CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL110443 (11289)

Formula C₃₂H₄₂F₂N₄O₅

MW 600.71

InChIKey KJYLKYPXNIJZLI-HQWBRPTQNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 85

Number_Heavy_Atoms 43

Number_Rings 3

Number_Bonds 87

Rotat_Bonds 17

Unbranched_Chain 3

Chiral_Centers 3

ONatoms 9

HB_Donor 3

HB_Acceptor 4

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 9

Lipinski_Violations 1

XLogP3 0

XLogP 4.9

logP 4.6862

PSA 116.84

MR 163.177

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -277.39429

PM7_Total_Energy_ev -7650.94775

PM7_Electronic_Energy_ev -77155.03034

PM7_Dipole_Debye 5.00458

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.184

PM7_LUMO_Energy_ev -0.31

PM7_COSMO_Area_square_ang 594.76

PM7_COSMO_Volue_cubic_ang 740.84

PM7_Electron_Affinity_ev 0.31

PM7_Ionization_Energy_ev 9.184

PM7_Energy_Gap_ev 8.874

PM7_Global_Hardness_ev 4.437

PM7_Global_Softness_ev 0.225377507324769

PM7_Chemical_Potential_ev -4.747

PM7_Electronigativity_ev 4.747

PM7_Back_Donation_Energy_ev -1.10925

PM7_Electrophilicity_ev 2.539329389226955

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

SMILES c1ccc(cc1)CNCC(C(=O)C(C(C)C)NC(=O)C2CCCN2C(=O)C(C(C)C)NC(=O)c3ccc(cc3)OC)(F)F

Canonical_SMILES COc1ccc(cc1)C(=O)N[C@H](C(=O)N1CCC[C@H]1C(=O)N[C@H](C(=O)C(CNCc1ccccc1)(F)F)C(C)C)C(C)C

InChI 1/C32H42F2N4O5/c1-20(2)26(28(39)32(33,34)19-35-18-22-10-7-6-8-11-22)36-30(41)25-12-9-17-38(25)31(42)27(21(3)4)37-29(40)23-13-15-24(43-5)16-14-23/h6-8,10-11,13-16,20-21,25-27,35H,9,12,17-19H2,1-5H3,(H,36,41)(H,37,40)/f/h36-37H

InChI_3D 1S/C32H42F2N4O5/c1-20(2)26(28(39)32(33,34)19-35-18-22-10-7-6-8-11-22)36-30(41)25-12-9-17-38(25)31(42)27(21(3)4)37-29(40)23-13-15-24(43-5)16-14-23/h6-8,10-11,13-16,20-21,25-27,35H,9,12,17-19H2,1-5H3,(H,36,41)(H,37,40)/t25-,26-,27-/m0/s1

AuxInfo 1/1/N:21,22,23,24,25,1,2,3,17,6,7,18,4,5,8,9,19,26,27,30,31,11,10,12,20,28,29,15,13,14,16,32,42,43,36,35,34,33,39,37,38,40,41/E:(1,2)(3,4)(7,8)(10,11)(13,14)(15,16)(33,34)/F:m/E:m/rA:85cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNOOOOOFFHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;s2;d3;d4;s5;s4d5;d6s7;s8d9;s10;;;;;s17;s17;s14s18;;;;;;s11;;s15;s16;s21s22s28;s23s24s29;s15s27;s16s19s20;s13s29;s14s28;s26s27;d13;d14;d15;d16;s12s25;s32;s32;s1;s2;s3;s4;s5;s6;s7;s8;s9;s17;s17;s18;s18;s19;s19;s20;s21;s21;s21;s22;s22;s22;s23;s23;s23;s24;s24;s24;s25;s25;s25;s26;s26;s27;s27;s28;s29;s30;s31;s34;s35;s36;/rC:7.6583,6.4502,0;7.6601,5.4502,0;6.7942,6.9537,0;-.3765,7.2539,0;1.1274,6.3887,0;6.7891,4.9485,0;5.9232,6.452,0;.1248,8.1252,0;1.6287,7.26,0;.1274,6.3901,0;5.9162,5.4469,0;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;5.0496,4.9478,0;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;.13,4.6581,0;2.8142,1.8162,0;4.1831,4.4487,0;-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;8.0916,6.6998,0;8.0932,5.2004,0;6.7955,7.4537,0;-.8765,7.2524,0;1.3774,5.9557,0;6.79,4.4485,0;5.4912,6.7038,0;-.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;5.2991,4.5145,0;4.8001,5.3811,0;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;.63,4.6588,0;3.0647,2.249,0;3.7503,4.6992,0;

Duplicates CHEMBL110443;CHEMBL432539_m2

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110250-0000110499/CHEMBL110443.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110250-0000110499/CHEMBL110443.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110250-0000110499/CHEMBL110443.sdf

