CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5193778 (2536323)

Formula C₂₅H₂₆FN₃O₄

MW 451.5

InChIKey CTRXOLVKJBOGRK-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 59

Number_Heavy_Atoms 33

Number_Rings 5

Number_Bonds 63

Rotat_Bonds 6

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 7

HB_Donor 0

HB_Acceptor 3

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP 2.64

logP 4.0123

PSA 77.69

MR 123.086

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -103.54517

PM7_Total_Energy_ev -5625.25851

PM7_Electronic_Energy_ev -47476.97179

PM7_Dipole_Debye 1.60841

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.36

PM7_LUMO_Energy_ev -0.523

PM7_COSMO_Area_square_ang 447.28

PM7_COSMO_Volue_cubic_ang 524.98

PM7_Electron_Affinity_ev 0.523

PM7_Ionization_Energy_ev 9.36

PM7_Energy_Gap_ev 8.837

PM7_Global_Hardness_ev 4.4185

PM7_Global_Softness_ev 0.22632114971144054

PM7_Chemical_Potential_ev -4.9415

PM7_Electronigativity_ev 4.9415

PM7_Back_Donation_Energy_ev -1.104625

PM7_Electrophilicity_ev 2.7632026988797103

OPENEYE_Name [2-[[3-(4-fluorophenyl)-5-methyl-isoxazol-4-yl]methoxy]-7,8-dihydro-5~{H}-1,6-naphthyridin-6-yl]-tetrahydropyran-4-yl-methanone

SMILES c1cc(ccc1c2c(c(on2)C)COc3ccc4c(n3)CCN(C4)C(=O)C5CCOCC5)F

Canonical_SMILES Fc1ccc(cc1)c1noc(c1COc1ccc2c(n1)CCN(C2)C(=O)C1CCOCC1)C

InChI 1/C25H26FN3O4/c1-16-21(24(28-33-16)17-2-5-20(26)6-3-17)15-32-23-7-4-19-14-29(11-8-22(19)27-23)25(30)18-9-12-31-13-10-18/h2-7,18H,8-15H2,1H3

InChI_3D 1S/C25H26FN3O4/c1-16-21(24(28-33-16)17-2-5-20(26)6-3-17)15-32-23-7-4-19-14-29(11-8-22(19)27-23)25(30)18-9-12-31-13-10-18/h2-7,18H,8-15H2,1H3

AuxInfo 1/0/N:24,1,2,3,4,5,6,17,18,19,20,21,22,16,25,13,7,23,8,10,9,12,14,11,15,33,27,26,28,29,31,32,30/E:(2,3)(5,6)(9,10)(12,13)/rA:59nCCCCCCCCCCCCCCCCCCCCCCCCCNNNOOOOFHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d1;s2;d3;s1d2;s3;;s4d5;s7s9;d8;d9;s6;;s8;s12;;;s17;s18;s19;s15s18s19;s13;s9;d11;s12d14;s15s16s20;d15;s13s26;s21s22;s14s25;s10;s1;s2;s3;s4;s5;s6;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s24;s24;s24;s25;s25;/rC:4.6841,2.1742,0;2.989,2.5441,0;-.8766,-.498,0;4.8985,3.1563,0;3.2034,3.5262,0;;3.7305,1.8731,0;-1.7434,.0073,0;2.5997,.4948,0;4.1592,3.8373,0;3.5173,.8961,0;-1.7391,1.0162,0;2.7002,-.5,0;.0043,1.0087,0;-4.3458,-.494,0;-2.6098,-.492,0;-2.6098,1.5258,0;-6.5036,1.1464,0;-6.2014,-.5621,0;-3.4805,1.0162,0;-7.4934,.9714,0;-7.1913,-.7371,0;-5.8626,.3788,0;1.9523,-1.1639,0;1.7363,.9995,0;4.1843,.149,0;-.868,1.5198,0;-3.4805,.0073,0;-4.3443,-1.494,0;3.6766,-.7179,0;-7.8423,.0287,0;.873,1.5041,0;4.3724,4.8143,0;5.0534,1.8371,0;2.5129,2.3915,0;-.8794,-.998,0;5.3753,3.3068,0;2.8326,3.8617,0;.4316,-.2524,0;-2.2882,-.8749,0;-2.9305,-.8756,0;-2.9319,1.9082,0;-2.2876,1.9082,0;-6.0702,1.3958,0;-6.6744,1.6163,0;-6.2007,-1.0621,0;-5.7088,-.6477,0;-3.9727,.9284,0;-3.6534,1.4854,0;-7.4927,1.4714,0;-7.9855,1.0599,0;-7.6232,-.989,0;-7.0191,-1.2065,0;-5.541,.7617,0;1.6204,-.79,0;2.2843,-1.5378,0;1.5784,-1.4958,0;1.9886,1.4311,0;1.484,.5678,0;

Duplicates CHEMBL5193778

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193750-0005193999/CHEMBL5193778.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193750-0005193999/CHEMBL5193778.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193750-0005193999/CHEMBL5193778.sdf

