CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5199763 (2542759)

Formula C₁₇H₁₅FN₂O₄

MW 330.32

InChIKey FZSKYEJXQGIXPU-LILDFLRNNA-N

Entry_Date 2023-10-01

Net_Charge 0

Number_Atoms 39

Number_Heavy_Atoms 24

Number_Rings 3

Number_Bonds 41

Rotat_Bonds 5

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 6

HB_Donor 2

HB_Acceptor 3

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 1.43

logP 2.2848

PSA 78.87

MR 88.5642

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -145.77705

PM7_Total_Energy_ev -4309.29884

PM7_Electronic_Energy_ev -28770.17451

PM7_Dipole_Debye 8.32327

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.401

PM7_LUMO_Energy_ev -1.087

PM7_COSMO_Area_square_ang 331.11

PM7_COSMO_Volue_cubic_ang 363.77

PM7_Electron_Affinity_ev 1.087

PM7_Ionization_Energy_ev 8.401

PM7_Energy_Gap_ev 7.314

PM7_Global_Hardness_ev 3.657

PM7_Global_Softness_ev 0.27344818156959255

PM7_Chemical_Potential_ev -4.744

PM7_Electronigativity_ev 4.744

PM7_Back_Donation_Energy_ev -0.91425

PM7_Electrophilicity_ev 3.077048947224501

OPENEYE_Name 5-fluoro-2-hydroxy-~{N}-[4-(3-oxomorpholin-4-yl)phenyl]benzamide

SMILES c1cc(ccc1N2C(=O)COCC2)NC(=O)c3cc(ccc3O)F

Canonical_SMILES Fc1ccc(c(c1)C(=O)Nc1ccc(cc1)N1CCOCC1=O)O

InChI 1/C17H15FN2O4/c18-11-1-6-15(21)14(9-11)17(23)19-12-2-4-13(5-3-12)20-7-8-24-10-16(20)22/h1-6,9,21H,7-8,10H2,(H,19,23)/f/h19H

InChI_3D 1S/C17H15FN2O4/c18-11-1-6-15(21)14(9-11)17(23)19-12-2-4-13(5-3-12)20-7-8-24-10-16(20)22/h1-6,9,21H,7-8,10H2,(H,19,23)

AuxInfo 1/1/N:6,3,4,1,2,5,16,17,7,15,12,10,9,8,11,13,14,24,19,18,23,20,21,22/E:(2,3)(4,5)/F:m/E:m/rA:39nCCCCCCCCCCCCCCCCCNNOOOOFHHHHHHHHHHHHHHH/rB:;d1;s2;;d5;;s7;s1d2;s3d4;s5d8;s6d7;;s8;s13;;s16;s9s13s16;s10s14;d13;d14;s15s17;s11;s12;s1;s2;s3;s4;s5;s6;s7;s15;s15;s16;s16;s17;s17;s19;s23;/rC:1.735,-1.995,0;0,-1.995,0;1.735,-3.0002,0;0,-3.0002,0;2.6032,-7.5092,0;1.7334,-8.0131,0;.8637,-6.5118,0;1.7335,-6.0079,0;.8675,-1.4975,0;.8675,-3.5079,0;2.5989,-6.5092,0;.8593,-7.5169,0;;1.7335,-5.0079,0;0,1.0052,0;1.735,0,0;1.735,1.0052,0;.8675,-.4975,0;.8675,-4.5079,0;-.8653,-.5013,0;2.5996,-4.5079,0;.8675,1.5129,0;3.4642,-6.0079,0;-.006,-8.0182,0;2.1677,-1.7444,0;-.4326,-1.7444,0;2.1688,-3.2489,0;-.4337,-3.2489,0;3.0369,-7.7579,0;1.7356,-8.5131,0;.4311,-6.2611,0;-.4922,.9174,0;-.1729,1.4744,0;2.2275,.0863,0;1.9051,-.4702,0;1.9079,1.4744,0;2.2272,.9174,0;.4345,-4.7579,0;3.4634,-5.5079,0;

Duplicates CHEMBL5199763

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199750-0005199999/CHEMBL5199763.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199750-0005199999/CHEMBL5199763.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199750-0005199999/CHEMBL5199763.sdf