Formula	C₃₂H₄₂F₂N₄O₅
MW	600.71
InChIKey	KJYLKYPXNIJZLI-HQWBRPTQNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	85
Number_Heavy_Atoms	43
Number_Rings	3
Number_Bonds	87
Rotat_Bonds	17
Unbranched_Chain	3
Chiral_Centers	3
ONatoms	9
HB_Donor	3
HB_Acceptor	4
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	9
Lipinski_Violations	1
XLogP3	0
XLogP	4.9
logP	4.6862
PSA	116.84
MR	163.177
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-277.39429
PM7_Total_Energy_ev	-7650.94775
PM7_Electronic_Energy_ev	-77155.03034
PM7_Dipole_Debye	5.00458
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.184
PM7_LUMO_Energy_ev	-0.31
PM7_COSMO_Area_square_ang	594.76
PM7_COSMO_Volue_cubic_ang	740.84
PM7_Electron_Affinity_ev	0.31
PM7_Ionization_Energy_ev	9.184
PM7_Energy_Gap_ev	8.874
PM7_Global_Hardness_ev	4.437
PM7_Global_Softness_ev	0.225377507324769
PM7_Chemical_Potential_ev	-4.747
PM7_Electronigativity_ev	4.747
PM7_Back_Donation_Energy_ev	-1.10925
PM7_Electrophilicity_ev	2.539329389226955
OPENEYE_Name	(2~{S})-~{N}-[(1~{S})-4-(benzylamino)-3,3-difluoro-1-isopropyl-2-oxo-butyl]-1-[(2~{S})-2-[(4-methoxybenzoyl)amino]-3-methyl-butanoyl]pyrrolidine-2-carboxamide
SMILES	c1ccc(cc1)CNCC(C(=O)C(C(C)C)NC(=O)C2CCCN2C(=O)C(C(C)C)NC(=O)c3ccc(cc3)OC)(F)F
Canonical_SMILES	COc1ccc(cc1)C(=O)N[C@H](C(=O)N1CCC[C@H]1C(=O)N[C@H](C(=O)C(CNCc1ccccc1)(F)F)C(C)C)C(C)C
InChI	1/C32H42F2N4O5/c1-20(2)26(28(39)32(33,34)19-35-18-22-10-7-6-8-11-22)36-30(41)25-12-9-17-38(25)31(42)27(21(3)4)37-29(40)23-13-15-24(43-5)16-14-23/h6-8,10-11,13-16,20-21,25-27,35H,9,12,17-19H2,1-5H3,(H,36,41)(H,37,40)/f/h36-37H
InChI_3D	1S/C32H42F2N4O5/c1-20(2)26(28(39)32(33,34)19-35-18-22-10-7-6-8-11-22)36-30(41)25-12-9-17-38(25)31(42)27(21(3)4)37-29(40)23-13-15-24(43-5)16-14-23/h6-8,10-11,13-16,20-21,25-27,35H,9,12,17-19H2,1-5H3,(H,36,41)(H,37,40)/t25-,26-,27-/m0/s1
AuxInfo	1/1/N:21,22,23,24,25,1,2,3,17,6,7,18,4,5,8,9,19,26,27,30,31,11,10,12,20,28,29,15,13,14,16,32,42,43,36,35,34,33,39,37,38,40,41/E:(1,2)(3,4)(7,8)(10,11)(13,14)(15,16)(33,34)/F:m/E:m/rA:85cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNOOOOOFFHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;s2;d3;d4;s5;s4d5;d6s7;s8d9;s10;;;;;s17;s17;s14s18;;;;;;s11;;s15;s16;s21s22s28;s23s24s29;s15s27;s16s19s20;s13s29;s14s28;s26s27;d13;d14;d15;d16;s12s25;s32;s32;s1;s2;s3;s4;s5;s6;s7;s8;s9;s17;s17;s18;s18;s19;s19;s20;s21;s21;s21;s22;s22;s22;s23;s23;s23;s24;s24;s24;s25;s25;s25;s26;s26;s27;s27;s28;s29;s30;s31;s34;s35;s36;/rC:7.6583,6.4502,0;7.6601,5.4502,0;6.7942,6.9537,0;-.3765,7.2539,0;1.1274,6.3887,0;6.7891,4.9485,0;5.9232,6.452,0;.1248,8.1252,0;1.6287,7.26,0;.1274,6.3901,0;5.9162,5.4469,0;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;5.0496,4.9478,0;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;.13,4.6581,0;2.8142,1.8162,0;4.1831,4.4487,0;-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;8.0916,6.6998,0;8.0932,5.2004,0;6.7955,7.4537,0;-.8765,7.2524,0;1.3774,5.9557,0;6.79,4.4485,0;5.4912,6.7038,0;-.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;5.2991,4.5145,0;4.8001,5.3811,0;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;.63,4.6588,0;3.0647,2.249,0;3.7503,4.6992,0;
Duplicates	CHEMBL110443;CHEMBL432539_m2
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110250-0000110499/CHEMBL110443.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110250-0000110499/CHEMBL110443.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110250-0000110499/CHEMBL110443.sdf