CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5189730_p0 (2531844)

Formula C₄₃H₅₀ClF₃N₆O₅

MW 823.36

InChIKey VIXUKCCSBILXJR-LECDDFFLNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 108

Number_Heavy_Atoms 58

Number_Rings 4

Number_Bonds 111

Rotat_Bonds 26

Unbranched_Chain 5

Chiral_Centers 3

ONatoms 11

HB_Donor 6

HB_Acceptor 4

OpenEye_HB_Donors 8

OpenEye_HB_Acceptors 6

Lipinski_HB_Donors 6

Lipinski_HB_Acceptors 11

Lipinski_Violations 4

XLogP3 0

XLogP 6.74

logP 8.846

PSA 177.67

MR 215.707

ABS 0.17

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -323.75739

PM7_Total_Energy_ev -10216.16011

PM7_Electronic_Energy_ev -118968.37674

PM7_Dipole_Debye 3.06109

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.302

PM7_LUMO_Energy_ev -0.869

PM7_COSMO_Area_square_ang 751.44

PM7_COSMO_Volue_cubic_ang 1007.86

PM7_Electron_Affinity_ev 0.869

PM7_Ionization_Energy_ev 9.302

PM7_Energy_Gap_ev 8.433

PM7_Global_Hardness_ev 4.2165

PM7_Global_Softness_ev 0.23716352424997036

PM7_Chemical_Potential_ev -5.0855

PM7_Electronigativity_ev 5.0855

PM7_Back_Donation_Energy_ev -1.054125

PM7_Electrophilicity_ev 3.066798322068066

OPENEYE_Name (2~{S})-6-amino-~{N}-[(1~{S})-5-amino-1-[[(1~{S})-2-[(4-chlorophenyl)methylamino]-2-oxo-1-[4-[[4-(trifluoromethyl)phenyl]methoxy]phenyl]ethyl]carbamoyl]pentyl]-2-[(2-phenylacetyl)amino]hexanamide

SMILES c1ccc(cc1)CC(=O)NC(C(=O)NC(C(=O)NC(c2ccc(cc2)OCc3ccc(cc3)C(F)(F)F)C(=O)NCc4ccc(cc4)Cl)CCCCN)CCCCN

Canonical_SMILES NCCCC[C@@H](C(=O)N[C@@H](c1ccc(cc1)OCc1ccc(cc1)C(F)(F)F)C(=O)NCc1ccc(cc1)Cl)NC(=O)[C@@H](NC(=O)Cc1ccccc1)CCCCN

InChI 1/C43H50ClF3N6O5/c44-34-20-14-30(15-21-34)27-50-42(57)39(32-16-22-35(23-17-32)58-28-31-12-18-33(19-13-31)43(45,46)47)53-41(56)37(11-5-7-25-49)52-40(55)36(10-4-6-24-48)51-38(54)26-29-8-2-1-3-9-29/h1-3,8-9,12-23,36-37,39H,4-7,10-11,24-28,48-49H2,(H,50,57)(H,51,54)(H,52,55)(H,53,56)/f/h50-53H

InChI_3D 1S/C43H50ClF3N6O5/c44-34-20-14-30(15-21-34)27-50-42(57)39(32-16-22-35(23-17-32)58-28-31-12-18-33(19-13-31)43(45,46)47)53-41(56)37(11-5-7-25-49)52-40(55)36(10-4-6-24-48)51-38(54)26-29-8-2-1-3-9-29/h1-3,8-9,12-23,36-37,39H,4-7,10-11,24-28,48-49H2,(H,50,57)(H,51,54)(H,52,55)(H,53,56)/t36-,37-,39-/m0/s1

