CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5190554 (2532792)

Formula C₂₄H₂₈FN₃O₄

MW 441.5

InChIKey OSESKYOKQSXMFJ-PJQSKVNONA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 60

Number_Heavy_Atoms 32

Number_Rings 3

Number_Bonds 62

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 3.67

logP 4.1262

PSA 98.74

MR 117.206

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -153.90157

PM7_Total_Energy_ev -5530.8908

PM7_Electronic_Energy_ev -48166.82591

PM7_Dipole_Debye 7.97751

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.523

PM7_LUMO_Energy_ev -1.03

PM7_COSMO_Area_square_ang 433.09

PM7_COSMO_Volue_cubic_ang 536.54

PM7_Electron_Affinity_ev 1.03

PM7_Ionization_Energy_ev 9.523

PM7_Energy_Gap_ev 8.493

PM7_Global_Hardness_ev 4.2465

PM7_Global_Softness_ev 0.23548804898151418

PM7_Chemical_Potential_ev -5.2765

PM7_Electronigativity_ev 5.2765

PM7_Back_Donation_Energy_ev -1.061625

PM7_Electrophilicity_ev 3.278164635582244

OPENEYE_Name ~{N}-[2-(cyclohexylamino)-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)NC3CCCCC3)C

Canonical_SMILES ONC(=O)c1ccc(c(c1)F)CN(C(=O)c1ccccc1C)CC(=O)NC1CCCCC1

InChI 1/C24H28FN3O4/c1-16-7-5-6-10-20(16)24(31)28(15-22(29)26-19-8-3-2-4-9-19)14-18-12-11-17(13-21(18)25)23(30)27-32/h5-7,10-13,19,32H,2-4,8-9,14-15H2,1H3,(H,26,29)(H,27,30)/f/h26-27H

InChI_3D 1S/C24H28FN3O4/c1-16-7-5-6-10-20(16)24(31)28(15-22(29)26-19-8-3-2-4-9-19)14-18-12-11-17(13-21(18)25)23(30)27-32/h5-7,10-13,19,32H,2-4,8-9,14-15H2,1H3,(H,26,29)(H,27,30)

AuxInfo 1/1/N:22,16,17,18,2,1,5,19,20,3,4,6,7,23,24,10,8,11,21,9,12,15,13,14,32,26,25,27,30,28,29,31/E:(3,4)(8,9)/F:m/E:m/rA:60nCCCCCCCCCCCCCCCCCCCCCCCCNNNOOOOFHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;s2;d4;;s4d7;d3;d5s9;s6;s7d11;s8;s9;;;s16;s16;s17;s18;s19s20;s10;s11;s15;s13;s15s21;s14s23s24;d13;d14;d15;s25;s12;s1;s2;s3;s4;s5;s6;s7;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s22;s22;s22;s23;s23;s24;s24;s25;s26;s31;/rC:;-.8675,.4975,0;.8675,.4975,0;2.3656,-2.3768,0;-.8675,1.5027,0;2.3686,-1.3768,0;4.1007,-2.387,0;3.2272,-2.8844,0;.8675,1.5027,0;0,2.0104,0;3.2421,-.8793,0;4.1125,-1.3819,0;3.2198,-3.8844,0;2.3856,2.3732,0;4.9852,2.8656,0;9.3459,2.8747,0;8.7016,2.1099,0;9.0113,3.8171,0;7.7125,2.2893,0;8.0222,3.9965,0;7.3678,3.2335,0;0,3.0104,0;3.2472,.8707,0;4.1177,2.3681,0;4.0822,-4.3907,0;5.8497,2.363,0;3.2502,1.8707,0;2.3502,-4.378,0;2.3886,3.3732,0;4.9881,3.8656,0;4.0748,-5.3907,0;4.9815,-.887,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;1.9311,-2.6242,0;-1.3012,1.7514,0;1.9367,-1.1248,0;4.5315,-2.6408,0;9.7804,3.1221,0;9.6658,2.4904,0;9.1339,1.8586,0;8.5287,1.6408,0;9.0142,4.3171,0;9.5043,3.9005,0;7.7111,1.7893,0;7.22,2.203,0;7.5914,4.2503,0;8.1965,4.4651,0;7.0491,3.6188,0;-.5,3.0104,0;.5,3.0104,0;0,3.5104,0;3.7472,.8692,0;2.7472,.8722,0;3.8689,2.8019,0;4.3664,1.9344,0;4.517,-4.1439,0;5.8482,1.863,0;4.506,-5.6439,0;

Duplicates CHEMBL5190554

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190500-0005190749/CHEMBL5190554.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190500-0005190749/CHEMBL5190554.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190500-0005190749/CHEMBL5190554.sdf

