CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5188109 (2530051)

Formula C₂₂H₂₆FN₃O₄

MW 415.47

InChIKey MGNMWQTWYLWJEN-XBXBPLPCNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 56

Number_Heavy_Atoms 30

Number_Rings 2

Number_Bonds 57

Rotat_Bonds 11

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 7

HB_Donor 3

HB_Acceptor 4

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP 2.95

logP 3.592

PSA 98.74

MR 109.744

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -156.42042

PM7_Total_Energy_ev -5258.15208

PM7_Electronic_Energy_ev -44546.83067

PM7_Dipole_Debye 7.61637

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.511

PM7_LUMO_Energy_ev -1.026

PM7_COSMO_Area_square_ang 404.89

PM7_COSMO_Volue_cubic_ang 513.55

PM7_Electron_Affinity_ev 1.026

PM7_Ionization_Energy_ev 9.511

PM7_Energy_Gap_ev 8.485

PM7_Global_Hardness_ev 4.2425

PM7_Global_Softness_ev 0.2357100766057749

PM7_Chemical_Potential_ev -5.2685

PM7_Electronigativity_ev 5.2685

PM7_Back_Donation_Energy_ev -1.060625

PM7_Electrophilicity_ev 3.2713131703005303

OPENEYE_Name ~{N}-[2-(~{tert}-butylamino)-2-oxo-ethyl]-~{N}-[[2-fluoro-4-(hydroxycarbamoyl)phenyl]methyl]-2-methyl-benzamide

SMILES c1ccc(c(c1)C(=O)N(Cc2ccc(cc2F)C(=O)NO)CC(=O)NC(C)(C)C)C

Canonical_SMILES ONC(=O)c1ccc(c(c1)F)CN(C(=O)c1ccccc1C)CC(=O)NC(C)(C)C

InChI 1/C22H26FN3O4/c1-14-7-5-6-8-17(14)21(29)26(13-19(27)24-22(2,3)4)12-16-10-9-15(11-18(16)23)20(28)25-30/h5-11,30H,12-13H2,1-4H3,(H,24,27)(H,25,28)/f/h24-25H

InChI_3D 1S/C22H26FN3O4/c1-14-7-5-6-8-17(14)21(29)26(13-19(27)24-22(2,3)4)12-16-10-9-15(11-18(16)23)20(28)25-30/h5-11,30H,12-13H2,1-4H3,(H,24,27)(H,25,28)

AuxInfo 1/1/N:16,17,18,19,2,1,5,3,4,6,7,20,21,10,8,11,9,12,15,13,14,22,30,24,23,25,28,26,27,29/E:(2,3,4)/F:m/E:m/rA:56nCCCCCCCCCCCCCCCCCCCCCCNNNOOOOFHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;s2;d4;;s4d7;d3;d5s9;s6;s7d11;s8;s9;;s10;;;;s11;s15;s17s18s19;s13;s15s22;s14s20s21;d13;d14;d15;s23;s12;s1;s2;s3;s4;s5;s6;s7;s16;s16;s16;s17;s17;s17;s18;s18;s18;s19;s19;s19;s20;s20;s21;s21;s23;s24;s29;/rC:;-.8675,.4975,0;.8675,.4975,0;5.8527,4.3683,0;-.8675,1.5027,0;4.9852,3.8708,0;6.7202,2.8656,0;6.7202,3.8708,0;.8675,1.5027,0;0,2.0104,0;4.9852,2.8656,0;5.8527,2.3579,0;7.5855,4.372,0;2.3856,2.3732,0;3.2443,-.1293,0;0,3.0104,0;2.3709,-2.6268,0;3.3738,-1.6297,0;1.3738,-1.6238,0;4.1177,2.3681,0;3.2472,.8707,0;2.3738,-1.6268,0;8.4522,3.8733,0;2.3768,-.6268,0;3.2502,1.8707,0;7.584,5.372,0;2.3886,3.3732,0;4.1088,-.6319,0;9.3175,4.3745,0;5.8527,1.3579,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;5.8527,4.8683,0;-1.3012,1.7514,0;4.5525,4.1214,0;7.1539,2.6168,0;-.5,3.0104,0;.5,3.0104,0;0,3.5104,0;1.8709,-2.6253,0;2.8709,-2.6282,0;2.3694,-3.1268,0;3.3723,-2.1297,0;3.3753,-1.1297,0;3.8738,-1.6312,0;1.3753,-1.1238,0;1.3723,-2.1238,0;.8738,-1.6223,0;4.3664,1.9344,0;3.8689,2.8019,0;2.7472,.8722,0;3.7472,.8692,0;8.4529,3.3733,0;1.9445,-.3755,0;9.7509,4.1252,0;

Duplicates CHEMBL5188109

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188000-0005188249/CHEMBL5188109.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188000-0005188249/CHEMBL5188109.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188000-0005188249/CHEMBL5188109.sdf

