CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5196475 (2539264)

Formula C₁₉H₁₆FN₃O₃

MW 353.35

InChIKey KIDPGPYNXRNUGP-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 2.55

logP 3.3778

PSA 77.25

MR 95.4002

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -57.81026

PM7_Total_Energy_ev -4458.053

PM7_Electronic_Energy_ev -32530.31848

PM7_Dipole_Debye 3.07348

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.758

PM7_LUMO_Energy_ev -0.623

PM7_COSMO_Area_square_ang 351.99

PM7_COSMO_Volue_cubic_ang 399.54

PM7_Electron_Affinity_ev 0.623

PM7_Ionization_Energy_ev 9.758

PM7_Energy_Gap_ev 9.135

PM7_Global_Hardness_ev 4.5675

PM7_Global_Softness_ev 0.21893814997263272

PM7_Chemical_Potential_ev -5.1905

PM7_Electronigativity_ev 5.1905

PM7_Back_Donation_Energy_ev -1.141875

PM7_Electrophilicity_ev 2.949238122605364

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

SMILES c1cc(ccc1c2c(c(on2)C)COc3cc4c(cn3)C(=O)NCC4)F

Canonical_SMILES Fc1ccc(cc1)c1noc(c1COc1ncc2c(c1)CCNC2=O)C

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

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

AuxInfo 1/1/N:18,1,2,3,4,16,17,5,6,19,13,7,9,11,8,10,14,12,15,26,22,20,21,23,25,24/E:(2,3)(4,5)/F:m/E:m/rA:42nCCCCCCCCCCCCCCCCCCCNNNOOOFHHHHHHHHHHHHHHHH/rB:;d1;s2;;;s1d2;d6;d5s8;;s3d4;s7s10;d10;s5;s8;s9;s16;s13;s10;s6d14;d12;s15s17;d15;s13s21;s14s19;s11;s1;s2;s3;s4;s5;s6;s16;s16;s17;s17;s18;s18;s18;s19;s19;s22;/rC:-4.2334,-2.9578,0;-3.6998,-1.3069,0;-5.1898,-2.6487,0;-4.6563,-.9978,0;;0,2.0178,0;-3.4932,-2.2854,0;.8707,1.5082,0;.8664,.4993,0;-1.7331,-2.002,0;-5.4062,-1.6671,0;-2.5417,-2.5929,0;-.924,-2.5896,0;-.8707,.4993,0;1.7418,2.0118,0;1.7332,-.006,0;2.6098,.492,0;.0261,-2.2775,0;-1.7345,-1.002,0;-.8707,1.5082,0;-2.2318,-3.5453,0;2.6141,1.5007,0;1.7447,3.0118,0;-1.2272,-3.5429,0;-1.736,-.002,0;-6.3577,-1.3596,0;-4.1279,-3.4466,0;-3.3283,-.9723,0;-5.5599,-2.9849,0;-4.7596,-.5086,0;.0005,-.5,0;0,2.5178,0;2.0523,-.391,0;1.4099,-.3874,0;3.1026,.5763,0;2.778,.0211,0;-.13,-1.8025,0;.1821,-2.7526,0;.5011,-2.1215,0;-2.2345,-1.0027,0;-1.2345,-1.0012,0;3.0484,1.7484,0;

Duplicates CHEMBL5196475

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196250-0005196499/CHEMBL5196475.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196250-0005196499/CHEMBL5196475.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196250-0005196499/CHEMBL5196475.sdf

Formula	C₁₉H₁₆FN₃O₃
MW	353.35
InChIKey	KIDPGPYNXRNUGP-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	2.55
logP	3.3778
PSA	77.25
MR	95.4002
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-57.81026
PM7_Total_Energy_ev	-4458.053
PM7_Electronic_Energy_ev	-32530.31848
PM7_Dipole_Debye	3.07348
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.758
PM7_LUMO_Energy_ev	-0.623
PM7_COSMO_Area_square_ang	351.99
PM7_COSMO_Volue_cubic_ang	399.54
PM7_Electron_Affinity_ev	0.623
PM7_Ionization_Energy_ev	9.758
PM7_Energy_Gap_ev	9.135
PM7_Global_Hardness_ev	4.5675
PM7_Global_Softness_ev	0.21893814997263272
PM7_Chemical_Potential_ev	-5.1905
PM7_Electronigativity_ev	5.1905
PM7_Back_Donation_Energy_ev	-1.141875
PM7_Electrophilicity_ev	2.949238122605364
OPENEYE_Name	6-[[3-(4-fluorophenyl)-5-methyl-isoxazol-4-yl]methoxy]-3,4-dihydro-2~{H}-2,7-naphthyridin-1-one
SMILES	c1cc(ccc1c2c(c(on2)C)COc3cc4c(cn3)C(=O)NCC4)F
Canonical_SMILES	Fc1ccc(cc1)c1noc(c1COc1ncc2c(c1)CCNC2=O)C
InChI	1/C19H16FN3O3/c1-11-16(18(23-26-11)12-2-4-14(20)5-3-12)10-25-17-8-13-6-7-21-19(24)15(13)9-22-17/h2-5,8-9H,6-7,10H2,1H3,(H,21,24)/f/h21H
InChI_3D	1S/C19H16FN3O3/c1-11-16(18(23-26-11)12-2-4-14(20)5-3-12)10-25-17-8-13-6-7-21-19(24)15(13)9-22-17/h2-5,8-9H,6-7,10H2,1H3,(H,21,24)
AuxInfo	1/1/N:18,1,2,3,4,16,17,5,6,19,13,7,9,11,8,10,14,12,15,26,22,20,21,23,25,24/E:(2,3)(4,5)/F:m/E:m/rA:42nCCCCCCCCCCCCCCCCCCCNNNOOOFHHHHHHHHHHHHHHHH/rB:;d1;s2;;;s1d2;d6;d5s8;;s3d4;s7s10;d10;s5;s8;s9;s16;s13;s10;s6d14;d12;s15s17;d15;s13s21;s14s19;s11;s1;s2;s3;s4;s5;s6;s16;s16;s17;s17;s18;s18;s18;s19;s19;s22;/rC:-4.2334,-2.9578,0;-3.6998,-1.3069,0;-5.1898,-2.6487,0;-4.6563,-.9978,0;;0,2.0178,0;-3.4932,-2.2854,0;.8707,1.5082,0;.8664,.4993,0;-1.7331,-2.002,0;-5.4062,-1.6671,0;-2.5417,-2.5929,0;-.924,-2.5896,0;-.8707,.4993,0;1.7418,2.0118,0;1.7332,-.006,0;2.6098,.492,0;.0261,-2.2775,0;-1.7345,-1.002,0;-.8707,1.5082,0;-2.2318,-3.5453,0;2.6141,1.5007,0;1.7447,3.0118,0;-1.2272,-3.5429,0;-1.736,-.002,0;-6.3577,-1.3596,0;-4.1279,-3.4466,0;-3.3283,-.9723,0;-5.5599,-2.9849,0;-4.7596,-.5086,0;.0005,-.5,0;0,2.5178,0;2.0523,-.391,0;1.4099,-.3874,0;3.1026,.5763,0;2.778,.0211,0;-.13,-1.8025,0;.1821,-2.7526,0;.5011,-2.1215,0;-2.2345,-1.0027,0;-1.2345,-1.0012,0;3.0484,1.7484,0;
Duplicates	CHEMBL5196475
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196250-0005196499/CHEMBL5196475.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196250-0005196499/CHEMBL5196475.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196250-0005196499/CHEMBL5196475.sdf