CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5189808 (2531933)

Formula C₂₆H₂₆FN₃O₄

MW 463.51

InChIKey XBOCJJKBIHPDJL-LKHHGCNMNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 60

Number_Heavy_Atoms 34

Number_Rings 3

Number_Bonds 62

Rotat_Bonds 12

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 3.62

logP 4.3021

PSA 98.74

MR 124.738

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -122.34034

PM7_Total_Energy_ev -5748.86064

PM7_Electronic_Energy_ev -52845.26334

PM7_Dipole_Debye 7.11051

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.395

PM7_LUMO_Energy_ev -0.85

PM7_COSMO_Area_square_ang 426.29

PM7_COSMO_Volue_cubic_ang 566.08

PM7_Electron_Affinity_ev 0.85

PM7_Ionization_Energy_ev 9.395

PM7_Energy_Gap_ev 8.545

PM7_Global_Hardness_ev 4.2725

PM7_Global_Softness_ev 0.23405500292568754

PM7_Chemical_Potential_ev -5.1225

PM7_Electronigativity_ev 5.1225

PM7_Back_Donation_Energy_ev -1.068125

PM7_Electrophilicity_ev 3.0708023698069047

OPENEYE_Name ~{N}-[2-(benzylamino)-2-oxo-ethyl]-~{N}-[[2-fluoro-4-(hydroxycarbamoyl)phenyl]methyl]-3,5-dimethyl-benzamide

SMILES c1ccc(cc1)CNC(=O)CN(C(=O)c2cc(cc(c2)C)C)Cc3ccc(cc3F)C(=O)NO

Canonical_SMILES ONC(=O)c1ccc(c(c1)F)CN(C(=O)c1cc(C)cc(c1)C)CC(=O)NCc1ccccc1

InChI 1/C26H26FN3O4/c1-17-10-18(2)12-22(11-17)26(33)30(16-24(31)28-14-19-6-4-3-5-7-19)15-21-9-8-20(13-23(21)27)25(32)29-34/h3-13,34H,14-16H2,1-2H3,(H,28,31)(H,29,32)/f/h28-29H

InChI_3D 1S/C26H26FN3O4/c1-17-10-18(2)12-22(11-17)26(33)30(16-24(31)28-14-19-6-4-3-5-7-19)15-21-9-8-20(13-23(21)27)25(32)29-34/h3-13,34H,14-16H2,1-2H3,(H,28,31)(H,29,32)

AuxInfo 1/1/N:22,23,1,2,3,5,6,4,7,11,8,9,10,24,25,26,16,17,14,12,15,13,18,21,19,20,34,28,27,29,32,30,31,33/E:(1,2)(4,5)(6,7)(11,12)(17,18)/F:m/E:m/rA:60nCCCCCCCCCCCCCCCCCCCCCCCCCCNNNOOOOFHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;s2;d3;d4;;;;;s4d10;d8s9;d5s6;s7;s8d11;d9s11;s10d15;s12;s13;;s16;s17;s14;s15;s21;s19;s21s24;s20s25s26;d19;d20;d21;s27;s18;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s22;s22;s22;s23;s23;s23;s24;s24;s25;s25;s26;s26;s27;s28;s33;/rC:;-.8675,.4975,0;.8675,.4975,0;2.3786,9.3907,0;-.8675,1.5027,0;.8675,1.5027,0;1.5126,8.8906,0;-2.5974,9.2617,0;-.8623,9.2643,0;3.2505,7.8905,0;-1.7319,10.7656,0;3.2476,8.8957,0;-1.7321,8.7604,0;0,2.0104,0;1.5155,7.8854,0;-2.6017,10.2617,0;-.8578,10.2694,0;2.3845,7.3803,0;4.1114,9.3995,0;-1.7321,7.0104,0;-.866,4.5104,0;-3.4692,10.7592,0;.0075,10.7707,0;0,3.0104,0;0,7.0104,0;-.866,5.5104,0;4.9796,8.9033,0;0,4.0104,0;-.866,6.5104,0;4.107,10.3995,0;-2.5981,6.5104,0;-1.7321,4.0104,0;5.8434,9.4071,0;2.3875,6.3803,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;2.3771,9.8907,0;-1.3012,1.7514,0;1.3012,1.7514,0;1.0792,9.1399,0;-3.03,9.011,0;-.4296,9.0136,0;3.685,7.6431,0;-1.7341,11.2656,0;-3.2205,11.1929,0;-3.7179,10.3254,0;-3.9029,11.0079,0;.2581,10.338,0;-.2431,11.2033,0;.4402,11.0213,0;-.5,3.0104,0;.5,3.0104,0;.25,6.5774,0;-.25,7.4434,0;-1.366,5.5104,0;-.366,5.5104,0;4.9818,8.4033,0;.433,4.2604,0;6.2775,9.1591,0;

Duplicates CHEMBL5189808

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189750-0005189999/CHEMBL5189808.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189750-0005189999/CHEMBL5189808.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189750-0005189999/CHEMBL5189808.sdf

