CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5198168_p0 (2541081)

Formula C₃₁H₄₂FN₅O₅

MW 583.7

InChIKey FWDJGOHQYSBTRO-XWDKBEFTNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 84

Number_Heavy_Atoms 42

Number_Rings 2

Number_Bonds 85

Rotat_Bonds 21

Unbranched_Chain 3

Chiral_Centers 3

ONatoms 10

HB_Donor 6

HB_Acceptor 5

OpenEye_HB_Donors 7

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 6

Lipinski_HB_Acceptors 10

Lipinski_Violations 2

XLogP3 0

XLogP 2.15

logP 4.2801

PSA 162.65

MR 158.735

ABS 0.17

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -255.92974

PM7_Total_Energy_ev -7249.54773

PM7_Electronic_Energy_ev -80896.80466

PM7_Dipole_Debye 5.85518

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.655

PM7_LUMO_Energy_ev 0.247

PM7_COSMO_Area_square_ang 511.62

PM7_COSMO_Volue_cubic_ang 755.61

PM7_Electron_Affinity_ev -0.247

PM7_Ionization_Energy_ev 8.655

PM7_Energy_Gap_ev 8.902

PM7_Global_Hardness_ev 4.451

PM7_Global_Softness_ev 0.2246686137946529

PM7_Chemical_Potential_ev -4.204

PM7_Electronigativity_ev 4.204

PM7_Back_Donation_Energy_ev -1.11275

PM7_Electrophilicity_ev 1.985353403729499

OPENEYE_Name (~{Z},5~{S})-5-amino-~{N}-[2-[[(1~{S})-1-benzyl-2-[[(1~{S})-1-(ethylcarbamoyl)-3-methyl-butyl]amino]-2-oxo-ethyl]amino]-2-oxo-ethyl]-4-fluoro-6-(4-hydroxyphenyl)hex-3-enamide

SMILES c1ccc(cc1)CC(C(=O)NC(C(=O)NCC)CC(C)C)NC(=O)CNC(=O)CC=C(C(Cc2ccc(cc2)O)N)F

Canonical_SMILES CCNC(=O)[C@@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)CNC(=O)C/C=C(/[C@H](Cc1ccc(cc1)O)N)F)CC(C)C

InChI 1/C31H42FN5O5/c1-4-34-30(41)26(16-20(2)3)37-31(42)27(18-21-8-6-5-7-9-21)36-29(40)19-35-28(39)15-14-24(32)25(33)17-22-10-12-23(38)13-11-22/h5-14,20,25-27,38H,4,15-19,33H2,1-3H3,(H,34,41)(H,35,39)(H,36,40)(H,37,42)/f/h34-37H

InChI_3D 1S/C31H42FN5O5/c1-4-34-30(41)26(16-20(2)3)37-31(42)27(18-21-8-6-5-7-9-21)36-29(40)19-35-28(39)15-14-24(32)25(33)17-22-10-12-23(38)13-11-22/h5-14,20,25-27,38H,4,15-19,33H2,1-3H3,(H,34,41)(H,35,39)(H,36,40)(H,37,42)/b24-14-/t25-,26-,27-/m0/s1

