CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5191680 (2534012)

Formula C₂₂H₂₆FN₃O₅

MW 431.46

InChIKey MNAHJEXKBZMHKS-XBXBPLPCNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 57

Number_Heavy_Atoms 31

Number_Rings 3

Number_Bonds 59

Rotat_Bonds 11

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 8

HB_Donor 3

HB_Acceptor 3

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 8

Lipinski_Violations 0

XLogP3 0

XLogP 1.32

logP 2.8857

PSA 100.13

MR 114.413

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -174.31089

PM7_Total_Energy_ev -5552.20749

PM7_Electronic_Energy_ev -48690.20431

PM7_Dipole_Debye 9.7355

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.913

PM7_LUMO_Energy_ev -1.028

PM7_COSMO_Area_square_ang 401.52

PM7_COSMO_Volue_cubic_ang 503.85

PM7_Electron_Affinity_ev 1.028

PM7_Ionization_Energy_ev 8.913

PM7_Energy_Gap_ev 7.885

PM7_Global_Hardness_ev 3.9425

PM7_Global_Softness_ev 0.2536461636017755

PM7_Chemical_Potential_ev -4.9705

PM7_Electronigativity_ev 4.9705

PM7_Back_Donation_Energy_ev -0.985625

PM7_Electrophilicity_ev 3.1332746036778696

OPENEYE_Name 5-fluoro-~{N}-[[2-[3-(hydroxyamino)-3-oxo-propyl]-4-methoxy-phenyl]methyl]-2-morpholino-benzamide

SMILES c1cc(cc(c1CNC(=O)c2cc(ccc2N3CCOCC3)F)CCC(=O)NO)OC

Canonical_SMILES ONC(=O)CCc1cc(OC)ccc1CNC(=O)c1cc(F)ccc1N1CCOCC1

InChI 1/C22H26FN3O5/c1-30-18-5-2-16(15(12-18)3-7-21(27)25-29)14-24-22(28)19-13-17(23)4-6-20(19)26-8-10-31-11-9-26/h2,4-6,12-13,29H,3,7-11,14H2,1H3,(H,24,28)(H,25,27)/f/h24-25H

InChI_3D 1S/C22H26FN3O5/c1-30-18-5-2-16(15(12-18)3-7-21(27)25-29)14-24-22(28)19-13-17(23)4-6-20(19)26-8-10-31-11-9-26/h2,4-6,12-13,29H,3,7-11,14H2,1H3,(H,24,28)(H,25,27)

AuxInfo 1/1/N:19,1,20,4,3,2,22,15,16,17,18,6,5,21,9,8,12,11,7,10,14,13,31,24,25,23,27,26,29,30,28/E:(8,9)(10,11)/F:m/E:m/rA:57nCCCCCCCCCCCCCCCCCCCCCCNNNOOOOOFHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;d2;;;s5;s1;s6d8;s2d7;s3d6;s4d5;s7;;;;s15;s16;;s9;s8;s14s20;s10s15s16;s13s21;s14;d13;d14;s17s18;s25;s11s19;s12;s1;s2;s3;s4;s5;s6;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s19;s20;s20;s21;s21;s22;s22;s24;s25;s29;/rC:5.8423,.386,0;0,-1.995,0;6.7121,.8899,0;0,-3.0002,0;1.735,-3.0002,0;7.5817,-.6114,0;1.735,-1.995,0;5.8466,-.614,0;6.7119,-1.1153,0;.8675,-1.4975,0;7.5862,.3937,0;.8675,-3.5079,0;3.2493,-1.1178,0;6.712,-4.1153,0;;1.735,0,0;0,1.0052,0;1.735,1.0052,0;8.4501,1.895,0;6.7119,-2.1153,0;4.9813,-1.1153,0;6.7119,-3.1153,0;.8675,-.4975,0;4.116,-1.6165,0;7.578,-4.6153,0;3.2478,-.1178,0;5.8459,-4.6153,0;.8675,1.5129,0;7.578,-5.6153,0;8.4515,.895,0;.8675,-4.5079,0;5.4085,.6347,0;-.4326,-1.7444,0;6.7099,1.3899,0;-.4337,-3.2489,0;2.1688,-3.2489,0;8.0144,-.8621,0;-.1701,-.4702,0;-.4925,.0863,0;2.2275,.0863,0;1.9051,-.4702,0;-.4922,.9174,0;-.1729,1.4744,0;1.9079,1.4744,0;2.2272,.9174,0;7.9501,1.8942,0;8.9501,1.8957,0;8.4493,2.395,0;7.2119,-2.1153,0;6.2119,-2.1153,0;4.7307,-.6826,0;5.232,-1.5479,0;6.2119,-3.1153,0;7.2119,-3.1153,0;4.1168,-2.1165,0;8.011,-4.3653,0;8.011,-5.8653,0;

Duplicates CHEMBL5191680

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191500-0005191749/CHEMBL5191680.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191500-0005191749/CHEMBL5191680.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191500-0005191749/CHEMBL5191680.sdf

