CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5195885_p0 (2538624)

Formula C₂₈H₃₃F₃N₄O₆

MW 578.59

InChIKey ZGOYLLCQBCBXHF-YNDYHMGXNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 74

Number_Heavy_Atoms 41

Number_Rings 3

Number_Bonds 76

Rotat_Bonds 17

Unbranched_Chain 2

Chiral_Centers 4

ONatoms 10

HB_Donor 5

HB_Acceptor 4

OpenEye_HB_Donors 6

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 5

Lipinski_HB_Acceptors 10

Lipinski_Violations 1

XLogP3 0

XLogP 2.52

logP 3.5657

PSA 155.77

MR 142.8

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -345.94951

PM7_Total_Energy_ev -7798.34995

PM7_Electronic_Energy_ev -79119.85937

PM7_Dipole_Debye 2.35522

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.472

PM7_LUMO_Energy_ev -0.572

PM7_COSMO_Area_square_ang 487.11

PM7_COSMO_Volue_cubic_ang 690.24

PM7_Electron_Affinity_ev 0.572

PM7_Ionization_Energy_ev 8.472

PM7_Energy_Gap_ev 7.9

PM7_Global_Hardness_ev 3.95

PM7_Global_Softness_ev 0.25316455696202533

PM7_Chemical_Potential_ev -4.522

PM7_Electronigativity_ev 4.522

PM7_Back_Donation_Energy_ev -0.9875

PM7_Electrophilicity_ev 2.5884156962025315

OPENEYE_Name methyl (2~{S})-2-[[(2~{S})-2-[[(2~{S},3~{R})-3-amino-2-hydroxy-4-(3,4,5-trifluorophenoxy)butanoyl]amino]-4-methyl-pentanoyl]amino]-3-(1~{H}-indol-3-yl)propanoate

SMILES c1ccc2c(c1)c(c[nH]2)CC(C(=O)OC)NC(=O)C(CC(C)C)NC(=O)C(C(COc3cc(c(c(c3)F)F)F)N)O

Canonical_SMILES COC(=O)[C@H](Cc1c[nH]c2c1cccc2)NC(=O)[C@@H](NC(=O)[C@H]([C@@H](COc1cc(F)c(c(c1)F)F)N)O)CC(C)C

InChI 1/C28H33F3N4O6/c1-14(2)8-22(34-27(38)25(36)20(32)13-41-16-10-18(29)24(31)19(30)11-16)26(37)35-23(28(39)40-3)9-15-12-33-21-7-5-4-6-17(15)21/h4-7,10-12,14,20,22-23,25,33,36H,8-9,13,32H2,1-3H3,(H,34,38)(H,35,37)/f/h34-35H

InChI_3D 1S/C28H33F3N4O6/c1-14(2)8-22(34-27(38)25(36)20(32)13-41-16-10-18(29)24(31)19(30)11-16)26(37)35-23(28(39)40-3)9-15-12-33-21-7-5-4-6-17(15)21/h4-7,10-12,14,20,22-23,25,33,36H,8-9,13,32H2,1-3H3,(H,34,38)(H,35,37)/t20-,22+,23+,25+/m1/s1