Formula	C₁₇H₁₅FN₂O₄
MW	330.32
InChIKey	FZSKYEJXQGIXPU-LILDFLRNNA-N
Entry_Date	2023-10-01
Net_Charge	0
Number_Atoms	39
Number_Heavy_Atoms	24
Number_Rings	3
Number_Bonds	41
Rotat_Bonds	5
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	6
HB_Donor	2
HB_Acceptor	3
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	1.43
logP	2.2848
PSA	78.87
MR	88.5642
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-145.77705
PM7_Total_Energy_ev	-4309.29884
PM7_Electronic_Energy_ev	-28770.17451
PM7_Dipole_Debye	8.32327
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.401
PM7_LUMO_Energy_ev	-1.087
PM7_COSMO_Area_square_ang	331.11
PM7_COSMO_Volue_cubic_ang	363.77
PM7_Electron_Affinity_ev	1.087
PM7_Ionization_Energy_ev	8.401
PM7_Energy_Gap_ev	7.314
PM7_Global_Hardness_ev	3.657
PM7_Global_Softness_ev	0.27344818156959255
PM7_Chemical_Potential_ev	-4.744
PM7_Electronigativity_ev	4.744
PM7_Back_Donation_Energy_ev	-0.91425
PM7_Electrophilicity_ev	3.077048947224501
OPENEYE_Name	5-fluoro-2-hydroxy-~{N}-[4-(3-oxomorpholin-4-yl)phenyl]benzamide
SMILES	c1cc(ccc1N2C(=O)COCC2)NC(=O)c3cc(ccc3O)F
Canonical_SMILES	Fc1ccc(c(c1)C(=O)Nc1ccc(cc1)N1CCOCC1=O)O
InChI	1/C17H15FN2O4/c18-11-1-6-15(21)14(9-11)17(23)19-12-2-4-13(5-3-12)20-7-8-24-10-16(20)22/h1-6,9,21H,7-8,10H2,(H,19,23)/f/h19H
InChI_3D	1S/C17H15FN2O4/c18-11-1-6-15(21)14(9-11)17(23)19-12-2-4-13(5-3-12)20-7-8-24-10-16(20)22/h1-6,9,21H,7-8,10H2,(H,19,23)
AuxInfo	1/1/N:6,3,4,1,2,5,16,17,7,15,12,10,9,8,11,13,14,24,19,18,23,20,21,22/E:(2,3)(4,5)/F:m/E:m/rA:39nCCCCCCCCCCCCCCCCCNNOOOOFHHHHHHHHHHHHHHH/rB:;d1;s2;;d5;;s7;s1d2;s3d4;s5d8;s6d7;;s8;s13;;s16;s9s13s16;s10s14;d13;d14;s15s17;s11;s12;s1;s2;s3;s4;s5;s6;s7;s15;s15;s16;s16;s17;s17;s19;s23;/rC:1.735,-1.995,0;0,-1.995,0;1.735,-3.0002,0;0,-3.0002,0;2.6032,-7.5092,0;1.7334,-8.0131,0;.8637,-6.5118,0;1.7335,-6.0079,0;.8675,-1.4975,0;.8675,-3.5079,0;2.5989,-6.5092,0;.8593,-7.5169,0;;1.7335,-5.0079,0;0,1.0052,0;1.735,0,0;1.735,1.0052,0;.8675,-.4975,0;.8675,-4.5079,0;-.8653,-.5013,0;2.5996,-4.5079,0;.8675,1.5129,0;3.4642,-6.0079,0;-.006,-8.0182,0;2.1677,-1.7444,0;-.4326,-1.7444,0;2.1688,-3.2489,0;-.4337,-3.2489,0;3.0369,-7.7579,0;1.7356,-8.5131,0;.4311,-6.2611,0;-.4922,.9174,0;-.1729,1.4744,0;2.2275,.0863,0;1.9051,-.4702,0;1.9079,1.4744,0;2.2272,.9174,0;.4345,-4.7579,0;3.4634,-5.5079,0;
Duplicates	CHEMBL5199763
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199750-0005199999/CHEMBL5199763.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199750-0005199999/CHEMBL5199763.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199750-0005199999/CHEMBL5199763.sdf