CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5190697_p0 (2532945)

Formula C₂₃H₂₄FN₅O₆

MW 485.47

InChIKey UUDUJNFXGHTWOJ-LBOYIXSDNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 59

Number_Heavy_Atoms 35

Number_Rings 5

Number_Bonds 63

Rotat_Bonds 8

Unbranched_Chain 2

Chiral_Centers 1

ONatoms 11

HB_Donor 3

HB_Acceptor 5

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 8

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 11

Lipinski_Violations 1

XLogP3 0

XLogP -0.04

logP 1.467

PSA 136.95

MR 122.916

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -172.29966

PM7_Total_Energy_ev -6315.56498

PM7_Electronic_Energy_ev -52533.22837

PM7_Dipole_Debye 5.19926

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.306

PM7_LUMO_Energy_ev -1.427

PM7_COSMO_Area_square_ang 462.45

PM7_COSMO_Volue_cubic_ang 538.71

PM7_Electron_Affinity_ev 1.427

PM7_Ionization_Energy_ev 9.306

PM7_Energy_Gap_ev 7.879

PM7_Global_Hardness_ev 3.9395

PM7_Global_Softness_ev 0.2538393197106232

PM7_Chemical_Potential_ev -5.3665

PM7_Electronigativity_ev 5.3665

PM7_Back_Donation_Energy_ev -0.984875

PM7_Electrophilicity_ev 3.655200184033507

OPENEYE_Name 6-[[[2-[(1~{S})-2-(3-fluoro-6-methoxy-1,5-naphthyridin-4-yl)-1-hydroxy-ethyl]-1,3-dioxan-5-yl]amino]methyl]-4~{H}-pyrido[3,2-b][1,4]oxazin-3-one

SMILES c1cc(nc2c1ncc(c2CC(C3OCC(CO3)NCc4ccc5c(n4)NC(=O)CO5)O)F)OC

Canonical_SMILES COc1ccc2c(n1)c(C[C@@H]([C@@H]1OC[C@H](CO1)NCc1ccc3c(n1)NC(=O)CO3)O)c(cn2)F

InChI 1/C23H24FN5O6/c1-32-20-5-3-16-21(29-20)14(15(24)8-26-16)6-17(30)23-34-9-13(10-35-23)25-7-12-2-4-18-22(27-12)28-19(31)11-33-18/h2-5,8,13,17,23,25,30H,6-7,9-11H2,1H3,(H,27,28,31)/f/h28H

InChI_3D 1S/C23H24FN5O6/c1-32-20-5-3-16-21(29-20)14(15(24)8-26-16)6-17(30)23-34-9-13(10-35-23)25-7-12-2-4-18-22(27-12)28-19(31)11-33-18/h2-5,8,13,17,23,25,30H,6-7,9-11H2,1H3,(H,27,28,31)/t13-,17-,23-/m0/s1

AuxInfo 1/1/N:20,3,1,2,4,21,22,5,16,17,15,11,18,6,10,7,23,9,14,13,8,12,19,35,28,24,26,27,25,33,29,34,30,31,32/E:(9,10)(34,35)/F:m/E:m/rA:59cCCCCCCCCCCCCCCCCCCCCCCCNNNNNOOOOOOFHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d2;d1;;;s1;d6s7;s2;d5s6;s3;d9;s4;;s14;;;s16s17;;;s6;s11;s19s21;s5d7;s8d13;d11s12;s12s14;s18s22;d14;s9s15;s16s19;s17s19;s23;s13s20;s10;s1;s2;s3;s4;s5;s15;s15;s16;s16;s17;s17;s18;s19;s20;s20;s20;s21;s21;s22;s22;s23;s27;s28;s33;/rC:.8707,.5096,0;7.3007,-9.6004,0;6.4331,-9.0916,0;;3.4848,-.0075,0;2.6039,-1.5142,0;1.7414,0,0;1.7371,-1.0089,0;7.2826,-10.6072,0;3.4805,-1.0162,0;5.5558,-9.5834,0;6.4036,-11.0983,0;0,-1.0089,0;7.2523,-12.6174,0;8.1313,-12.1262,0;4.2075,-5.8728,0;2.868,-6.9756,0;3.8549,-6.814,0;2.583,-5.2641,0;-.8638,-2.5102,0;2.5983,-2.5142,0;4.6955,-9.0736,0;2.5927,-3.5142,0;2.6125,.5036,0;.8707,-1.5082,0;5.546,-10.5839,0;6.3894,-12.0997,0;3.8351,-8.5639,0;7.2369,-13.6173,0;8.1476,-11.1172,0;3.5733,-5.0932,0;2.2303,-6.2053,0;1.5928,-3.5086,0;-.8653,-1.5102,0;4.3437,-1.5211,0;.8707,1.0096,0;7.7368,-9.3558,0;6.4379,-8.5917,0;-.4338,.2487,0;3.9191,.2402,0;8.625,-12.0469,0;8.2954,-12.5985,0;4.6377,-6.1277,0;4.534,-5.4941,0;2.4329,-7.222,0;3.0341,-7.4472,0;4.3463,-6.9059,0;2.0913,-5.1736,0;-.3638,-2.5094,0;-1.3638,-2.5109,0;-.8631,-3.0102,0;3.0983,-2.517,0;2.0983,-2.5114,0;4.4406,-9.5038,0;4.9503,-8.6435,0;3.0927,-3.517,0;5.9525,-12.343,0;3.3993,-8.809,0;1.3404,-3.9402,0;

Duplicates CHEMBL5190697_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190500-0005190749/CHEMBL5190697_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190500-0005190749/CHEMBL5190697_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190500-0005190749/CHEMBL5190697_p0.sdf

