CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5189787 (2531909)

Formula C₂₂H₂₂FN₃O₅S

MW 459.49

InChIKey ZPEQTWCNLPUENN-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 3.8247

PSA 110.98

MR 118.88

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -139.32575

PM7_Total_Energy_ev -5674.79974

PM7_Electronic_Energy_ev -45373.66196

PM7_Dipole_Debye 7.28529

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.598

PM7_LUMO_Energy_ev -0.721

PM7_COSMO_Area_square_ang 444.9

PM7_COSMO_Volue_cubic_ang 512.8

PM7_Electron_Affinity_ev 0.721

PM7_Ionization_Energy_ev 9.598

PM7_Energy_Gap_ev 8.877

PM7_Global_Hardness_ev 4.4385

PM7_Global_Softness_ev 0.22530134054297624

PM7_Chemical_Potential_ev -5.1595

PM7_Electronigativity_ev 5.1595

PM7_Back_Donation_Energy_ev -1.109625

PM7_Electrophilicity_ev 2.9988104370846007

OPENEYE_Name 2-[[3-(4-fluorophenyl)-5-methyl-isoxazol-4-yl]methoxy]-6-(2-methylsulfonylethyl)-7,8-dihydro-1,6-naphthyridin-5-one

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

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

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

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

AuxInfo 1/0/N:18,19,1,2,4,5,3,6,16,17,21,22,20,13,7,10,8,9,12,14,11,15,31,24,23,25,26,27,28,30,29,32/E:(3,4)(5,6)(28,29)/CRV:32.6/rA:54nCCCCCCCCCCCCCCCCCCCCCCNNNOOOOOFSHHHHHHHHHHHHHHHHHHHHHH/rB:;;d1;s2;d3;s1d2;s3;;s4d5;s7s9;d8;d9;s6;s8;s12;s16;s13;;s9;;s21;d11;s12d14;s15s17s21;d15;;;s13s23;s14s20;s10;s19s22d27d28;s1;s2;s3;s4;s5;s6;s16;s16;s17;s17;s18;s18;s18;s19;s19;s19;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;-2.6098,-.492,0;-2.6098,1.5258,0;-3.4805,1.0162,0;1.9523,-1.1639,0;-6.9417,-1.9978,0;1.7363,.9995,0;-4.3458,-.494,0;-5.2111,-.9952,0;4.1843,.149,0;-.868,1.5198,0;-3.4805,.0073,0;-2.6087,-1.492,0;-5.5751,-2.3618,0;-6.5776,-.6312,0;3.6766,-.7179,0;.873,1.5041,0;4.3724,4.8143,0;-6.0764,-1.4965,0;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;-2.9319,1.9082,0;-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;-7.1923,-1.5651,0;-6.691,-2.4304,0;-7.3743,-2.2484,0;1.9886,1.4311,0;1.484,.5678,0;-4.5964,-.0613,0;-4.0952,-.9266,0;-5.4617,-.5626,0;-4.9604,-1.4279,0;

Duplicates CHEMBL5189787

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189750-0005189999/CHEMBL5189787.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189750-0005189999/CHEMBL5189787.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189750-0005189999/CHEMBL5189787.sdf

Formula	C₂₂H₂₂FN₃O₅S
MW	459.49
InChIKey	ZPEQTWCNLPUENN-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	3.8247
PSA	110.98
MR	118.88
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-139.32575
PM7_Total_Energy_ev	-5674.79974
PM7_Electronic_Energy_ev	-45373.66196
PM7_Dipole_Debye	7.28529
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.598
PM7_LUMO_Energy_ev	-0.721
PM7_COSMO_Area_square_ang	444.9
PM7_COSMO_Volue_cubic_ang	512.8
PM7_Electron_Affinity_ev	0.721
PM7_Ionization_Energy_ev	9.598
PM7_Energy_Gap_ev	8.877
PM7_Global_Hardness_ev	4.4385
PM7_Global_Softness_ev	0.22530134054297624
PM7_Chemical_Potential_ev	-5.1595
PM7_Electronigativity_ev	5.1595
PM7_Back_Donation_Energy_ev	-1.109625
PM7_Electrophilicity_ev	2.9988104370846007
OPENEYE_Name	2-[[3-(4-fluorophenyl)-5-methyl-isoxazol-4-yl]methoxy]-6-(2-methylsulfonylethyl)-7,8-dihydro-1,6-naphthyridin-5-one
SMILES	c1cc(ccc1c2c(c(on2)C)COc3ccc4c(n3)CCN(C4=O)CCS(=O)(=O)C)F
Canonical_SMILES	Fc1ccc(cc1)c1noc(c1COc1ccc2c(n1)CCN(C2=O)CCS(=O)(=O)C)C
InChI	1/C22H22FN3O5S/c1-14-18(21(25-31-14)15-3-5-16(23)6-4-15)13-30-20-8-7-17-19(24-20)9-10-26(22(17)27)11-12-32(2,28)29/h3-8H,9-13H2,1-2H3
InChI_3D	1S/C22H22FN3O5S/c1-14-18(21(25-31-14)15-3-5-16(23)6-4-15)13-30-20-8-7-17-19(24-20)9-10-26(22(17)27)11-12-32(2,28)29/h3-8H,9-13H2,1-2H3
AuxInfo	1/0/N:18,19,1,2,4,5,3,6,16,17,21,22,20,13,7,10,8,9,12,14,11,15,31,24,23,25,26,27,28,30,29,32/E:(3,4)(5,6)(28,29)/CRV:32.6/rA:54nCCCCCCCCCCCCCCCCCCCCCCNNNOOOOOFSHHHHHHHHHHHHHHHHHHHHHH/rB:;;d1;s2;d3;s1d2;s3;;s4d5;s7s9;d8;d9;s6;s8;s12;s16;s13;;s9;;s21;d11;s12d14;s15s17s21;d15;;;s13s23;s14s20;s10;s19s22d27d28;s1;s2;s3;s4;s5;s6;s16;s16;s17;s17;s18;s18;s18;s19;s19;s19;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;-2.6098,-.492,0;-2.6098,1.5258,0;-3.4805,1.0162,0;1.9523,-1.1639,0;-6.9417,-1.9978,0;1.7363,.9995,0;-4.3458,-.494,0;-5.2111,-.9952,0;4.1843,.149,0;-.868,1.5198,0;-3.4805,.0073,0;-2.6087,-1.492,0;-5.5751,-2.3618,0;-6.5776,-.6312,0;3.6766,-.7179,0;.873,1.5041,0;4.3724,4.8143,0;-6.0764,-1.4965,0;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;-2.9319,1.9082,0;-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;-7.1923,-1.5651,0;-6.691,-2.4304,0;-7.3743,-2.2484,0;1.9886,1.4311,0;1.484,.5678,0;-4.5964,-.0613,0;-4.0952,-.9266,0;-5.4617,-.5626,0;-4.9604,-1.4279,0;
Duplicates	CHEMBL5189787
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189750-0005189999/CHEMBL5189787.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189750-0005189999/CHEMBL5189787.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189750-0005189999/CHEMBL5189787.sdf