CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5188623_s0 (2530612)

Formula C₂₈H₂₆FN₃O₃

MW 471.53

InChIKey USOVOWGAZPCBIJ-VJSLDGLSNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 61

Number_Heavy_Atoms 0

Number_Rings 4

Number_Bonds 64

Rotat_Bonds 9

Unbranched_Chain 0

Chiral_Centers 0

ONatoms 6

HB_Donor 1

HB_Acceptor 3

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 0

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 0

Lipinski_Violations 0

XLogP3 0

XLogP 0

logP 6.211

PSA 75.44

MR 133.167

ABS 0

PM7_Heat_of_Formation_kcal_per_mol -52.88635

PM7_Total_Energy_ev -5698.66048

PM7_Electronic_Energy_ev -51971.9114

PM7_Dipole_Debye 8.37923

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.992

PM7_LUMO_Energy_ev -0.588

PM7_COSMO_Area_square_ang 469.51

PM7_COSMO_Volue_cubic_ang 572.9

PM7_Electron_Affinity_ev 0.588

PM7_Ionization_Energy_ev 8.992

PM7_Energy_Gap_ev 8.404

PM7_Global_Hardness_ev 4.202

PM7_Global_Softness_ev 0.23798191337458352

PM7_Chemical_Potential_ev -4.79

PM7_Electronigativity_ev 4.79

PM7_Back_Donation_Energy_ev -1.0505

PM7_Electrophilicity_ev 2.730140409328891

OPENEYE_Name ~{N}-(4-~{tert}-butylphenyl)-~{N}-[(1~{R})-2-(4-fluoroanilino)-2-oxo-1-(3-pyridyl)ethyl]furan-2-carboxamide

SMILES c1cc(cnc1)C(C(=O)Nc2ccc(cc2)F)N(c3ccc(cc3)C(C)(C)C)C(=O)c4ccco4

Canonical_SMILES Fc1ccc(cc1)NC(=O)[C@H](N(C(=O)c1ccco1)c1ccc(cc1)C(C)(C)C)c1cccnc1

InChI 1/C28H26FN3O3/c1-28(2,3)20-8-14-23(15-9-20)32(27(34)24-7-5-17-35-24)25(19-6-4-16-30-18-19)26(33)31-22-12-10-21(29)11-13-22/h4-18,25H,1-3H3,(H,31,33)/f/h31H

InChI_3D 1S/C28H26FN3O3/c1-28(2,3)20-8-14-23(15-9-20)32(27(34)24-7-5-17-35-24)25(19-6-4-16-30-18-19)26(33)31-22-12-10-21(29)11-13-22/h4-18,25H,1-3H3,(H,31,33)/t25-/m1/s1

AuxInfo 1/1/N:24,25,26,1,2,3,12,4,5,10,11,8,9,6,7,13,15,14,17,16,20,18,19,21,27,23,22,28,35,29,30,31,33,32,34/E:(1,2,3)(8,9)(10,11)(12,13)(14,15)/F:m/E:m/rA:61cCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNOOOFHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;;;d4;s5;;;d8;s9;s2;s1;;d2;s4d5;s3d14;s8d9;s6d7;s10d11;d12;s21;;;;;s17s23;s16s24s25s26;d13s14;s18s23;s19s22s27;d22;d23;s15s21;s20;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s24;s24;s24;s25;s25;s25;s26;s26;s26;s27;s30;/rC:-.8675,.4975,0;3.6007,4.4527,0;;5.3947,-.3855,0;5.3972,1.3495,0;4.3895,-.3841,0;4.392,1.3509,0;4.1066,-3.3822,0;4.9762,-1.8809,0;4.9764,-3.8861,0;5.846,-2.3848,0;2.8564,3.7826,0;-.8675,1.5027,0;.8675,1.5027,0;4.4653,3.9504,0;5.8934,.4812,0;.8675,.4975,0;4.1109,-2.3822,0;3.883,.4842,0;5.8505,-3.3899,0;3.2615,2.8666,0;2.3843,1.3524,0;3.2471,-.881,0;6.8949,1.4798,0;6.892,-.5202,0;7.8934,.4783,0;2.3818,-.3797,0;6.8934,.4798,0;0,2.0104,0;3.2456,-1.881,0;2.883,.4856,0;1.3843,1.3538,0;4.1138,-.3822,0;4.2606,2.9712,0;6.7158,-3.8912,0;-1.3001,.2469,0;3.5491,4.95,0;0,-.5,0;5.6447,-.8186,0;5.6484,1.7817,0;4.1401,-.8175,0;4.1439,1.785,0;3.6728,-3.631,0;4.9762,-1.3809,0;4.9742,-4.3861,0;6.2787,-2.1341,0;2.3674,3.8872,0;-1.3012,1.7514,0;1.3012,1.7514,0;4.922,4.154,0;6.3949,1.4805,0;7.3949,1.4791,0;6.8956,1.9798,0;7.392,-.5209,0;6.392,-.5195,0;6.8912,-1.0202,0;7.8941,.9783,0;7.8927,-.0217,0;8.3934,.4776,0;2.1311,-.8123,0;2.8122,-2.1303,0;

Duplicates CHEMBL5188623_s0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188500-0005188749/CHEMBL5188623_s0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188500-0005188749/CHEMBL5188623_s0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188500-0005188749/CHEMBL5188623_s0.sdf

