CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL106107 (6409)

Formula C₂₅H₃₆F₂N₄O₅

MW 510.58

InChIKey FGKXLMPKINEWCB-CYSPOYASNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 72

Number_Heavy_Atoms 36

Number_Rings 2

Number_Bonds 73

Rotat_Bonds 14

Unbranched_Chain 2

Chiral_Centers 3

ONatoms 9

HB_Donor 3

HB_Acceptor 4

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 9

Lipinski_Violations 1

XLogP3 0

XLogP 2.71

logP 3.1645

PSA 130.83

MR 133.788

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -306.77859

PM7_Total_Energy_ev -6710.70218

PM7_Electronic_Energy_ev -62842.1043

PM7_Dipole_Debye 5.52695

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.347

PM7_LUMO_Energy_ev -0.31

PM7_COSMO_Area_square_ang 498.83

PM7_COSMO_Volue_cubic_ang 622.59

PM7_Electron_Affinity_ev 0.31

PM7_Ionization_Energy_ev 9.347

PM7_Energy_Gap_ev 9.037

PM7_Global_Hardness_ev 4.5185

PM7_Global_Softness_ev 0.22131238242779683

PM7_Chemical_Potential_ev -4.8285

PM7_Electronigativity_ev 4.8285

PM7_Back_Donation_Energy_ev -1.129625

PM7_Electrophilicity_ev 2.579884059975656

OPENEYE_Name (2~{S})-~{N}-[(1~{S})-4-amino-3,3-difluoro-1-isopropyl-2-oxo-butyl]-1-[(2~{S})-2-[(4-methoxybenzoyl)amino]-3-methyl-butanoyl]pyrrolidine-2-carboxamide

SMILES c1cc(ccc1C(=O)NC(C(=O)N2CCCC2C(=O)NC(C(=O)C(CN)(F)F)C(C)C)C(C)C)OC

Canonical_SMILES COc1ccc(cc1)C(=O)N[C@H](C(=O)N1CCC[C@H]1C(=O)N[C@H](C(=O)C(CN)(F)F)C(C)C)C(C)C

InChI 1/C25H36F2N4O5/c1-14(2)19(21(32)25(26,27)13-28)29-23(34)18-7-6-12-31(18)24(35)20(15(3)4)30-22(33)16-8-10-17(36-5)11-9-16/h8-11,14-15,18-20H,6-7,12-13,28H2,1-5H3,(H,29,34)(H,30,33)/f/h29-30H

InChI_3D 1S/C25H36F2N4O5/c1-14(2)19(21(32)25(26,27)13-28)29-23(34)18-7-6-12-31(18)24(35)20(15(3)4)30-22(33)16-8-10-17(36-5)11-9-16/h8-11,14-15,18-20H,6-7,12-13,28H2,1-5H3,(H,29,34)(H,30,33)/t18-,19-,20-/m0/s1

