;2.6154,2.5125,0;.8707,1.5185,0;2.6125,1.5125,0;5.2125,-.017,0;4.3535,1.4968,0;4.3381,-1.5121,0;2.6271,6.5229,0;-.4326,-.2506,0;.8712,-.9993,0;1.3189,3.7632,0;3.9192,3.7556,0;1.3222,5.2677,0;3.9247,5.2601,0;-.4338,1.2576,0;2.6011,-1.0053,0;7.6392,-3.4706,0;6.8228,-3.5048,0;8.7363,-1.2072,0;8.5752,-1.8593,0;8.0875,-1.3302,0;7.7799,-1.8253,0;6.3776,-2.074,0;5.9841,-1.6236,0;5.719,-1.9806,0;5.427,-1.3809,0;6.5455,.495,0;7.2039,.5507,0;7.8957,-2.389,0;6.4517,-2.3417,0;8.2235,-.0468,0;3.1154,2.511,0;2.1154,2.514,0;5.2153,.483,0;

Duplicates CHEMBL5186632

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186500-0005186749/CHEMBL5186632.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186500-0005186749/CHEMBL5186632.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186500-0005186749/CHEMBL5186632.sdf

Formula	C₂₆H₂₆FN₃O₂
MW	431.51
InChIKey	XJHGMEVMQSBNIZ-PKRZOPRNNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	58
Number_Heavy_Atoms	32
Number_Rings	6
Number_Bonds	63
Rotat_Bonds	5
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	5
HB_Donor	1
HB_Acceptor	3
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	4.66
logP	4.6734
PSA	63.99
MR	121.665
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-80.94737
PM7_Total_Energy_ev	-5160.25251
PM7_Electronic_Energy_ev	-46078.55262
PM7_Dipole_Debye	3.68551
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.258
PM7_LUMO_Energy_ev	-1.478
PM7_COSMO_Area_square_ang	418.28
PM7_COSMO_Volue_cubic_ang	502
PM7_Electron_Affinity_ev	1.478
PM7_Ionization_Energy_ev	9.258
PM7_Energy_Gap_ev	7.78
PM7_Global_Hardness_ev	3.89
PM7_Global_Softness_ev	0.2570694087403599
PM7_Chemical_Potential_ev	-5.368
PM7_Electronigativity_ev	5.368
PM7_Back_Donation_Energy_ev	-0.9725
PM7_Electrophilicity_ev	3.703782005141388
OPENEYE_Name	~{N}-(1-adamantyl)-1-[(4-fluorophenyl)methyl]-2-oxo-1,8-naphthyridine-3-carboxamide
SMILES	c1cc2c(nc1)n(c(=O)c(c2)C(=O)NC34CC5CC(C3)CC(C5)C4)Cc6ccc(cc6)F
Canonical_SMILES	Fc1ccc(cc1)Cn1c(=O)c(cc2c1nccc2)C(=O)N[C@]12C[C@H]3C[C@@H](C2)C[C@@H](C1)C3
InChI	1/C26H26FN3O2/c27-21-5-3-16(4-6-21)15-30-23-20(2-1-7-28-23)11-22(25(30)32)24(31)29-26-12-17-8-18(13-26)10-19(9-17)14-26/h1-7,11,17-19H,8-10,12-15H2,(H,29,31)/f/h29H
InChI_3D	1S/C26H26FN3O2/c27-21-5-3-16(4-6-21)15-30-23-20(2-1-7-28-23)11-22(25(30)32)24(31)29-26-12-17-8-18(13-26)10-19(9-17)14-26/h1-7,11,17-19H,8-10,12-15H2,(H,29,31)/t17-,18+,19-,26-
AuxInfo	1/1/N:1,2,3,4,5,6,7,16,17,18,12,19,20,21,26,9,22,23,24,8,10,13,11,15,14,25,32,27,29,28,31,30/E:(3,4)(5,6)(8,9,10)(12,13,14)(17,18,19)/F:m/E:m/rA:58nCCCCCCCCCCCCCCCCCCCCCCCCCCNNNOOFHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;d3;s4;s1;s2;s3d4;s5d6;d8;s8;d12;s13;s13;;;;;;;s16s17s19;s16s18s20;s17s18s21;s19s20s21;s9;d7s11;s11s14s26;s15s25;d14;d15;s10;s1;s2;s3;s4;s5;s6;s7;s12;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s23;s24;s26;s26;s29;/rC:;.8707,-.4993,0;1.7523,4.0125,0;3.4873,4.0075,0;1.7552,5.0177,0;3.4902,5.0127,0;0,1.0089,0;1.7371,0,0;2.6183,3.5125,0;2.6242,5.5229,0;1.7414,1.0089,0;2.6039,-.5053,0;3.4805,-.0073,0;3.4848,1.0014,0;4.3437,-.5122,0;7.2189,-3.1997,0;8.2961,-1.4444,0;7.5886,-1.3633,0;6.4826,-1.5852,0;5.9079,-1.5177,0;6.9064,.1489,0;7.471,-2.1253,0;6.8362,-2.022,0;7.8504,-.3797,0;6.0757,-.5219,0;2.6154,2.5125,0;.8707,1.5185,0;2.6125,1.5125,0;5.2125,-.017,0;4.3535,1.4968,0;4.3381,-1.5121,0;2.6271,6.5229,0;-.4326,-.2506,0;.8712,-.9993,0;1.3189,3.7632,0;3.9192,3.7556,0;1.3222,5.2677,0;3.9247,5.2601,0;-.4338,1.2576,0;2.6011,-1.0053,0;7.6392,-3.4706,0;6.8228,-3.5048,0;8.7363,-1.2072,0;8.5752,-1.8593,0;8.0875,-1.3302,0;7.7799,-1.8253,0;6.3776,-2.074,0;5.9841,-1.6236,0;5.719,-1.9806,0;5.427,-1.3809,0;6.5455,.495,0;7.2039,.5507,0;7.8957,-2.389,0;6.4517,-2.3417,0;8.2235,-.0468,0;3.1154,2.511,0;2.1154,2.514,0;5.2153,.483,0;
Duplicates	CHEMBL5186632
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186500-0005186749/CHEMBL5186632.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186500-0005186749/CHEMBL5186632.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186500-0005186749/CHEMBL5186632.sdf