AuxInfo 1/1/N:18,19,20,1,2,3,4,22,21,5,6,7,23,27,9,11,8,12,13,28,10,24,26,14,25,15,16,17,39,40,41,30,29,31,32,36,33,34,35,38,37/E:(1,2)(10,11)(18,19)(29,30)/F:m/E:m/rA:74cCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNOOOOOOFFFHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;;;;d3;d7s8;d4s8;d5s6;s5;d6;d12s13;;;;;;;s9;;;s15s22;s16;s17s21;s18s19s22;s23s25;s7s10;s28;s16s24;s15s26;d15;d16;d17;s25;s11s23;s17s20;s12;s13;s14;s1;s2;s3;s4;s5;s6;s7;s18;s18;s18;s19;s19;s19;s20;s20;s20;s21;s21;s22;s22;s23;s23;s24;s25;s26;s27;s28;s29;s30;s30;s31;s32;s36;/rC:;0,1.0058,0;.868,-.4978,0;.868,1.5138,0;-3.3422,-3.0793,0;-2.8062,-4.7294,0;3.2858,.5023,0;1.736,-.0012,0;2.6938,-.3125,0;1.736,1.0058,0;-2.6011,-3.7507,0;-4.2983,-3.3899,0;-3.7622,-5.04,0;-4.5131,-4.3718,0;2.1527,-3.5018,0;1.2485,-4.7061,0;3.6207,-3.1657,0;3.7129,-6.2524,0;5.1252,-6.1784,0;5.268,-2.6306,0;3.0028,-1.2636,0;3.6389,-4.8401,0;-.9069,-4.1108,0;2.8958,-4.1709,0;.5793,-5.4492,0;3.3117,-2.2146,0;4.382,-5.5093,0;-.1638,-4.78,0;2.6938,1.3169,0;-.8329,-5.5231,0;2.2267,-4.914,0;2.3607,-2.5236,0;1.2016,-3.8107,0;.9395,-3.755,0;2.9515,-3.9088,0;1.3225,-6.1183,0;-1.65,-3.4417,0;4.5988,-3.3737,0;-5.0394,-2.7185,0;-3.9673,-6.0187,0;-5.4642,-4.6808,0;-.4327,-.2506,0;-.4337,1.2545,0;.8677,-.9978,0;.868,2.0138,0;-3.2376,-2.5904,0;-2.4341,-5.0635,0;3.7858,.5023,0;3.3413,-5.9178,0;4.0844,-6.5869,0;3.3783,-6.6239,0;4.7906,-6.55,0;5.4597,-5.8069,0;5.4967,-6.513,0;4.8965,-2.296,0;5.6396,-2.9651,0;5.6026,-2.259,0;3.4783,-1.1091,0;2.5272,-1.4181,0;3.3043,-5.2116,0;3.9735,-4.4685,0;-.5723,-3.7393,0;-1.2415,-4.4824,0;3.2304,-3.7994,0;.2448,-5.8207,0;3.7873,-2.0602,0;4.7166,-5.1377,0;.1708,-4.4085,0;2.8483,1.7924,0;-1.322,-5.4191,0;-.6784,-5.9987,0;2.3811,-5.3896,0;1.9891,-2.189,0;1.2185,-6.6074,0;

Duplicates CHEMBL5195885_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195750-0005195999/CHEMBL5195885_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195750-0005195999/CHEMBL5195885_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195750-0005195999/CHEMBL5195885_p0.sdf