Formula	C₂₈H₂₆FN₃O₃
MW	471.53
InChIKey	USOVOWGAZPCBIJ-VJSLDGLSNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	61
Number_Heavy_Atoms	0
Number_Rings	4
Number_Bonds	64
Rotat_Bonds	9
Unbranched_Chain	0
Chiral_Centers	0
ONatoms	6
HB_Donor	1
HB_Acceptor	3
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	0
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	0
Lipinski_Violations	0
XLogP3	0
XLogP	0
logP	6.211
PSA	75.44
MR	133.167
ABS	0
PM7_Heat_of_Formation_kcal_per_mol	-52.88635
PM7_Total_Energy_ev	-5698.66048
PM7_Electronic_Energy_ev	-51971.9114
PM7_Dipole_Debye	8.37923
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.992
PM7_LUMO_Energy_ev	-0.588
PM7_COSMO_Area_square_ang	469.51
PM7_COSMO_Volue_cubic_ang	572.9
PM7_Electron_Affinity_ev	0.588
PM7_Ionization_Energy_ev	8.992
PM7_Energy_Gap_ev	8.404
PM7_Global_Hardness_ev	4.202
PM7_Global_Softness_ev	0.23798191337458352
PM7_Chemical_Potential_ev	-4.79
PM7_Electronigativity_ev	4.79
PM7_Back_Donation_Energy_ev	-1.0505
PM7_Electrophilicity_ev	2.730140409328891
OPENEYE_Name	~{N}-(4-~{tert}-butylphenyl)-~{N}-[(1~{R})-2-(4-fluoroanilino)-2-oxo-1-(3-pyridyl)ethyl]furan-2-carboxamide
SMILES	c1cc(cnc1)C(C(=O)Nc2ccc(cc2)F)N(c3ccc(cc3)C(C)(C)C)C(=O)c4ccco4
Canonical_SMILES	Fc1ccc(cc1)NC(=O)[C@H](N(C(=O)c1ccco1)c1ccc(cc1)C(C)(C)C)c1cccnc1
InChI	1/C28H26FN3O3/c1-28(2,3)20-8-14-23(15-9-20)32(27(34)24-7-5-17-35-24)25(19-6-4-16-30-18-19)26(33)31-22-12-10-21(29)11-13-22/h4-18,25H,1-3H3,(H,31,33)/f/h31H
InChI_3D	1S/C28H26FN3O3/c1-28(2,3)20-8-14-23(15-9-20)32(27(34)24-7-5-17-35-24)25(19-6-4-16-30-18-19)26(33)31-22-12-10-21(29)11-13-22/h4-18,25H,1-3H3,(H,31,33)/t25-/m1/s1
AuxInfo	1/1/N:24,25,26,1,2,3,12,4,5,10,11,8,9,6,7,13,15,14,17,16,20,18,19,21,27,23,22,28,35,29,30,31,33,32,34/E:(1,2,3)(8,9)(10,11)(12,13)(14,15)/F:m/E:m/rA:61cCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNOOOFHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;;;d4;s5;;;d8;s9;s2;s1;;d2;s4d5;s3d14;s8d9;s6d7;s10d11;d12;s21;;;;;s17s23;s16s24s25s26;d13s14;s18s23;s19s22s27;d22;d23;s15s21;s20;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s24;s24;s24;s25;s25;s25;s26;s26;s26;s27;s30;/rC:-.8675,.4975,0;3.6007,4.4527,0;;5.3947,-.3855,0;5.3972,1.3495,0;4.3895,-.3841,0;4.392,1.3509,0;4.1066,-3.3822,0;4.9762,-1.8809,0;4.9764,-3.8861,0;5.846,-2.3848,0;2.8564,3.7826,0;-.8675,1.5027,0;.8675,1.5027,0;4.4653,3.9504,0;5.8934,.4812,0;.8675,.4975,0;4.1109,-2.3822,0;3.883,.4842,0;5.8505,-3.3899,0;3.2615,2.8666,0;2.3843,1.3524,0;3.2471,-.881,0;6.8949,1.4798,0;6.892,-.5202,0;7.8934,.4783,0;2.3818,-.3797,0;6.8934,.4798,0;0,2.0104,0;3.2456,-1.881,0;2.883,.4856,0;1.3843,1.3538,0;4.1138,-.3822,0;4.2606,2.9712,0;6.7158,-3.8912,0;-1.3001,.2469,0;3.5491,4.95,0;0,-.5,0;5.6447,-.8186,0;5.6484,1.7817,0;4.1401,-.8175,0;4.1439,1.785,0;3.6728,-3.631,0;4.9762,-1.3809,0;4.9742,-4.3861,0;6.2787,-2.1341,0;2.3674,3.8872,0;-1.3012,1.7514,0;1.3012,1.7514,0;4.922,4.154,0;6.3949,1.4805,0;7.3949,1.4791,0;6.8956,1.9798,0;7.392,-.5209,0;6.392,-.5195,0;6.8912,-1.0202,0;7.8941,.9783,0;7.8927,-.0217,0;8.3934,.4776,0;2.1311,-.8123,0;2.8122,-2.1303,0;
Duplicates	CHEMBL5188623_s0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188500-0005188749/CHEMBL5188623_s0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188500-0005188749/CHEMBL5188623_s0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188500-0005188749/CHEMBL5188623_s0.sdf