Formula	C₂₅H₂₆FN₃O₄
MW	451.5
InChIKey	CTRXOLVKJBOGRK-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	59
Number_Heavy_Atoms	33
Number_Rings	5
Number_Bonds	63
Rotat_Bonds	6
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	7
HB_Donor	0
HB_Acceptor	3
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	2.64
logP	4.0123
PSA	77.69
MR	123.086
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-103.54517
PM7_Total_Energy_ev	-5625.25851
PM7_Electronic_Energy_ev	-47476.97179
PM7_Dipole_Debye	1.60841
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.36
PM7_LUMO_Energy_ev	-0.523
PM7_COSMO_Area_square_ang	447.28
PM7_COSMO_Volue_cubic_ang	524.98
PM7_Electron_Affinity_ev	0.523
PM7_Ionization_Energy_ev	9.36
PM7_Energy_Gap_ev	8.837
PM7_Global_Hardness_ev	4.4185
PM7_Global_Softness_ev	0.22632114971144054
PM7_Chemical_Potential_ev	-4.9415
PM7_Electronigativity_ev	4.9415
PM7_Back_Donation_Energy_ev	-1.104625
PM7_Electrophilicity_ev	2.7632026988797103
OPENEYE_Name	[2-[[3-(4-fluorophenyl)-5-methyl-isoxazol-4-yl]methoxy]-7,8-dihydro-5~{H}-1,6-naphthyridin-6-yl]-tetrahydropyran-4-yl-methanone
SMILES	c1cc(ccc1c2c(c(on2)C)COc3ccc4c(n3)CCN(C4)C(=O)C5CCOCC5)F
Canonical_SMILES	Fc1ccc(cc1)c1noc(c1COc1ccc2c(n1)CCN(C2)C(=O)C1CCOCC1)C
InChI	1/C25H26FN3O4/c1-16-21(24(28-33-16)17-2-5-20(26)6-3-17)15-32-23-7-4-19-14-29(11-8-22(19)27-23)25(30)18-9-12-31-13-10-18/h2-7,18H,8-15H2,1H3
InChI_3D	1S/C25H26FN3O4/c1-16-21(24(28-33-16)17-2-5-20(26)6-3-17)15-32-23-7-4-19-14-29(11-8-22(19)27-23)25(30)18-9-12-31-13-10-18/h2-7,18H,8-15H2,1H3
AuxInfo	1/0/N:24,1,2,3,4,5,6,17,18,19,20,21,22,16,25,13,7,23,8,10,9,12,14,11,15,33,27,26,28,29,31,32,30/E:(2,3)(5,6)(9,10)(12,13)/rA:59nCCCCCCCCCCCCCCCCCCCCCCCCCNNNOOOOFHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d1;s2;d3;s1d2;s3;;s4d5;s7s9;d8;d9;s6;;s8;s12;;;s17;s18;s19;s15s18s19;s13;s9;d11;s12d14;s15s16s20;d15;s13s26;s21s22;s14s25;s10;s1;s2;s3;s4;s5;s6;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s24;s24;s24;s25;s25;/rC:4.6841,2.1742,0;2.989,2.5441,0;-.8766,-.498,0;4.8985,3.1563,0;3.2034,3.5262,0;;3.7305,1.8731,0;-1.7434,.0073,0;2.5997,.4948,0;4.1592,3.8373,0;3.5173,.8961,0;-1.7391,1.0162,0;2.7002,-.5,0;.0043,1.0087,0;-4.3458,-.494,0;-2.6098,-.492,0;-2.6098,1.5258,0;-6.5036,1.1464,0;-6.2014,-.5621,0;-3.4805,1.0162,0;-7.4934,.9714,0;-7.1913,-.7371,0;-5.8626,.3788,0;1.9523,-1.1639,0;1.7363,.9995,0;4.1843,.149,0;-.868,1.5198,0;-3.4805,.0073,0;-4.3443,-1.494,0;3.6766,-.7179,0;-7.8423,.0287,0;.873,1.5041,0;4.3724,4.8143,0;5.0534,1.8371,0;2.5129,2.3915,0;-.8794,-.998,0;5.3753,3.3068,0;2.8326,3.8617,0;.4316,-.2524,0;-2.2882,-.8749,0;-2.9305,-.8756,0;-2.9319,1.9082,0;-2.2876,1.9082,0;-6.0702,1.3958,0;-6.6744,1.6163,0;-6.2007,-1.0621,0;-5.7088,-.6477,0;-3.9727,.9284,0;-3.6534,1.4854,0;-7.4927,1.4714,0;-7.9855,1.0599,0;-7.6232,-.989,0;-7.0191,-1.2065,0;-5.541,.7617,0;1.6204,-.79,0;2.2843,-1.5378,0;1.5784,-1.4958,0;1.9886,1.4311,0;1.484,.5678,0;
Duplicates	CHEMBL5193778
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193750-0005193999/CHEMBL5193778.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193750-0005193999/CHEMBL5193778.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193750-0005193999/CHEMBL5193778.sdf