CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5186978 (2528862)

Formula C₂₂H₂₂FN₃O₅S

MW 459.49

InChIKey GTVLCHCOKLXHLY-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 54

Number_Heavy_Atoms 32

Number_Rings 4

Number_Bonds 57

Rotat_Bonds 7

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 8

HB_Donor 0

HB_Acceptor 5

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 8

Lipinski_Violations 0

XLogP3 0

XLogP 1.36

logP 3.7111

PSA 110.98

MR 118.658

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -132.7813

PM7_Total_Energy_ev -5674.51669

PM7_Electronic_Energy_ev -45328.77178

PM7_Dipole_Debye 6.01489

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.519

PM7_LUMO_Energy_ev -0.588

PM7_COSMO_Area_square_ang 444.81

PM7_COSMO_Volue_cubic_ang 510.48

PM7_Electron_Affinity_ev 0.588

PM7_Ionization_Energy_ev 9.519

PM7_Energy_Gap_ev 8.931

PM7_Global_Hardness_ev 4.4655

PM7_Global_Softness_ev 0.22393908856790953

PM7_Chemical_Potential_ev -5.0535

PM7_Electronigativity_ev 5.0535

PM7_Back_Donation_Energy_ev -1.116375

PM7_Electrophilicity_ev 2.8594627981189116

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

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

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

InChI 1/C22H22FN3O5S/c1-14-18(22(25-31-14)15-3-6-17(23)7-4-15)12-30-20-8-5-16-11-26(10-9-19(16)24-20)21(27)13-32(2,28)29/h3-8H,9-13H2,1-2H3

InChI_3D 1S/C22H22FN3O5S/c1-14-18(22(25-31-14)15-3-6-17(23)7-4-15)12-30-20-8-5-16-11-26(10-9-19(16)24-20)21(27)13-32(2,28)29/h3-8H,9-13H2,1-2H3

AuxInfo 1/0/N:19,20,1,2,3,4,5,6,17,18,16,21,22,13,7,8,10,9,12,14,15,11,31,24,23,25,26,27,28,30,29,32/E:(3,4)(6,7)(28,29)/CRV:32.6/rA:54nCCCCCCCCCCCCCCCCCCCCCCNNNOOOOOFSHHHHHHHHHHHHHHHHHHHHHH/rB:;;d1;s2;d3;s1d2;s3;;s4d5;s7s9;d8;d9;s6;;s8;s12;s17;s13;;s9;s15;d11;s12d14;s15s16s18;d15;;;s13s23;s14s21;s10;s20s22d27d28;s1;s2;s3;s4;s5;s6;s16;s16;s17;s17;s18;s18;s19;s19;s19;s20;s20;s20;s21;s21;s22;s22;/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;-3.4805,1.0162,0;1.9523,-1.1639,0;-4.3414,-3.494,0;1.7363,.9995,0;-4.3443,-1.494,0;4.1843,.149,0;-.868,1.5198,0;-3.4805,.0073,0;-5.2125,.0048,0;-3.3429,-2.4925,0;-5.3429,-2.4954,0;3.6766,-.7179,0;.873,1.5041,0;4.3724,4.8143,0;-4.3429,-2.494,0;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;-3.9727,.9284,0;-3.6534,1.4854,0;1.6204,-.79,0;2.2843,-1.5378,0;1.5784,-1.4958,0;-4.8414,-3.4947,0;-3.8414,-3.4932,0;-4.3407,-3.994,0;1.9886,1.4311,0;1.484,.5678,0;-4.8443,-1.4947,0;-3.8443,-1.4932,0;

Duplicates CHEMBL5186978

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186750-0005186999/CHEMBL5186978.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186750-0005186999/CHEMBL5186978.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186750-0005186999/CHEMBL5186978.sdf

