CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5189320 (2531384)

Formula C₂₃H₂₂FN₃O₃

MW 407.45

InChIKey ZDRPDEFDVKGPFQ-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 52

Number_Heavy_Atoms 30

Number_Rings 5

Number_Bonds 56

Rotat_Bonds 6

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 6

HB_Donor 0

HB_Acceptor 3

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 2.9

logP 3.9957

PSA 68.46

MR 112.387

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -37.43478

PM7_Total_Energy_ev -5029.44133

PM7_Electronic_Energy_ev -40206.8764

PM7_Dipole_Debye 2.95908

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.292

PM7_LUMO_Energy_ev -0.501

PM7_COSMO_Area_square_ang 415.64

PM7_COSMO_Volue_cubic_ang 477.38

PM7_Electron_Affinity_ev 0.501

PM7_Ionization_Energy_ev 9.292

PM7_Energy_Gap_ev 8.791

PM7_Global_Hardness_ev 4.3955

PM7_Global_Softness_ev 0.22750540325332727

PM7_Chemical_Potential_ev -4.8965

PM7_Electronigativity_ev 4.8965

PM7_Back_Donation_Energy_ev -1.098875

PM7_Electrophilicity_ev 2.727302041860994

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

SMILES c1cc(ccc1c2c(c(on2)C)COc3ccc4c(n3)CCN(C4)C(=O)C5CC5)F

Canonical_SMILES Fc1ccc(cc1)c1noc(c1COc1ccc2c(n1)CCN(C2)C(=O)C1CC1)C

InChI 1/C23H22FN3O3/c1-14-19(22(26-30-14)15-4-7-18(24)8-5-15)13-29-21-9-6-17-12-27(11-10-20(17)25-21)23(28)16-2-3-16/h4-9,16H,2-3,10-13H2,1H3

InChI_3D 1S/C23H22FN3O3/c1-14-19(22(26-30-14)15-4-7-18(24)8-5-15)13-29-21-9-6-17-12-27(11-10-20(17)25-21)23(28)16-2-3-16/h4-9,16H,2-3,10-13H2,1H3

AuxInfo 1/0/N:22,18,19,1,2,3,4,5,6,17,20,16,23,13,7,21,8,10,9,12,14,11,15,30,25,24,26,27,29,28/E:(2,3)(4,5)(7,8)/rA:52nCCCCCCCCCCCCCCCCCCCCCCCNNNOOOFHHHHHHHHHHHHHHHHHHHHHH/rB:;;d1;s2;d3;s1d2;s3;;s4d5;s7s9;d8;d9;s6;;s8;s12;;s18;s17;s15s18s19;s13;s9;d11;s12d14;s15s16s20;d15;s13s24;s14s23;s10;s1;s2;s3;s4;s5;s6;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s22;s22;s22;s23;s23;/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;-5.856,-.7632,0;-6.1997,.1759,0;-3.4805,1.0162,0;-5.2125,.0048,0;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;.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;-6.2886,-1.0138,0;-5.5342,-1.1459,0;-6.201,.6759,0;-6.6919,.088,0;-3.9727,.9284,0;-3.6534,1.4854,0;-5.0426,.475,0;1.6204,-.79,0;2.2843,-1.5378,0;1.5784,-1.4958,0;1.9886,1.4311,0;1.484,.5678,0;

Duplicates CHEMBL5189320

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189250-0005189499/CHEMBL5189320.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189250-0005189499/CHEMBL5189320.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189250-0005189499/CHEMBL5189320.sdf

Formula	C₂₃H₂₂FN₃O₃
MW	407.45
InChIKey	ZDRPDEFDVKGPFQ-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	52
Number_Heavy_Atoms	30
Number_Rings	5
Number_Bonds	56
Rotat_Bonds	6
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	6
HB_Donor	0
HB_Acceptor	3
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	2.9
logP	3.9957
PSA	68.46
MR	112.387
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-37.43478
PM7_Total_Energy_ev	-5029.44133
PM7_Electronic_Energy_ev	-40206.8764
PM7_Dipole_Debye	2.95908
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.292
PM7_LUMO_Energy_ev	-0.501
PM7_COSMO_Area_square_ang	415.64
PM7_COSMO_Volue_cubic_ang	477.38
PM7_Electron_Affinity_ev	0.501
PM7_Ionization_Energy_ev	9.292
PM7_Energy_Gap_ev	8.791
PM7_Global_Hardness_ev	4.3955
PM7_Global_Softness_ev	0.22750540325332727
PM7_Chemical_Potential_ev	-4.8965
PM7_Electronigativity_ev	4.8965
PM7_Back_Donation_Energy_ev	-1.098875
PM7_Electrophilicity_ev	2.727302041860994
OPENEYE_Name	cyclopropyl-[2-[[3-(4-fluorophenyl)-5-methyl-isoxazol-4-yl]methoxy]-7,8-dihydro-5~{H}-1,6-naphthyridin-6-yl]methanone
SMILES	c1cc(ccc1c2c(c(on2)C)COc3ccc4c(n3)CCN(C4)C(=O)C5CC5)F
Canonical_SMILES	Fc1ccc(cc1)c1noc(c1COc1ccc2c(n1)CCN(C2)C(=O)C1CC1)C
InChI	1/C23H22FN3O3/c1-14-19(22(26-30-14)15-4-7-18(24)8-5-15)13-29-21-9-6-17-12-27(11-10-20(17)25-21)23(28)16-2-3-16/h4-9,16H,2-3,10-13H2,1H3
InChI_3D	1S/C23H22FN3O3/c1-14-19(22(26-30-14)15-4-7-18(24)8-5-15)13-29-21-9-6-17-12-27(11-10-20(17)25-21)23(28)16-2-3-16/h4-9,16H,2-3,10-13H2,1H3
AuxInfo	1/0/N:22,18,19,1,2,3,4,5,6,17,20,16,23,13,7,21,8,10,9,12,14,11,15,30,25,24,26,27,29,28/E:(2,3)(4,5)(7,8)/rA:52nCCCCCCCCCCCCCCCCCCCCCCCNNNOOOFHHHHHHHHHHHHHHHHHHHHHH/rB:;;d1;s2;d3;s1d2;s3;;s4d5;s7s9;d8;d9;s6;;s8;s12;;s18;s17;s15s18s19;s13;s9;d11;s12d14;s15s16s20;d15;s13s24;s14s23;s10;s1;s2;s3;s4;s5;s6;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s22;s22;s22;s23;s23;/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;-5.856,-.7632,0;-6.1997,.1759,0;-3.4805,1.0162,0;-5.2125,.0048,0;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;.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;-6.2886,-1.0138,0;-5.5342,-1.1459,0;-6.201,.6759,0;-6.6919,.088,0;-3.9727,.9284,0;-3.6534,1.4854,0;-5.0426,.475,0;1.6204,-.79,0;2.2843,-1.5378,0;1.5784,-1.4958,0;1.9886,1.4311,0;1.484,.5678,0;
Duplicates	CHEMBL5189320
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189250-0005189499/CHEMBL5189320.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189250-0005189499/CHEMBL5189320.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189250-0005189499/CHEMBL5189320.sdf