Formula	C₂₄H₂₈FN₃O₄
MW	441.5
InChIKey	OSESKYOKQSXMFJ-PJQSKVNONA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	60
Number_Heavy_Atoms	32
Number_Rings	3
Number_Bonds	62
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	3.67
logP	4.1262
PSA	98.74
MR	117.206
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-153.90157
PM7_Total_Energy_ev	-5530.8908
PM7_Electronic_Energy_ev	-48166.82591
PM7_Dipole_Debye	7.97751
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.523
PM7_LUMO_Energy_ev	-1.03
PM7_COSMO_Area_square_ang	433.09
PM7_COSMO_Volue_cubic_ang	536.54
PM7_Electron_Affinity_ev	1.03
PM7_Ionization_Energy_ev	9.523
PM7_Energy_Gap_ev	8.493
PM7_Global_Hardness_ev	4.2465
PM7_Global_Softness_ev	0.23548804898151418
PM7_Chemical_Potential_ev	-5.2765
PM7_Electronigativity_ev	5.2765
PM7_Back_Donation_Energy_ev	-1.061625
PM7_Electrophilicity_ev	3.278164635582244
OPENEYE_Name	~{N}-[2-(cyclohexylamino)-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)NC3CCCCC3)C
Canonical_SMILES	ONC(=O)c1ccc(c(c1)F)CN(C(=O)c1ccccc1C)CC(=O)NC1CCCCC1
InChI	1/C24H28FN3O4/c1-16-7-5-6-10-20(16)24(31)28(15-22(29)26-19-8-3-2-4-9-19)14-18-12-11-17(13-21(18)25)23(30)27-32/h5-7,10-13,19,32H,2-4,8-9,14-15H2,1H3,(H,26,29)(H,27,30)/f/h26-27H
InChI_3D	1S/C24H28FN3O4/c1-16-7-5-6-10-20(16)24(31)28(15-22(29)26-19-8-3-2-4-9-19)14-18-12-11-17(13-21(18)25)23(30)27-32/h5-7,10-13,19,32H,2-4,8-9,14-15H2,1H3,(H,26,29)(H,27,30)
AuxInfo	1/1/N:22,16,17,18,2,1,5,19,20,3,4,6,7,23,24,10,8,11,21,9,12,15,13,14,32,26,25,27,30,28,29,31/E:(3,4)(8,9)/F:m/E:m/rA:60nCCCCCCCCCCCCCCCCCCCCCCCCNNNOOOOFHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;s2;d4;;s4d7;d3;d5s9;s6;s7d11;s8;s9;;;s16;s16;s17;s18;s19s20;s10;s11;s15;s13;s15s21;s14s23s24;d13;d14;d15;s25;s12;s1;s2;s3;s4;s5;s6;s7;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s22;s22;s22;s23;s23;s24;s24;s25;s26;s31;/rC:;-.8675,.4975,0;.8675,.4975,0;2.3656,-2.3768,0;-.8675,1.5027,0;2.3686,-1.3768,0;4.1007,-2.387,0;3.2272,-2.8844,0;.8675,1.5027,0;0,2.0104,0;3.2421,-.8793,0;4.1125,-1.3819,0;3.2198,-3.8844,0;2.3856,2.3732,0;4.9852,2.8656,0;9.3459,2.8747,0;8.7016,2.1099,0;9.0113,3.8171,0;7.7125,2.2893,0;8.0222,3.9965,0;7.3678,3.2335,0;0,3.0104,0;3.2472,.8707,0;4.1177,2.3681,0;4.0822,-4.3907,0;5.8497,2.363,0;3.2502,1.8707,0;2.3502,-4.378,0;2.3886,3.3732,0;4.9881,3.8656,0;4.0748,-5.3907,0;4.9815,-.887,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;1.9311,-2.6242,0;-1.3012,1.7514,0;1.9367,-1.1248,0;4.5315,-2.6408,0;9.7804,3.1221,0;9.6658,2.4904,0;9.1339,1.8586,0;8.5287,1.6408,0;9.0142,4.3171,0;9.5043,3.9005,0;7.7111,1.7893,0;7.22,2.203,0;7.5914,4.2503,0;8.1965,4.4651,0;7.0491,3.6188,0;-.5,3.0104,0;.5,3.0104,0;0,3.5104,0;3.7472,.8692,0;2.7472,.8722,0;3.8689,2.8019,0;4.3664,1.9344,0;4.517,-4.1439,0;5.8482,1.863,0;4.506,-5.6439,0;
Duplicates	CHEMBL5190554
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190500-0005190749/CHEMBL5190554.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190500-0005190749/CHEMBL5190554.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190500-0005190749/CHEMBL5190554.sdf