Formula	C₂₂H₂₂FN₃O₅S
MW	459.49
InChIKey	GTVLCHCOKLXHLY-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	54
Number_Heavy_Atoms	32
Number_Rings	4
Number_Bonds	57
Rotat_Bonds	7
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	8
HB_Donor	0
HB_Acceptor	5
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	8
Lipinski_Violations	0
XLogP3	0
XLogP	1.36
logP	3.7111
PSA	110.98
MR	118.658
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-132.7813
PM7_Total_Energy_ev	-5674.51669
PM7_Electronic_Energy_ev	-45328.77178
PM7_Dipole_Debye	6.01489
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.519
PM7_LUMO_Energy_ev	-0.588
PM7_COSMO_Area_square_ang	444.81
PM7_COSMO_Volue_cubic_ang	510.48
PM7_Electron_Affinity_ev	0.588
PM7_Ionization_Energy_ev	9.519
PM7_Energy_Gap_ev	8.931
PM7_Global_Hardness_ev	4.4655
PM7_Global_Softness_ev	0.22393908856790953
PM7_Chemical_Potential_ev	-5.0535
PM7_Electronigativity_ev	5.0535
PM7_Back_Donation_Energy_ev	-1.116375
PM7_Electrophilicity_ev	2.8594627981189116
OPENEYE_Name	1-[2-[[3-(4-fluorophenyl)-5-methyl-isoxazol-4-yl]methoxy]-7,8-dihydro-5~{H}-1,6-naphthyridin-6-yl]-2-methylsulfonyl-ethanone
SMILES	c1cc(ccc1c2c(c(on2)C)COc3ccc4c(n3)CCN(C4)C(=O)CS(=O)(=O)C)F
Canonical_SMILES	Fc1ccc(cc1)c1noc(c1COc1ccc2c(n1)CCN(C2)C(=O)CS(=O)(=O)C)C
InChI	1/C22H22FN3O5S/c1-14-18(22(25-31-14)15-3-6-17(23)7-4-15)12-30-20-8-5-16-11-26(10-9-19(16)24-20)21(27)13-32(2,28)29/h3-8H,9-13H2,1-2H3
InChI_3D	1S/C22H22FN3O5S/c1-14-18(22(25-31-14)15-3-6-17(23)7-4-15)12-30-20-8-5-16-11-26(10-9-19(16)24-20)21(27)13-32(2,28)29/h3-8H,9-13H2,1-2H3
AuxInfo	1/0/N:19,20,1,2,3,4,5,6,17,18,16,21,22,13,7,8,10,9,12,14,15,11,31,24,23,25,26,27,28,30,29,32/E:(3,4)(6,7)(28,29)/CRV:32.6/rA:54nCCCCCCCCCCCCCCCCCCCCCCNNNOOOOOFSHHHHHHHHHHHHHHHHHHHHHH/rB:;;d1;s2;d3;s1d2;s3;;s4d5;s7s9;d8;d9;s6;;s8;s12;s17;s13;;s9;s15;d11;s12d14;s15s16s18;d15;;;s13s23;s14s21;s10;s20s22d27d28;s1;s2;s3;s4;s5;s6;s16;s16;s17;s17;s18;s18;s19;s19;s19;s20;s20;s20;s21;s21;s22;s22;/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;-3.4805,1.0162,0;1.9523,-1.1639,0;-4.3414,-3.494,0;1.7363,.9995,0;-4.3443,-1.494,0;4.1843,.149,0;-.868,1.5198,0;-3.4805,.0073,0;-5.2125,.0048,0;-3.3429,-2.4925,0;-5.3429,-2.4954,0;3.6766,-.7179,0;.873,1.5041,0;4.3724,4.8143,0;-4.3429,-2.494,0;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;-3.9727,.9284,0;-3.6534,1.4854,0;1.6204,-.79,0;2.2843,-1.5378,0;1.5784,-1.4958,0;-4.8414,-3.4947,0;-3.8414,-3.4932,0;-4.3407,-3.994,0;1.9886,1.4311,0;1.484,.5678,0;-4.8443,-1.4947,0;-3.8443,-1.4932,0;
Duplicates	CHEMBL5186978
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186750-0005186999/CHEMBL5186978.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186750-0005186999/CHEMBL5186978.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186750-0005186999/CHEMBL5186978.sdf