CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5190697_p7 (2532946)

Formula C₂₃H₂₅FN₅O₆

MW 486.48

InChIKey UUDUJNFXGHTWOJ-WXIORRLINA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 60

Number_Heavy_Atoms 35

Number_Rings 5

Number_Bonds 64

Rotat_Bonds 8

Unbranched_Chain 2

Chiral_Centers 1

ONatoms 11

HB_Donor 3

HB_Acceptor 5

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 7

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 11

Lipinski_Violations 1

XLogP3 0

XLogP -0.04

logP 0.0499

PSA 141.53

MR 124.174

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -26.84604

PM7_Total_Energy_ev -6322.56655

PM7_Electronic_Energy_ev -53144.29423

PM7_Dipole_Debye 17.64407

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.222

PM7_LUMO_Energy_ev -4.141

PM7_COSMO_Area_square_ang 464.61

PM7_COSMO_Volue_cubic_ang 542.44

PM7_Electron_Affinity_ev 4.141

PM7_Ionization_Energy_ev 11.222

PM7_Energy_Gap_ev 7.081

PM7_Global_Hardness_ev 3.5405

PM7_Global_Softness_ev 0.2824459822059031

PM7_Chemical_Potential_ev -7.6815

PM7_Electronigativity_ev 7.6815

PM7_Back_Donation_Energy_ev -0.885125

PM7_Electrophilicity_ev 8.332925045897472

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

SMILES c1cc(nc2c1ncc(c2CC(C3OCC(CO3)[NH2+]Cc4ccc5c(n4)NC(=O)CO5)O)F)OC

Canonical_SMILES COc1ccc2c(n1)c(C[C@@H]([C@@H]1OC[C@H](CO1)[NH2+]Cc1ccc3c(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)/p+1/fC23H25FN5O6/h25,28H/q+1

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)/p+1/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:60cCCCCCCCCCCCCCCCCCCCCCCCNNNNN+OOOOOOFHHHHHHHHHHHHHHHHHHHHHHHHH/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;s28;/rC:.8707,.5096,0;2.9208,-12.0637,0;2.9367,-11.0581,0;;3.4848,-.0075,0;2.6039,-1.5142,0;1.7414,0,0;1.7371,-1.0089,0;3.7906,-12.5711,0;3.4805,-1.0162,0;3.8126,-10.5638,0;4.6668,-12.0751,0;0,-1.0089,0;5.5241,-13.5893,0;4.6477,-14.0854,0;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;3.8239,-9.5638,0;2.5927,-3.5142,0;2.6125,.5036,0;.8707,-1.5082,0;4.6727,-11.0751,0;5.5299,-12.5831,0;3.8351,-8.5639,0;6.3865,-14.0955,0;3.7771,-13.5752,0;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;2.4853,-12.3093,0;2.5069,-10.8025,0;-.4338,.2487,0;3.9191,.2402,0;4.3236,-14.4661,0;4.9661,-14.4709,0;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;4.3238,-9.5695,0;3.3239,-9.5582,0;3.0927,-3.517,0;5.9647,-12.3361,0;3.3352,-8.5583,0;1.3404,-3.9402,0;4.3351,-8.5695,0;

Duplicates CHEMBL5190697_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190500-0005190749/CHEMBL5190697_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190500-0005190749/CHEMBL5190697_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190500-0005190749/CHEMBL5190697_p7.sdf

Formula	C₂₃H₂₅FN₅O₆
MW	486.48
InChIKey	UUDUJNFXGHTWOJ-WXIORRLINA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	60
Number_Heavy_Atoms	35
Number_Rings	5
Number_Bonds	64
Rotat_Bonds	8
Unbranched_Chain	2
Chiral_Centers	1
ONatoms	11
HB_Donor	3
HB_Acceptor	5
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	7
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	11
Lipinski_Violations	1
XLogP3	0
XLogP	-0.04
logP	0.0499
PSA	141.53
MR	124.174
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-26.84604
PM7_Total_Energy_ev	-6322.56655
PM7_Electronic_Energy_ev	-53144.29423
PM7_Dipole_Debye	17.64407
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.222
PM7_LUMO_Energy_ev	-4.141
PM7_COSMO_Area_square_ang	464.61
PM7_COSMO_Volue_cubic_ang	542.44
PM7_Electron_Affinity_ev	4.141
PM7_Ionization_Energy_ev	11.222
PM7_Energy_Gap_ev	7.081
PM7_Global_Hardness_ev	3.5405
PM7_Global_Softness_ev	0.2824459822059031
PM7_Chemical_Potential_ev	-7.6815
PM7_Electronigativity_ev	7.6815
PM7_Back_Donation_Energy_ev	-0.885125
PM7_Electrophilicity_ev	8.332925045897472
OPENEYE_Name	[2-[(1~{S})-2-(3-fluoro-6-methoxy-1,5-naphthyridin-4-yl)-1-hydroxy-ethyl]-1,3-dioxan-5-yl]-[(3-oxo-4~{H}-pyrido[3,2-b][1,4]oxazin-6-yl)methyl]ammonium
SMILES	c1cc(nc2c1ncc(c2CC(C3OCC(CO3)[NH2+]Cc4ccc5c(n4)NC(=O)CO5)O)F)OC
Canonical_SMILES	COc1ccc2c(n1)c(C[C@@H]([C@@H]1OC[C@H](CO1)[NH2+]Cc1ccc3c(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)/p+1/fC23H25FN5O6/h25,28H/q+1
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)/p+1/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:60cCCCCCCCCCCCCCCCCCCCCCCCNNNNN+OOOOOOFHHHHHHHHHHHHHHHHHHHHHHHHH/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;s28;/rC:.8707,.5096,0;2.9208,-12.0637,0;2.9367,-11.0581,0;;3.4848,-.0075,0;2.6039,-1.5142,0;1.7414,0,0;1.7371,-1.0089,0;3.7906,-12.5711,0;3.4805,-1.0162,0;3.8126,-10.5638,0;4.6668,-12.0751,0;0,-1.0089,0;5.5241,-13.5893,0;4.6477,-14.0854,0;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;3.8239,-9.5638,0;2.5927,-3.5142,0;2.6125,.5036,0;.8707,-1.5082,0;4.6727,-11.0751,0;5.5299,-12.5831,0;3.8351,-8.5639,0;6.3865,-14.0955,0;3.7771,-13.5752,0;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;2.4853,-12.3093,0;2.5069,-10.8025,0;-.4338,.2487,0;3.9191,.2402,0;4.3236,-14.4661,0;4.9661,-14.4709,0;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;4.3238,-9.5695,0;3.3239,-9.5582,0;3.0927,-3.517,0;5.9647,-12.3361,0;3.3352,-8.5583,0;1.3404,-3.9402,0;4.3351,-8.5695,0;
Duplicates	CHEMBL5190697_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190500-0005190749/CHEMBL5190697_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190500-0005190749/CHEMBL5190697_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190500-0005190749/CHEMBL5190697_p7.sdf