AuxInfo 1/1/N:19,20,21,27,1,2,3,4,5,6,7,8,9,13,24,26,22,23,25,31,10,11,12,14,28,29,30,15,16,17,18,42,32,34,33,35,36,41,37,38,39,40/E:(2,3)(6,7)(8,9)(10,11)(12,13)/F:m/E:m/rA:84cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNOOOOOFHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;;d6;s7;d4s5;s6d7;s8d9;;w13;;;;;;;;s11;s10;s13s15;s16;;s19;s14s22;s17s26;s18s23;s20s21s26;s28;s15s25;s17s27;s16s30;s18s29;d15;d16;d17;d18;s12;s14;s1;s2;s3;s4;s5;s6;s7;s8;s9;s13;s19;s19;s19;s20;s20;s20;s21;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;s26;s26;s27;s27;s28;s29;s30;s31;s32;s32;s33;s34;s35;s36;s41;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;-9.9975,5.7439,0;-9.9975,4.0089,0;-11.0027,5.7439,0;-11.0027,4.0089,0;0,2.0104,0;-9.5,4.8764,0;-11.5104,4.8764,0;-6,4.0104,0;-6.5,4.8764,0;-4,4.0104,0;-1.5,4.8764,0;3.5,4.8764,0;1,4.0104,0;6,4.0104,0;1.5,6.8764,0;2.5,7.8764,0;-8.5,4.8764,0;0,3.0104,0;-5,4.0104,0;-2.5,4.8764,0;2.5,5.8764,0;5,4.0104,0;-7.5,4.8764,0;2.5,4.8764,0;0,4.0104,0;2.5,6.8764,0;-7.5,5.8764,0;-3.5,4.8764,0;4,4.0104,0;-1,4.0104,0;1.5,4.8764,0;-3.5,3.1444,0;-1,5.7425,0;4,5.7425,0;1.5,3.1444,0;-12.5104,4.8764,0;-6,5.7425,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;-9.7469,6.1766,0;-9.7469,3.5763,0;-11.2514,6.1777,0;-11.2514,3.5752,0;-6.25,3.5774,0;6,3.5104,0;6,4.5104,0;6.5,4.0104,0;1.5,6.3764,0;1.5,7.3764,0;1,6.8764,0;2,7.8764,0;3,7.8764,0;2.5,8.3764,0;-8.5,4.3764,0;-8.5,5.3764,0;.5,3.0104,0;-.5,3.0104,0;-5,4.5104,0;-5,3.5104,0;-2.5,4.3764,0;-2.5,5.3764,0;2,5.8764,0;3,5.8764,0;5,4.5104,0;5,3.5104,0;-7.5,4.3764,0;2.5,4.3764,0;0,4.5104,0;3,6.8764,0;-7.933,6.1264,0;-7.067,6.1264,0;-3.75,5.3094,0;3.75,3.5774,0;-1.25,3.5774,0;1.25,5.3094,0;-12.7604,5.3094,0;

Duplicates CHEMBL5198168_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198000-0005198249/CHEMBL5198168_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198000-0005198249/CHEMBL5198168_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198000-0005198249/CHEMBL5198168_p0.sdf