Formula	C₂₈H₃₃F₃N₄O₆
MW	578.59
InChIKey	ZGOYLLCQBCBXHF-YNDYHMGXNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	74
Number_Heavy_Atoms	41
Number_Rings	3
Number_Bonds	76
Rotat_Bonds	17
Unbranched_Chain	2
Chiral_Centers	4
ONatoms	10
HB_Donor	5
HB_Acceptor	4
OpenEye_HB_Donors	6
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	5
Lipinski_HB_Acceptors	10
Lipinski_Violations	1
XLogP3	0
XLogP	2.52
logP	3.5657
PSA	155.77
MR	142.8
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-345.94951
PM7_Total_Energy_ev	-7798.34995
PM7_Electronic_Energy_ev	-79119.85937
PM7_Dipole_Debye	2.35522
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.472
PM7_LUMO_Energy_ev	-0.572
PM7_COSMO_Area_square_ang	487.11
PM7_COSMO_Volue_cubic_ang	690.24
PM7_Electron_Affinity_ev	0.572
PM7_Ionization_Energy_ev	8.472
PM7_Energy_Gap_ev	7.9
PM7_Global_Hardness_ev	3.95
PM7_Global_Softness_ev	0.25316455696202533
PM7_Chemical_Potential_ev	-4.522
PM7_Electronigativity_ev	4.522
PM7_Back_Donation_Energy_ev	-0.9875
PM7_Electrophilicity_ev	2.5884156962025315
OPENEYE_Name	methyl (2~{S})-2-[[(2~{S})-2-[[(2~{S},3~{R})-3-amino-2-hydroxy-4-(3,4,5-trifluorophenoxy)butanoyl]amino]-4-methyl-pentanoyl]amino]-3-(1~{H}-indol-3-yl)propanoate
SMILES	c1ccc2c(c1)c(c[nH]2)CC(C(=O)OC)NC(=O)C(CC(C)C)NC(=O)C(C(COc3cc(c(c(c3)F)F)F)N)O
Canonical_SMILES	COC(=O)[C@H](Cc1c[nH]c2c1cccc2)NC(=O)[C@@H](NC(=O)[C@H]([C@@H](COc1cc(F)c(c(c1)F)F)N)O)CC(C)C
InChI	1/C28H33F3N4O6/c1-14(2)8-22(34-27(38)25(36)20(32)13-41-16-10-18(29)24(31)19(30)11-16)26(37)35-23(28(39)40-3)9-15-12-33-21-7-5-4-6-17(15)21/h4-7,10-12,14,20,22-23,25,33,36H,8-9,13,32H2,1-3H3,(H,34,38)(H,35,37)/f/h34-35H
InChI_3D	1S/C28H33F3N4O6/c1-14(2)8-22(34-27(38)25(36)20(32)13-41-16-10-18(29)24(31)19(30)11-16)26(37)35-23(28(39)40-3)9-15-12-33-21-7-5-4-6-17(15)21/h4-7,10-12,14,20,22-23,25,33,36H,8-9,13,32H2,1-3H3,(H,34,38)(H,35,37)/t20-,22+,23+,25+/m1/s1
AuxInfo	1/1/N:18,19,20,1,2,3,4,22,21,5,6,7,23,27,9,11,8,12,13,28,10,24,26,14,25,15,16,17,39,40,41,30,29,31,32,36,33,34,35,38,37/E:(1,2)(10,11)(18,19)(29,30)/F:m/E:m/rA:74cCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNOOOOOOFFFHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;;;;d3;d7s8;d4s8;d5s6;s5;d6;d12s13;;;;;;;s9;;;s15s22;s16;s17s21;s18s19s22;s23s25;s7s10;s28;s16s24;s15s26;d15;d16;d17;s25;s11s23;s17s20;s12;s13;s14;s1;s2;s3;s4;s5;s6;s7;s18;s18;s18;s19;s19;s19;s20;s20;s20;s21;s21;s22;s22;s23;s23;s24;s25;s26;s27;s28;s29;s30;s30;s31;s32;s36;/rC:;0,1.0058,0;.868,-.4978,0;.868,1.5138,0;-3.3422,-3.0793,0;-2.8062,-4.7294,0;3.2858,.5023,0;1.736,-.0012,0;2.6938,-.3125,0;1.736,1.0058,0;-2.6011,-3.7507,0;-4.2983,-3.3899,0;-3.7622,-5.04,0;-4.5131,-4.3718,0;2.1527,-3.5018,0;1.2485,-4.7061,0;3.6207,-3.1657,0;3.7129,-6.2524,0;5.1252,-6.1784,0;5.268,-2.6306,0;3.0028,-1.2636,0;3.6389,-4.8401,0;-.9069,-4.1108,0;2.8958,-4.1709,0;.5793,-5.4492,0;3.3117,-2.2146,0;4.382,-5.5093,0;-.1638,-4.78,0;2.6938,1.3169,0;-.8329,-5.5231,0;2.2267,-4.914,0;2.3607,-2.5236,0;1.2016,-3.8107,0;.9395,-3.755,0;2.9515,-3.9088,0;1.3225,-6.1183,0;-1.65,-3.4417,0;4.5988,-3.3737,0;-5.0394,-2.7185,0;-3.9673,-6.0187,0;-5.4642,-4.6808,0;-.4327,-.2506,0;-.4337,1.2545,0;.8677,-.9978,0;.868,2.0138,0;-3.2376,-2.5904,0;-2.4341,-5.0635,0;3.7858,.5023,0;3.3413,-5.9178,0;4.0844,-6.5869,0;3.3783,-6.6239,0;4.7906,-6.55,0;5.4597,-5.8069,0;5.4967,-6.513,0;4.8965,-2.296,0;5.6396,-2.9651,0;5.6026,-2.259,0;3.4783,-1.1091,0;2.5272,-1.4181,0;3.3043,-5.2116,0;3.9735,-4.4685,0;-.5723,-3.7393,0;-1.2415,-4.4824,0;3.2304,-3.7994,0;.2448,-5.8207,0;3.7873,-2.0602,0;4.7166,-5.1377,0;.1708,-4.4085,0;2.8483,1.7924,0;-1.322,-5.4191,0;-.6784,-5.9987,0;2.3811,-5.3896,0;1.9891,-2.189,0;1.2185,-6.6074,0;
Duplicates	CHEMBL5195885_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195750-0005195999/CHEMBL5195885_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195750-0005195999/CHEMBL5195885_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195750-0005195999/CHEMBL5195885_p0.sdf