AuxInfo 1/1/N:15,16,17,18,19,11,12,1,2,3,4,13,20,23,24,5,6,14,21,22,9,7,8,10,25,35,36,27,29,28,26,32,30,31,33,34/E:(1,2)(3,4)(8,9)(10,11)(26,27)/F:m/E:m/rA:72cCCCCCCCCCCCCCCCCCCCCCCCCCNNNNOOOOOFFHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;s5;;;;;s11;s11;s8s12;;;;;;;s9;s10;s15s16s21;s17s18s22;s9s20;s10s13s14;s20;s7s22;s8s21;d7;d8;d9;d10;s6s19;s25;s25;s1;s2;s3;s4;s11;s11;s12;s12;s13;s13;s14;s15;s15;s15;s16;s16;s16;s17;s17;s17;s18;s18;s18;s19;s19;s19;s20;s20;s21;s22;s23;s24;s27;s27;s28;s29;/rC:-.3765,7.2539,0;1.1274,6.3887,0;.1248,8.1252,0;1.6287,7.26,0;.1274,6.3901,0;1.1299,8.1327,0;-.3713,5.5233,0;1.8142,1.8173,0;4.1799,1.4487,0;.4981,3.2926,0;;1.0015,0,0;-.3065,.9518,0;1.3133,.9518,0;2.9458,-.416,0;4.3115,-.7834,0;-1.7341,3.4232,0;-2.1022,4.7886,0;1.1273,9.8648,0;4.182,3.4487,0;3.3133,.9497,0;-.3687,3.7913,0;3.8124,.0831,0;-1.2355,4.2899,0;4.1809,2.4487,0;.5008,1.5426,0;4.1831,4.4487,0;.13,4.6581,0;2.8142,1.8162,0;-1.3713,5.5218,0;1.3151,2.6838,0;5.0453,.9478,0;1.3634,3.7939,0;1.6286,8.9995,0;3.1809,2.4498,0;5.1809,2.4477,0;-.8765,7.2524,0;1.3774,5.9557,0;-.1272,8.5571,0;2.1287,7.2593,0;.0518,-.4973,0;-.4893,-.1031,0;1.4904,-.1047,0;.9488,-.4972,0;-.7634,.7487,0;-.5571,1.3845,0;1.7697,.7476,0;2.6963,.0173,0;3.1954,-.8492,0;2.5125,-.6655,0;3.8782,-1.033,0;4.7447,-.5339,0;4.561,-1.2167,0;-1.3007,3.1738,0;-2.1675,3.6725,0;-1.9835,2.9898,0;-2.3516,4.3552,0;-1.8529,5.222,0;-2.5356,5.038,0;.6946,9.6141,0;1.5599,10.1154,0;.8766,10.2974,0;3.682,3.4493,0;4.682,3.4482,0;2.88,.7001,0;-.618,3.3579,0;4.2457,.3327,0;-.9861,4.7233,0;3.7503,4.6992,0;4.6163,4.6983,0;.63,4.6588,0;3.0647,2.249,0;

Duplicates CHEMBL106107;CHEMBL306676_m2

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106000-0000106249/CHEMBL106107.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106000-0000106249/CHEMBL106107.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106000-0000106249/CHEMBL106107.sdf

