CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5185502 (2527289)

Formula C₁₉H₁₆FN₃O₃

MW 353.35

InChIKey VWWRBLRICBRUKO-PKSOQXRJNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 42

Number_Heavy_Atoms 26

Number_Rings 4

Number_Bonds 45

Rotat_Bonds 4

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 6

HB_Donor 1

HB_Acceptor 3

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 2.15

logP 3.3778

PSA 77.25

MR 95.4002

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -57.05338

PM7_Total_Energy_ev -4458.01578

PM7_Electronic_Energy_ev -32522.19954

PM7_Dipole_Debye 6.75851

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.688

PM7_LUMO_Energy_ev -0.622

PM7_COSMO_Area_square_ang 352.84

PM7_COSMO_Volue_cubic_ang 398.87

PM7_Electron_Affinity_ev 0.622

PM7_Ionization_Energy_ev 9.688

PM7_Energy_Gap_ev 9.066

PM7_Global_Hardness_ev 4.533

PM7_Global_Softness_ev 0.22060445621001545

PM7_Chemical_Potential_ev -5.155

PM7_Electronigativity_ev 5.155

PM7_Back_Donation_Energy_ev -1.13325

PM7_Electrophilicity_ev 2.931174167218178

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

SMILES c1cc(ccc1c2c(c(on2)C)COc3ccc4c(n3)CCNC4=O)F

Canonical_SMILES Fc1ccc(cc1)c1noc(c1COc1ccc2c(n1)CCNC2=O)C

InChI 1/C19H16FN3O3/c1-11-15(18(23-26-11)12-2-4-13(20)5-3-12)10-25-17-7-6-14-16(22-17)8-9-21-19(14)24/h2-7H,8-10H2,1H3,(H,21,24)/f/h21H

InChI_3D 1S/C19H16FN3O3/c1-11-15(18(23-26-11)12-2-4-13(20)5-3-12)10-25-17-7-6-14-16(22-17)8-9-21-19(14)24/h2-7H,8-10H2,1H3,(H,21,24)

AuxInfo 1/1/N:18,1,2,4,5,3,6,16,17,19,13,7,10,8,9,12,14,11,15,26,22,21,20,23,25,24/E:(2,3)(4,5)/F:m/E:m/rA:42nCCCCCCCCCCCCCCCCCCCNNNOOOFHHHHHHHHHHHHHHHH/rB:;;d1;s2;d3;s1d2;s3;;s4d5;s7s9;d8;d9;s6;s8;s12;s16;s13;s9;d11;s12d14;s15s17;d15;s13s20;s14s19;s10;s1;s2;s3;s4;s5;s6;s16;s16;s17;s17;s18;s18;s18;s19;s19;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;1.7363,.9995,0;4.1843,.149,0;-.868,1.5198,0;-3.4805,.0073,0;-2.6087,-1.492,0;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;-2.9319,1.9082,0;-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;1.9886,1.4311,0;1.484,.5678,0;-3.9131,-.2433,0;

Duplicates CHEMBL5185502

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185500-0005185749/CHEMBL5185502.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185500-0005185749/CHEMBL5185502.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185500-0005185749/CHEMBL5185502.sdf

Formula	C₁₉H₁₆FN₃O₃
MW	353.35
InChIKey	VWWRBLRICBRUKO-PKSOQXRJNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	42
Number_Heavy_Atoms	26
Number_Rings	4
Number_Bonds	45
Rotat_Bonds	4
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	6
HB_Donor	1
HB_Acceptor	3
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	2.15
logP	3.3778
PSA	77.25
MR	95.4002
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-57.05338
PM7_Total_Energy_ev	-4458.01578
PM7_Electronic_Energy_ev	-32522.19954
PM7_Dipole_Debye	6.75851
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.688
PM7_LUMO_Energy_ev	-0.622
PM7_COSMO_Area_square_ang	352.84
PM7_COSMO_Volue_cubic_ang	398.87
PM7_Electron_Affinity_ev	0.622
PM7_Ionization_Energy_ev	9.688
PM7_Energy_Gap_ev	9.066
PM7_Global_Hardness_ev	4.533
PM7_Global_Softness_ev	0.22060445621001545
PM7_Chemical_Potential_ev	-5.155
PM7_Electronigativity_ev	5.155
PM7_Back_Donation_Energy_ev	-1.13325
PM7_Electrophilicity_ev	2.931174167218178
OPENEYE_Name	2-[[3-(4-fluorophenyl)-5-methyl-isoxazol-4-yl]methoxy]-7,8-dihydro-6~{H}-1,6-naphthyridin-5-one
SMILES	c1cc(ccc1c2c(c(on2)C)COc3ccc4c(n3)CCNC4=O)F
Canonical_SMILES	Fc1ccc(cc1)c1noc(c1COc1ccc2c(n1)CCNC2=O)C
InChI	1/C19H16FN3O3/c1-11-15(18(23-26-11)12-2-4-13(20)5-3-12)10-25-17-7-6-14-16(22-17)8-9-21-19(14)24/h2-7H,8-10H2,1H3,(H,21,24)/f/h21H
InChI_3D	1S/C19H16FN3O3/c1-11-15(18(23-26-11)12-2-4-13(20)5-3-12)10-25-17-7-6-14-16(22-17)8-9-21-19(14)24/h2-7H,8-10H2,1H3,(H,21,24)
AuxInfo	1/1/N:18,1,2,4,5,3,6,16,17,19,13,7,10,8,9,12,14,11,15,26,22,21,20,23,25,24/E:(2,3)(4,5)/F:m/E:m/rA:42nCCCCCCCCCCCCCCCCCCCNNNOOOFHHHHHHHHHHHHHHHH/rB:;;d1;s2;d3;s1d2;s3;;s4d5;s7s9;d8;d9;s6;s8;s12;s16;s13;s9;d11;s12d14;s15s17;d15;s13s20;s14s19;s10;s1;s2;s3;s4;s5;s6;s16;s16;s17;s17;s18;s18;s18;s19;s19;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;1.7363,.9995,0;4.1843,.149,0;-.868,1.5198,0;-3.4805,.0073,0;-2.6087,-1.492,0;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;-2.9319,1.9082,0;-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;1.9886,1.4311,0;1.484,.5678,0;-3.9131,-.2433,0;
Duplicates	CHEMBL5185502
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185500-0005185749/CHEMBL5185502.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185500-0005185749/CHEMBL5185502.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185500-0005185749/CHEMBL5185502.sdf