Formula	C₃₁H₄₂FN₅O₅
MW	583.7
InChIKey	FWDJGOHQYSBTRO-XWDKBEFTNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	84
Number_Heavy_Atoms	42
Number_Rings	2
Number_Bonds	85
Rotat_Bonds	21
Unbranched_Chain	3
Chiral_Centers	3
ONatoms	10
HB_Donor	6
HB_Acceptor	5
OpenEye_HB_Donors	7
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	6
Lipinski_HB_Acceptors	10
Lipinski_Violations	2
XLogP3	0
XLogP	2.15
logP	4.2801
PSA	162.65
MR	158.735
ABS	0.17
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-255.92974
PM7_Total_Energy_ev	-7249.54773
PM7_Electronic_Energy_ev	-80896.80466
PM7_Dipole_Debye	5.85518
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.655
PM7_LUMO_Energy_ev	0.247
PM7_COSMO_Area_square_ang	511.62
PM7_COSMO_Volue_cubic_ang	755.61
PM7_Electron_Affinity_ev	-0.247
PM7_Ionization_Energy_ev	8.655
PM7_Energy_Gap_ev	8.902
PM7_Global_Hardness_ev	4.451
PM7_Global_Softness_ev	0.2246686137946529
PM7_Chemical_Potential_ev	-4.204
PM7_Electronigativity_ev	4.204
PM7_Back_Donation_Energy_ev	-1.11275
PM7_Electrophilicity_ev	1.985353403729499
OPENEYE_Name	(~{Z},5~{S})-5-amino-~{N}-[2-[[(1~{S})-1-benzyl-2-[[(1~{S})-1-(ethylcarbamoyl)-3-methyl-butyl]amino]-2-oxo-ethyl]amino]-2-oxo-ethyl]-4-fluoro-6-(4-hydroxyphenyl)hex-3-enamide
SMILES	c1ccc(cc1)CC(C(=O)NC(C(=O)NCC)CC(C)C)NC(=O)CNC(=O)CC=C(C(Cc2ccc(cc2)O)N)F
Canonical_SMILES	CCNC(=O)[C@@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)CNC(=O)C/C=C(/[C@H](Cc1ccc(cc1)O)N)F)CC(C)C
InChI	1/C31H42FN5O5/c1-4-34-30(41)26(16-20(2)3)37-31(42)27(18-21-8-6-5-7-9-21)36-29(40)19-35-28(39)15-14-24(32)25(33)17-22-10-12-23(38)13-11-22/h5-14,20,25-27,38H,4,15-19,33H2,1-3H3,(H,34,41)(H,35,39)(H,36,40)(H,37,42)/f/h34-37H
InChI_3D	1S/C31H42FN5O5/c1-4-34-30(41)26(16-20(2)3)37-31(42)27(18-21-8-6-5-7-9-21)36-29(40)19-35-28(39)15-14-24(32)25(33)17-22-10-12-23(38)13-11-22/h5-14,20,25-27,38H,4,15-19,33H2,1-3H3,(H,34,41)(H,35,39)(H,36,40)(H,37,42)/b24-14-/t25-,26-,27-/m0/s1
AuxInfo	1/1/N:19,20,21,27,1,2,3,4,5,6,7,8,9,13,24,26,22,23,25,31,10,11,12,14,28,29,30,15,16,17,18,42,32,34,33,35,36,41,37,38,39,40/E:(2,3)(6,7)(8,9)(10,11)(12,13)/F:m/E:m/rA:84cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNOOOOOFHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;;d6;s7;d4s5;s6d7;s8d9;;w13;;;;;;;;s11;s10;s13s15;s16;;s19;s14s22;s17s26;s18s23;s20s21s26;s28;s15s25;s17s27;s16s30;s18s29;d15;d16;d17;d18;s12;s14;s1;s2;s3;s4;s5;s6;s7;s8;s9;s13;s19;s19;s19;s20;s20;s20;s21;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;s26;s26;s27;s27;s28;s29;s30;s31;s32;s32;s33;s34;s35;s36;s41;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;-9.9975,5.7439,0;-9.9975,4.0089,0;-11.0027,5.7439,0;-11.0027,4.0089,0;0,2.0104,0;-9.5,4.8764,0;-11.5104,4.8764,0;-6,4.0104,0;-6.5,4.8764,0;-4,4.0104,0;-1.5,4.8764,0;3.5,4.8764,0;1,4.0104,0;6,4.0104,0;1.5,6.8764,0;2.5,7.8764,0;-8.5,4.8764,0;0,3.0104,0;-5,4.0104,0;-2.5,4.8764,0;2.5,5.8764,0;5,4.0104,0;-7.5,4.8764,0;2.5,4.8764,0;0,4.0104,0;2.5,6.8764,0;-7.5,5.8764,0;-3.5,4.8764,0;4,4.0104,0;-1,4.0104,0;1.5,4.8764,0;-3.5,3.1444,0;-1,5.7425,0;4,5.7425,0;1.5,3.1444,0;-12.5104,4.8764,0;-6,5.7425,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;-9.7469,6.1766,0;-9.7469,3.5763,0;-11.2514,6.1777,0;-11.2514,3.5752,0;-6.25,3.5774,0;6,3.5104,0;6,4.5104,0;6.5,4.0104,0;1.5,6.3764,0;1.5,7.3764,0;1,6.8764,0;2,7.8764,0;3,7.8764,0;2.5,8.3764,0;-8.5,4.3764,0;-8.5,5.3764,0;.5,3.0104,0;-.5,3.0104,0;-5,4.5104,0;-5,3.5104,0;-2.5,4.3764,0;-2.5,5.3764,0;2,5.8764,0;3,5.8764,0;5,4.5104,0;5,3.5104,0;-7.5,4.3764,0;2.5,4.3764,0;0,4.5104,0;3,6.8764,0;-7.933,6.1264,0;-7.067,6.1264,0;-3.75,5.3094,0;3.75,3.5774,0;-1.25,3.5774,0;1.25,5.3094,0;-12.7604,5.3094,0;
Duplicates	CHEMBL5198168_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198000-0005198249/CHEMBL5198168_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198000-0005198249/CHEMBL5198168_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198000-0005198249/CHEMBL5198168_p0.sdf