Formula	C₂₅H₃₆F₂N₄O₅
MW	510.58
InChIKey	FGKXLMPKINEWCB-CYSPOYASNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	72
Number_Heavy_Atoms	36
Number_Rings	2
Number_Bonds	73
Rotat_Bonds	14
Unbranched_Chain	2
Chiral_Centers	3
ONatoms	9
HB_Donor	3
HB_Acceptor	4
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	9
Lipinski_Violations	1
XLogP3	0
XLogP	2.71
logP	3.1645
PSA	130.83
MR	133.788
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-306.77859
PM7_Total_Energy_ev	-6710.70218
PM7_Electronic_Energy_ev	-62842.1043
PM7_Dipole_Debye	5.52695
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.347
PM7_LUMO_Energy_ev	-0.31
PM7_COSMO_Area_square_ang	498.83
PM7_COSMO_Volue_cubic_ang	622.59
PM7_Electron_Affinity_ev	0.31
PM7_Ionization_Energy_ev	9.347
PM7_Energy_Gap_ev	9.037
PM7_Global_Hardness_ev	4.5185
PM7_Global_Softness_ev	0.22131238242779683
PM7_Chemical_Potential_ev	-4.8285
PM7_Electronigativity_ev	4.8285
PM7_Back_Donation_Energy_ev	-1.129625
PM7_Electrophilicity_ev	2.579884059975656
OPENEYE_Name	(2~{S})-~{N}-[(1~{S})-4-amino-3,3-difluoro-1-isopropyl-2-oxo-butyl]-1-[(2~{S})-2-[(4-methoxybenzoyl)amino]-3-methyl-butanoyl]pyrrolidine-2-carboxamide
SMILES	c1cc(ccc1C(=O)NC(C(=O)N2CCCC2C(=O)NC(C(=O)C(CN)(F)F)C(C)C)C(C)C)OC
Canonical_SMILES	COc1ccc(cc1)C(=O)N[C@H](C(=O)N1CCC[C@H]1C(=O)N[C@H](C(=O)C(CN)(F)F)C(C)C)C(C)C
InChI	1/C25H36F2N4O5/c1-14(2)19(21(32)25(26,27)13-28)29-23(34)18-7-6-12-31(18)24(35)20(15(3)4)30-22(33)16-8-10-17(36-5)11-9-16/h8-11,14-15,18-20H,6-7,12-13,28H2,1-5H3,(H,29,34)(H,30,33)/f/h29-30H
InChI_3D	1S/C25H36F2N4O5/c1-14(2)19(21(32)25(26,27)13-28)29-23(34)18-7-6-12-31(18)24(35)20(15(3)4)30-22(33)16-8-10-17(36-5)11-9-16/h8-11,14-15,18-20H,6-7,12-13,28H2,1-5H3,(H,29,34)(H,30,33)/t18-,19-,20-/m0/s1
AuxInfo	1/1/N:15,16,17,18,19,11,12,1,2,3,4,13,20,23,24,5,6,14,21,22,9,7,8,10,25,35,36,27,29,28,26,32,30,31,33,34/E:(1,2)(3,4)(8,9)(10,11)(26,27)/F:m/E:m/rA:72cCCCCCCCCCCCCCCCCCCCCCCCCCNNNNOOOOOFFHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;s5;;;;;s11;s11;s8s12;;;;;;;s9;s10;s15s16s21;s17s18s22;s9s20;s10s13s14;s20;s7s22;s8s21;d7;d8;d9;d10;s6s19;s25;s25;s1;s2;s3;s4;s11;s11;s12;s12;s13;s13;s14;s15;s15;s15;s16;s16;s16;s17;s17;s17;s18;s18;s18;s19;s19;s19;s20;s20;s21;s22;s23;s24;s27;s27;s28;s29;/rC:-.3765,7.2539,0;1.1274,6.3887,0;.1248,8.1252,0;1.6287,7.26,0;.1274,6.3901,0;1.1299,8.1327,0;-.3713,5.5233,0;1.8142,1.8173,0;4.1799,1.4487,0;.4981,3.2926,0;;1.0015,0,0;-.3065,.9518,0;1.3133,.9518,0;2.9458,-.416,0;4.3115,-.7834,0;-1.7341,3.4232,0;-2.1022,4.7886,0;1.1273,9.8648,0;4.182,3.4487,0;3.3133,.9497,0;-.3687,3.7913,0;3.8124,.0831,0;-1.2355,4.2899,0;4.1809,2.4487,0;.5008,1.5426,0;4.1831,4.4487,0;.13,4.6581,0;2.8142,1.8162,0;-1.3713,5.5218,0;1.3151,2.6838,0;5.0453,.9478,0;1.3634,3.7939,0;1.6286,8.9995,0;3.1809,2.4498,0;5.1809,2.4477,0;-.8765,7.2524,0;1.3774,5.9557,0;-.1272,8.5571,0;2.1287,7.2593,0;.0518,-.4973,0;-.4893,-.1031,0;1.4904,-.1047,0;.9488,-.4972,0;-.7634,.7487,0;-.5571,1.3845,0;1.7697,.7476,0;2.6963,.0173,0;3.1954,-.8492,0;2.5125,-.6655,0;3.8782,-1.033,0;4.7447,-.5339,0;4.561,-1.2167,0;-1.3007,3.1738,0;-2.1675,3.6725,0;-1.9835,2.9898,0;-2.3516,4.3552,0;-1.8529,5.222,0;-2.5356,5.038,0;.6946,9.6141,0;1.5599,10.1154,0;.8766,10.2974,0;3.682,3.4493,0;4.682,3.4482,0;2.88,.7001,0;-.618,3.3579,0;4.2457,.3327,0;-.9861,4.7233,0;3.7503,4.6992,0;4.6163,4.6983,0;.63,4.6588,0;3.0647,2.249,0;
Duplicates	CHEMBL106107;CHEMBL306676_m2
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106000-0000106249/CHEMBL106107.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106000-0000106249/CHEMBL106107.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106000-0000106249/CHEMBL106107.sdf