Formula	C₂₆H₂₆FN₃O₄
MW	463.51
InChIKey	XBOCJJKBIHPDJL-LKHHGCNMNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	60
Number_Heavy_Atoms	34
Number_Rings	3
Number_Bonds	62
Rotat_Bonds	12
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	3.62
logP	4.3021
PSA	98.74
MR	124.738
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-122.34034
PM7_Total_Energy_ev	-5748.86064
PM7_Electronic_Energy_ev	-52845.26334
PM7_Dipole_Debye	7.11051
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.395
PM7_LUMO_Energy_ev	-0.85
PM7_COSMO_Area_square_ang	426.29
PM7_COSMO_Volue_cubic_ang	566.08
PM7_Electron_Affinity_ev	0.85
PM7_Ionization_Energy_ev	9.395
PM7_Energy_Gap_ev	8.545
PM7_Global_Hardness_ev	4.2725
PM7_Global_Softness_ev	0.23405500292568754
PM7_Chemical_Potential_ev	-5.1225
PM7_Electronigativity_ev	5.1225
PM7_Back_Donation_Energy_ev	-1.068125
PM7_Electrophilicity_ev	3.0708023698069047
OPENEYE_Name	~{N}-[2-(benzylamino)-2-oxo-ethyl]-~{N}-[[2-fluoro-4-(hydroxycarbamoyl)phenyl]methyl]-3,5-dimethyl-benzamide
SMILES	c1ccc(cc1)CNC(=O)CN(C(=O)c2cc(cc(c2)C)C)Cc3ccc(cc3F)C(=O)NO
Canonical_SMILES	ONC(=O)c1ccc(c(c1)F)CN(C(=O)c1cc(C)cc(c1)C)CC(=O)NCc1ccccc1
InChI	1/C26H26FN3O4/c1-17-10-18(2)12-22(11-17)26(33)30(16-24(31)28-14-19-6-4-3-5-7-19)15-21-9-8-20(13-23(21)27)25(32)29-34/h3-13,34H,14-16H2,1-2H3,(H,28,31)(H,29,32)/f/h28-29H
InChI_3D	1S/C26H26FN3O4/c1-17-10-18(2)12-22(11-17)26(33)30(16-24(31)28-14-19-6-4-3-5-7-19)15-21-9-8-20(13-23(21)27)25(32)29-34/h3-13,34H,14-16H2,1-2H3,(H,28,31)(H,29,32)
AuxInfo	1/1/N:22,23,1,2,3,5,6,4,7,11,8,9,10,24,25,26,16,17,14,12,15,13,18,21,19,20,34,28,27,29,32,30,31,33/E:(1,2)(4,5)(6,7)(11,12)(17,18)/F:m/E:m/rA:60nCCCCCCCCCCCCCCCCCCCCCCCCCCNNNOOOOFHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;s2;d3;d4;;;;;s4d10;d8s9;d5s6;s7;s8d11;d9s11;s10d15;s12;s13;;s16;s17;s14;s15;s21;s19;s21s24;s20s25s26;d19;d20;d21;s27;s18;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s22;s22;s22;s23;s23;s23;s24;s24;s25;s25;s26;s26;s27;s28;s33;/rC:;-.8675,.4975,0;.8675,.4975,0;2.3786,9.3907,0;-.8675,1.5027,0;.8675,1.5027,0;1.5126,8.8906,0;-2.5974,9.2617,0;-.8623,9.2643,0;3.2505,7.8905,0;-1.7319,10.7656,0;3.2476,8.8957,0;-1.7321,8.7604,0;0,2.0104,0;1.5155,7.8854,0;-2.6017,10.2617,0;-.8578,10.2694,0;2.3845,7.3803,0;4.1114,9.3995,0;-1.7321,7.0104,0;-.866,4.5104,0;-3.4692,10.7592,0;.0075,10.7707,0;0,3.0104,0;0,7.0104,0;-.866,5.5104,0;4.9796,8.9033,0;0,4.0104,0;-.866,6.5104,0;4.107,10.3995,0;-2.5981,6.5104,0;-1.7321,4.0104,0;5.8434,9.4071,0;2.3875,6.3803,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;2.3771,9.8907,0;-1.3012,1.7514,0;1.3012,1.7514,0;1.0792,9.1399,0;-3.03,9.011,0;-.4296,9.0136,0;3.685,7.6431,0;-1.7341,11.2656,0;-3.2205,11.1929,0;-3.7179,10.3254,0;-3.9029,11.0079,0;.2581,10.338,0;-.2431,11.2033,0;.4402,11.0213,0;-.5,3.0104,0;.5,3.0104,0;.25,6.5774,0;-.25,7.4434,0;-1.366,5.5104,0;-.366,5.5104,0;4.9818,8.4033,0;.433,4.2604,0;6.2775,9.1591,0;
Duplicates	CHEMBL5189808
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189750-0005189999/CHEMBL5189808.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189750-0005189999/CHEMBL5189808.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189750-0005189999/CHEMBL5189808.sdf