Formula	C₂₂H₂₆FN₃O₄
MW	415.47
InChIKey	MGNMWQTWYLWJEN-XBXBPLPCNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	56
Number_Heavy_Atoms	30
Number_Rings	2
Number_Bonds	57
Rotat_Bonds	11
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	7
HB_Donor	3
HB_Acceptor	4
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	2.95
logP	3.592
PSA	98.74
MR	109.744
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-156.42042
PM7_Total_Energy_ev	-5258.15208
PM7_Electronic_Energy_ev	-44546.83067
PM7_Dipole_Debye	7.61637
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.511
PM7_LUMO_Energy_ev	-1.026
PM7_COSMO_Area_square_ang	404.89
PM7_COSMO_Volue_cubic_ang	513.55
PM7_Electron_Affinity_ev	1.026
PM7_Ionization_Energy_ev	9.511
PM7_Energy_Gap_ev	8.485
PM7_Global_Hardness_ev	4.2425
PM7_Global_Softness_ev	0.2357100766057749
PM7_Chemical_Potential_ev	-5.2685
PM7_Electronigativity_ev	5.2685
PM7_Back_Donation_Energy_ev	-1.060625
PM7_Electrophilicity_ev	3.2713131703005303
OPENEYE_Name	~{N}-[2-(~{tert}-butylamino)-2-oxo-ethyl]-~{N}-[[2-fluoro-4-(hydroxycarbamoyl)phenyl]methyl]-2-methyl-benzamide
SMILES	c1ccc(c(c1)C(=O)N(Cc2ccc(cc2F)C(=O)NO)CC(=O)NC(C)(C)C)C
Canonical_SMILES	ONC(=O)c1ccc(c(c1)F)CN(C(=O)c1ccccc1C)CC(=O)NC(C)(C)C
InChI	1/C22H26FN3O4/c1-14-7-5-6-8-17(14)21(29)26(13-19(27)24-22(2,3)4)12-16-10-9-15(11-18(16)23)20(28)25-30/h5-11,30H,12-13H2,1-4H3,(H,24,27)(H,25,28)/f/h24-25H
InChI_3D	1S/C22H26FN3O4/c1-14-7-5-6-8-17(14)21(29)26(13-19(27)24-22(2,3)4)12-16-10-9-15(11-18(16)23)20(28)25-30/h5-11,30H,12-13H2,1-4H3,(H,24,27)(H,25,28)
AuxInfo	1/1/N:16,17,18,19,2,1,5,3,4,6,7,20,21,10,8,11,9,12,15,13,14,22,30,24,23,25,28,26,27,29/E:(2,3,4)/F:m/E:m/rA:56nCCCCCCCCCCCCCCCCCCCCCCNNNOOOOFHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;s2;d4;;s4d7;d3;d5s9;s6;s7d11;s8;s9;;s10;;;;s11;s15;s17s18s19;s13;s15s22;s14s20s21;d13;d14;d15;s23;s12;s1;s2;s3;s4;s5;s6;s7;s16;s16;s16;s17;s17;s17;s18;s18;s18;s19;s19;s19;s20;s20;s21;s21;s23;s24;s29;/rC:;-.8675,.4975,0;.8675,.4975,0;5.8527,4.3683,0;-.8675,1.5027,0;4.9852,3.8708,0;6.7202,2.8656,0;6.7202,3.8708,0;.8675,1.5027,0;0,2.0104,0;4.9852,2.8656,0;5.8527,2.3579,0;7.5855,4.372,0;2.3856,2.3732,0;3.2443,-.1293,0;0,3.0104,0;2.3709,-2.6268,0;3.3738,-1.6297,0;1.3738,-1.6238,0;4.1177,2.3681,0;3.2472,.8707,0;2.3738,-1.6268,0;8.4522,3.8733,0;2.3768,-.6268,0;3.2502,1.8707,0;7.584,5.372,0;2.3886,3.3732,0;4.1088,-.6319,0;9.3175,4.3745,0;5.8527,1.3579,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;5.8527,4.8683,0;-1.3012,1.7514,0;4.5525,4.1214,0;7.1539,2.6168,0;-.5,3.0104,0;.5,3.0104,0;0,3.5104,0;1.8709,-2.6253,0;2.8709,-2.6282,0;2.3694,-3.1268,0;3.3723,-2.1297,0;3.3753,-1.1297,0;3.8738,-1.6312,0;1.3753,-1.1238,0;1.3723,-2.1238,0;.8738,-1.6223,0;4.3664,1.9344,0;3.8689,2.8019,0;2.7472,.8722,0;3.7472,.8692,0;8.4529,3.3733,0;1.9445,-.3755,0;9.7509,4.1252,0;
Duplicates	CHEMBL5188109
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188000-0005188249/CHEMBL5188109.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188000-0005188249/CHEMBL5188109.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188000-0005188249/CHEMBL5188109.sdf