CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5198168_p7 (2541082)

Formula C₃₁H₄₃FN₅O₅

MW 584.71

InChIKey FWDJGOHQYSBTRO-QTUSGWDDNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 85

Number_Heavy_Atoms 42

Number_Rings 2

Number_Bonds 86

Rotat_Bonds 21

Unbranched_Chain 3

Chiral_Centers 3

ONatoms 10

HB_Donor 6

HB_Acceptor 5

OpenEye_HB_Donors 8

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 6

Lipinski_HB_Acceptors 10

Lipinski_Violations 2

XLogP3 0

XLogP 2.15

logP 2.863

PSA 164.27

MR 159.993

ABS 0.17

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -109.70953

PM7_Total_Energy_ev -7256.47459

PM7_Electronic_Energy_ev -81783.17825

PM7_Dipole_Debye 24.28385

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.079

PM7_LUMO_Energy_ev -3.753

PM7_COSMO_Area_square_ang 500.91

PM7_COSMO_Volue_cubic_ang 752.9

PM7_Electron_Affinity_ev 3.753

PM7_Ionization_Energy_ev 11.079

PM7_Energy_Gap_ev 7.326

PM7_Global_Hardness_ev 3.663

PM7_Global_Softness_ev 0.273000273000273

PM7_Chemical_Potential_ev -7.416

PM7_Electronigativity_ev 7.416

PM7_Back_Donation_Energy_ev -0.91575

PM7_Electrophilicity_ev 7.507105651105651

OPENEYE_Name [(~{Z},1~{S})-5-[[2-[[(1~{S})-1-benzyl-2-[[(1~{S})-1-(ethylcarbamoyl)-3-methyl-butyl]amino]-2-oxo-ethyl]amino]-2-oxo-ethyl]amino]-2-fluoro-1-[(4-hydroxyphenyl)methyl]-5-oxo-pent-2-enyl]ammonium

SMILES c1ccc(cc1)CC(C(=O)NC(C(=O)NCC)CC(C)C)NC(=O)CNC(=O)CC=C(C(Cc2ccc(cc2)O)[NH3+])F

Canonical_SMILES CCNC(=O)[C@@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)CNC(=O)C/C=C(/[C@H](Cc1ccc(cc1)O)[NH3+])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)/p+1/fC31H43FN5O5/h33-37H/q+1

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)/p+1/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:85cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCN+NNNNOOOOOFHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;s32;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;-6.6325,9.106,0;-8.3675,9.106,0;-6.6325,10.1112,0;-8.3675,10.1112,0;0,2.0104,0;-7.5,8.6085,0;-7.5,10.6189,0;-6,5.7425,0;-6.5,6.6085,0;-4,5.7425,0;-1.5,4.8764,0;2.5,5.8764,0;1,4.0104,0;3.366,8.3764,0;4.5,3.8764,0;5.5,4.8764,0;-7.5,7.6085,0;0,3.0104,0;-5,5.7425,0;-2.5,4.8764,0;3.5,4.8764,0;3.366,7.3764,0;-7.5,6.6085,0;2.5,4.8764,0;0,4.0104,0;4.5,4.8764,0;-7.5,5.6085,0;-3.5,4.8764,0;3.366,6.3764,0;-1,4.0104,0;1.5,4.8764,0;-3.5,6.6085,0;-1,5.7425,0;1.634,6.3764,0;1.5,3.1444,0;-7.5,11.6189,0;-6,7.4745,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;-6.1999,8.8553,0;-8.8001,8.8553,0;-6.1988,10.3599,0;-8.8012,10.3599,0;-6.25,5.3094,0;3.866,8.3764,0;2.866,8.3764,0;3.366,8.8764,0;5,3.8764,0;4,3.8764,0;4.5,3.3764,0;5.5,5.3764,0;5.5,4.3764,0;6,4.8764,0;-8,7.6085,0;-7,7.6085,0;-.5,3.0104,0;.5,3.0104,0;-5,5.2425,0;-5,6.2425,0;-2.5,5.3764,0;-2.5,4.3764,0;3.5,5.3764,0;3.5,4.3764,0;2.866,7.3764,0;3.866,7.3764,0;-8,6.6085,0;2.5,4.3764,0;0,4.5104,0;4.5,5.3764,0;-8,5.6085,0;-7,5.6085,0;-3.75,4.4434,0;3.799,6.1264,0;-1.25,3.5774,0;1.25,5.3094,0;-7.067,11.8689,0;-7.5,5.1085,0;

Duplicates CHEMBL5198168_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198000-0005198249/CHEMBL5198168_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198000-0005198249/CHEMBL5198168_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198000-0005198249/CHEMBL5198168_p7.sdf