Formula	C₂₃H₂₄FN₅O₆
MW	485.47
InChIKey	UUDUJNFXGHTWOJ-LBOYIXSDNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	59
Number_Heavy_Atoms	35
Number_Rings	5
Number_Bonds	63
Rotat_Bonds	8
Unbranched_Chain	2
Chiral_Centers	1
ONatoms	11
HB_Donor	3
HB_Acceptor	5
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	8
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	11
Lipinski_Violations	1
XLogP3	0
XLogP	-0.04
logP	1.467
PSA	136.95
MR	122.916
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-172.29966
PM7_Total_Energy_ev	-6315.56498
PM7_Electronic_Energy_ev	-52533.22837
PM7_Dipole_Debye	5.19926
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.306
PM7_LUMO_Energy_ev	-1.427
PM7_COSMO_Area_square_ang	462.45
PM7_COSMO_Volue_cubic_ang	538.71
PM7_Electron_Affinity_ev	1.427
PM7_Ionization_Energy_ev	9.306
PM7_Energy_Gap_ev	7.879
PM7_Global_Hardness_ev	3.9395
PM7_Global_Softness_ev	0.2538393197106232
PM7_Chemical_Potential_ev	-5.3665
PM7_Electronigativity_ev	5.3665
PM7_Back_Donation_Energy_ev	-0.984875
PM7_Electrophilicity_ev	3.655200184033507
OPENEYE_Name	6-[[[2-[(1~{S})-2-(3-fluoro-6-methoxy-1,5-naphthyridin-4-yl)-1-hydroxy-ethyl]-1,3-dioxan-5-yl]amino]methyl]-4~{H}-pyrido[3,2-b][1,4]oxazin-3-one
SMILES	c1cc(nc2c1ncc(c2CC(C3OCC(CO3)NCc4ccc5c(n4)NC(=O)CO5)O)F)OC
Canonical_SMILES	COc1ccc2c(n1)c(C[C@@H]([C@@H]1OC[C@H](CO1)NCc1ccc3c(n1)NC(=O)CO3)O)c(cn2)F
InChI	1/C23H24FN5O6/c1-32-20-5-3-16-21(29-20)14(15(24)8-26-16)6-17(30)23-34-9-13(10-35-23)25-7-12-2-4-18-22(27-12)28-19(31)11-33-18/h2-5,8,13,17,23,25,30H,6-7,9-11H2,1H3,(H,27,28,31)/f/h28H
InChI_3D	1S/C23H24FN5O6/c1-32-20-5-3-16-21(29-20)14(15(24)8-26-16)6-17(30)23-34-9-13(10-35-23)25-7-12-2-4-18-22(27-12)28-19(31)11-33-18/h2-5,8,13,17,23,25,30H,6-7,9-11H2,1H3,(H,27,28,31)/t13-,17-,23-/m0/s1
AuxInfo	1/1/N:20,3,1,2,4,21,22,5,16,17,15,11,18,6,10,7,23,9,14,13,8,12,19,35,28,24,26,27,25,33,29,34,30,31,32/E:(9,10)(34,35)/F:m/E:m/rA:59cCCCCCCCCCCCCCCCCCCCCCCCNNNNNOOOOOOFHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d2;d1;;;s1;d6s7;s2;d5s6;s3;d9;s4;;s14;;;s16s17;;;s6;s11;s19s21;s5d7;s8d13;d11s12;s12s14;s18s22;d14;s9s15;s16s19;s17s19;s23;s13s20;s10;s1;s2;s3;s4;s5;s15;s15;s16;s16;s17;s17;s18;s19;s20;s20;s20;s21;s21;s22;s22;s23;s27;s28;s33;/rC:.8707,.5096,0;7.3007,-9.6004,0;6.4331,-9.0916,0;;3.4848,-.0075,0;2.6039,-1.5142,0;1.7414,0,0;1.7371,-1.0089,0;7.2826,-10.6072,0;3.4805,-1.0162,0;5.5558,-9.5834,0;6.4036,-11.0983,0;0,-1.0089,0;7.2523,-12.6174,0;8.1313,-12.1262,0;4.2075,-5.8728,0;2.868,-6.9756,0;3.8549,-6.814,0;2.583,-5.2641,0;-.8638,-2.5102,0;2.5983,-2.5142,0;4.6955,-9.0736,0;2.5927,-3.5142,0;2.6125,.5036,0;.8707,-1.5082,0;5.546,-10.5839,0;6.3894,-12.0997,0;3.8351,-8.5639,0;7.2369,-13.6173,0;8.1476,-11.1172,0;3.5733,-5.0932,0;2.2303,-6.2053,0;1.5928,-3.5086,0;-.8653,-1.5102,0;4.3437,-1.5211,0;.8707,1.0096,0;7.7368,-9.3558,0;6.4379,-8.5917,0;-.4338,.2487,0;3.9191,.2402,0;8.625,-12.0469,0;8.2954,-12.5985,0;4.6377,-6.1277,0;4.534,-5.4941,0;2.4329,-7.222,0;3.0341,-7.4472,0;4.3463,-6.9059,0;2.0913,-5.1736,0;-.3638,-2.5094,0;-1.3638,-2.5109,0;-.8631,-3.0102,0;3.0983,-2.517,0;2.0983,-2.5114,0;4.4406,-9.5038,0;4.9503,-8.6435,0;3.0927,-3.517,0;5.9525,-12.343,0;3.3993,-8.809,0;1.3404,-3.9402,0;
Duplicates	CHEMBL5190697_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190500-0005190749/CHEMBL5190697_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190500-0005190749/CHEMBL5190697_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190500-0005190749/CHEMBL5190697_p0.sdf