Formula	C₂₂H₂₆FN₃O₅
MW	431.46
InChIKey	MNAHJEXKBZMHKS-XBXBPLPCNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	57
Number_Heavy_Atoms	31
Number_Rings	3
Number_Bonds	59
Rotat_Bonds	11
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	8
HB_Donor	3
HB_Acceptor	3
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	8
Lipinski_Violations	0
XLogP3	0
XLogP	1.32
logP	2.8857
PSA	100.13
MR	114.413
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-174.31089
PM7_Total_Energy_ev	-5552.20749
PM7_Electronic_Energy_ev	-48690.20431
PM7_Dipole_Debye	9.7355
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.913
PM7_LUMO_Energy_ev	-1.028
PM7_COSMO_Area_square_ang	401.52
PM7_COSMO_Volue_cubic_ang	503.85
PM7_Electron_Affinity_ev	1.028
PM7_Ionization_Energy_ev	8.913
PM7_Energy_Gap_ev	7.885
PM7_Global_Hardness_ev	3.9425
PM7_Global_Softness_ev	0.2536461636017755
PM7_Chemical_Potential_ev	-4.9705
PM7_Electronigativity_ev	4.9705
PM7_Back_Donation_Energy_ev	-0.985625
PM7_Electrophilicity_ev	3.1332746036778696
OPENEYE_Name	5-fluoro-~{N}-[[2-[3-(hydroxyamino)-3-oxo-propyl]-4-methoxy-phenyl]methyl]-2-morpholino-benzamide
SMILES	c1cc(cc(c1CNC(=O)c2cc(ccc2N3CCOCC3)F)CCC(=O)NO)OC
Canonical_SMILES	ONC(=O)CCc1cc(OC)ccc1CNC(=O)c1cc(F)ccc1N1CCOCC1
InChI	1/C22H26FN3O5/c1-30-18-5-2-16(15(12-18)3-7-21(27)25-29)14-24-22(28)19-13-17(23)4-6-20(19)26-8-10-31-11-9-26/h2,4-6,12-13,29H,3,7-11,14H2,1H3,(H,24,28)(H,25,27)/f/h24-25H
InChI_3D	1S/C22H26FN3O5/c1-30-18-5-2-16(15(12-18)3-7-21(27)25-29)14-24-22(28)19-13-17(23)4-6-20(19)26-8-10-31-11-9-26/h2,4-6,12-13,29H,3,7-11,14H2,1H3,(H,24,28)(H,25,27)
AuxInfo	1/1/N:19,1,20,4,3,2,22,15,16,17,18,6,5,21,9,8,12,11,7,10,14,13,31,24,25,23,27,26,29,30,28/E:(8,9)(10,11)/F:m/E:m/rA:57nCCCCCCCCCCCCCCCCCCCCCCNNNOOOOOFHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;d2;;;s5;s1;s6d8;s2d7;s3d6;s4d5;s7;;;;s15;s16;;s9;s8;s14s20;s10s15s16;s13s21;s14;d13;d14;s17s18;s25;s11s19;s12;s1;s2;s3;s4;s5;s6;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s19;s20;s20;s21;s21;s22;s22;s24;s25;s29;/rC:5.8423,.386,0;0,-1.995,0;6.7121,.8899,0;0,-3.0002,0;1.735,-3.0002,0;7.5817,-.6114,0;1.735,-1.995,0;5.8466,-.614,0;6.7119,-1.1153,0;.8675,-1.4975,0;7.5862,.3937,0;.8675,-3.5079,0;3.2493,-1.1178,0;6.712,-4.1153,0;;1.735,0,0;0,1.0052,0;1.735,1.0052,0;8.4501,1.895,0;6.7119,-2.1153,0;4.9813,-1.1153,0;6.7119,-3.1153,0;.8675,-.4975,0;4.116,-1.6165,0;7.578,-4.6153,0;3.2478,-.1178,0;5.8459,-4.6153,0;.8675,1.5129,0;7.578,-5.6153,0;8.4515,.895,0;.8675,-4.5079,0;5.4085,.6347,0;-.4326,-1.7444,0;6.7099,1.3899,0;-.4337,-3.2489,0;2.1688,-3.2489,0;8.0144,-.8621,0;-.1701,-.4702,0;-.4925,.0863,0;2.2275,.0863,0;1.9051,-.4702,0;-.4922,.9174,0;-.1729,1.4744,0;1.9079,1.4744,0;2.2272,.9174,0;7.9501,1.8942,0;8.9501,1.8957,0;8.4493,2.395,0;7.2119,-2.1153,0;6.2119,-2.1153,0;4.7307,-.6826,0;5.232,-1.5479,0;6.2119,-3.1153,0;7.2119,-3.1153,0;4.1168,-2.1165,0;8.011,-4.3653,0;8.011,-5.8653,0;
Duplicates	CHEMBL5191680
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191500-0005191749/CHEMBL5191680.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191500-0005191749/CHEMBL5191680.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191500-0005191749/CHEMBL5191680.sdf