Formula	C₃₁H₄₃FN₅O₅
MW	584.71
InChIKey	FWDJGOHQYSBTRO-QTUSGWDDNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	85
Number_Heavy_Atoms	42
Number_Rings	2
Number_Bonds	86
Rotat_Bonds	21
Unbranched_Chain	3
Chiral_Centers	3
ONatoms	10
HB_Donor	6
HB_Acceptor	5
OpenEye_HB_Donors	8
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	6
Lipinski_HB_Acceptors	10
Lipinski_Violations	2
XLogP3	0
XLogP	2.15
logP	2.863
PSA	164.27
MR	159.993
ABS	0.17
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-109.70953
PM7_Total_Energy_ev	-7256.47459
PM7_Electronic_Energy_ev	-81783.17825
PM7_Dipole_Debye	24.28385
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.079
PM7_LUMO_Energy_ev	-3.753
PM7_COSMO_Area_square_ang	500.91
PM7_COSMO_Volue_cubic_ang	752.9
PM7_Electron_Affinity_ev	3.753
PM7_Ionization_Energy_ev	11.079
PM7_Energy_Gap_ev	7.326
PM7_Global_Hardness_ev	3.663
PM7_Global_Softness_ev	0.273000273000273
PM7_Chemical_Potential_ev	-7.416
PM7_Electronigativity_ev	7.416
PM7_Back_Donation_Energy_ev	-0.91575
PM7_Electrophilicity_ev	7.507105651105651
OPENEYE_Name	[(~{Z},1~{S})-5-[[2-[[(1~{S})-1-benzyl-2-[[(1~{S})-1-(ethylcarbamoyl)-3-methyl-butyl]amino]-2-oxo-ethyl]amino]-2-oxo-ethyl]amino]-2-fluoro-1-[(4-hydroxyphenyl)methyl]-5-oxo-pent-2-enyl]ammonium
SMILES	c1ccc(cc1)CC(C(=O)NC(C(=O)NCC)CC(C)C)NC(=O)CNC(=O)CC=C(C(Cc2ccc(cc2)O)[NH3+])F
Canonical_SMILES	CCNC(=O)[C@@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)CNC(=O)C/C=C(/[C@H](Cc1ccc(cc1)O)[NH3+])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)/p+1/fC31H43FN5O5/h33-37H/q+1
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)/p+1/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:85cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCN+NNNNOOOOOFHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;s32;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;-6.6325,9.106,0;-8.3675,9.106,0;-6.6325,10.1112,0;-8.3675,10.1112,0;0,2.0104,0;-7.5,8.6085,0;-7.5,10.6189,0;-6,5.7425,0;-6.5,6.6085,0;-4,5.7425,0;-1.5,4.8764,0;2.5,5.8764,0;1,4.0104,0;3.366,8.3764,0;4.5,3.8764,0;5.5,4.8764,0;-7.5,7.6085,0;0,3.0104,0;-5,5.7425,0;-2.5,4.8764,0;3.5,4.8764,0;3.366,7.3764,0;-7.5,6.6085,0;2.5,4.8764,0;0,4.0104,0;4.5,4.8764,0;-7.5,5.6085,0;-3.5,4.8764,0;3.366,6.3764,0;-1,4.0104,0;1.5,4.8764,0;-3.5,6.6085,0;-1,5.7425,0;1.634,6.3764,0;1.5,3.1444,0;-7.5,11.6189,0;-6,7.4745,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;-6.1999,8.8553,0;-8.8001,8.8553,0;-6.1988,10.3599,0;-8.8012,10.3599,0;-6.25,5.3094,0;3.866,8.3764,0;2.866,8.3764,0;3.366,8.8764,0;5,3.8764,0;4,3.8764,0;4.5,3.3764,0;5.5,5.3764,0;5.5,4.3764,0;6,4.8764,0;-8,7.6085,0;-7,7.6085,0;-.5,3.0104,0;.5,3.0104,0;-5,5.2425,0;-5,6.2425,0;-2.5,5.3764,0;-2.5,4.3764,0;3.5,5.3764,0;3.5,4.3764,0;2.866,7.3764,0;3.866,7.3764,0;-8,6.6085,0;2.5,4.3764,0;0,4.5104,0;4.5,5.3764,0;-8,5.6085,0;-7,5.6085,0;-3.75,4.4434,0;3.799,6.1264,0;-1.25,3.5774,0;1.25,5.3094,0;-7.067,11.8689,0;-7.5,5.1085,0;
Duplicates	CHEMBL5198168_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198000-0005198249/CHEMBL5198168_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198000-0005198249/CHEMBL5198168_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198000-0005198249/CHEMBL5198168_p7.sdf