AuxInfo 1/1/N:1,2,3,33,32,35,34,4,5,37,36,6,7,12,13,10,11,8,9,16,17,14,15,39,38,29,30,31,18,19,20,21,22,24,23,42,41,25,40,28,27,26,43,58,55,56,57,45,44,46,48,49,47,50,53,52,51,54/E:(2,3)(8,9)(12,13)(14,15)(16,17)(18,19)(20,21)(22,23)(45,46,47)/F:m/E:m/rA:108cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNOOOOOFFFClHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;;d6;s7;;;;;d10;s11;d12;s13;d4s5;s12d13;s6d7;s10d11;s8d9;s14d15;s16d17;;;;;s18s25;s19;s20;;;s32;s33;s32;s33;s34;s35;s21s26;s27s36;s28s37;s22;s38;s39;s26s30;s27s40;s25s42;s28s41;d25;d26;d27;d28;s23s31;s43;s43;s43;s24;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s17;s29;s29;s30;s30;s31;s31;s32;s32;s33;s33;s34;s34;s35;s35;s36;s36;s37;s37;s38;s38;s39;s39;s40;s41;s42;s44;s44;s45;s45;s46;s47;s48;s49;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;-9.4899,11.4731,0;-10.9925,10.6056,0;-9.9925,12.3436,0;-11.4951,11.4761,0;-6.4796,9.7439,0;-6.4796,8.0089,0;-.2346,10.6099,0;-.2346,8.8749,0;-7.4848,9.7439,0;-7.4848,8.0089,0;.7706,10.6099,0;.7706,8.8749,0;0,2.0104,0;-.7321,9.7424,0;-9.9925,10.6085,0;-5.9821,8.8764,0;-10.9977,12.3495,0;-7.9925,8.8764,0;1.2783,9.7424,0;0,4.0104,0;-3.2321,8.8764,0;-3.366,7.3764,0;-1.866,5.5104,0;0,3.0104,0;-1.7321,9.7424,0;-9.4925,9.7425,0;-4.366,5.3764,0;1.134,5.5104,0;-5.366,5.3764,0;2.134,5.5104,0;-3.366,5.3764,0;.134,5.5104,0;-6.366,5.3764,0;3.134,5.5104,0;-4.2321,8.8764,0;-3.366,6.3764,0;-.866,5.5104,0;-11.4977,13.2156,0;-7.366,5.3764,0;4.134,5.5104,0;-2.7321,9.7424,0;-4.2321,7.8764,0;-.866,4.5104,0;-2.366,6.3764,0;.866,4.5104,0;-2.7321,8.0104,0;-2.5,7.8764,0;-2.366,4.6444,0;-8.9925,8.8764,0;-10.6316,13.7156,0;-12.3637,12.7156,0;-11.9977,14.0816,0;2.2783,9.7424,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;-8.9899,11.4723,0;-11.2418,10.1722,0;-9.7412,12.7759,0;-11.9951,11.4746,0;-6.2289,10.1766,0;-6.2289,7.5763,0;-.4852,11.0426,0;-.4852,8.4423,0;-7.7335,10.1777,0;-7.7335,7.5752,0;1.0194,11.0437,0;1.0194,8.4412,0;-.5,3.0104,0;.5,3.0104,0;-1.7321,9.2424,0;-1.7321,10.2424,0;-9.9255,9.4925,0;-9.0594,9.9925,0;-4.366,5.8764,0;-4.366,4.8764,0;1.134,6.0104,0;1.134,5.0104,0;-5.366,4.8764,0;-5.366,5.8764,0;2.134,5.0104,0;2.134,6.0104,0;-2.866,5.3764,0;-3.366,4.8764,0;.134,6.0104,0;.134,5.0104,0;-6.366,4.8764,0;-6.366,5.8764,0;3.134,5.0104,0;3.134,6.0104,0;-4.2321,9.3764,0;-3.866,6.3764,0;-.866,6.0104,0;-7.616,4.9434,0;-7.616,5.8094,0;4.384,5.0774,0;4.384,5.9434,0;-2.9821,10.1755,0;-4.6651,7.6264,0;-1.299,4.2604,0;-2.116,6.8094,0;

Duplicates CHEMBL5189730_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189500-0005189749/CHEMBL5189730_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189500-0005189749/CHEMBL5189730_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189500-0005189749/CHEMBL5189730_p0.sdf

Formula	C₄₃H₅₀ClF₃N₆O₅
MW	823.36
InChIKey	VIXUKCCSBILXJR-LECDDFFLNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	108
Number_Heavy_Atoms	58
Number_Rings	4
Number_Bonds	111
Rotat_Bonds	26
Unbranched_Chain	5
Chiral_Centers	3
ONatoms	11
HB_Donor	6
HB_Acceptor	4
OpenEye_HB_Donors	8
OpenEye_HB_Acceptors	6
Lipinski_HB_Donors	6
Lipinski_HB_Acceptors	11
Lipinski_Violations	4
XLogP3	0
XLogP	6.74
logP	8.846
PSA	177.67
MR	215.707
ABS	0.17
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-323.75739
PM7_Total_Energy_ev	-10216.16011
PM7_Electronic_Energy_ev	-118968.37674
PM7_Dipole_Debye	3.06109
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.302
PM7_LUMO_Energy_ev	-0.869
PM7_COSMO_Area_square_ang	751.44
PM7_COSMO_Volue_cubic_ang	1007.86
PM7_Electron_Affinity_ev	0.869
PM7_Ionization_Energy_ev	9.302
PM7_Energy_Gap_ev	8.433
PM7_Global_Hardness_ev	4.2165
PM7_Global_Softness_ev	0.23716352424997036
PM7_Chemical_Potential_ev	-5.0855
PM7_Electronigativity_ev	5.0855
PM7_Back_Donation_Energy_ev	-1.054125
PM7_Electrophilicity_ev	3.066798322068066
OPENEYE_Name	(2~{S})-6-amino-~{N}-[(1~{S})-5-amino-1-[[(1~{S})-2-[(4-chlorophenyl)methylamino]-2-oxo-1-[4-[[4-(trifluoromethyl)phenyl]methoxy]phenyl]ethyl]carbamoyl]pentyl]-2-[(2-phenylacetyl)amino]hexanamide
SMILES	c1ccc(cc1)CC(=O)NC(C(=O)NC(C(=O)NC(c2ccc(cc2)OCc3ccc(cc3)C(F)(F)F)C(=O)NCc4ccc(cc4)Cl)CCCCN)CCCCN
Canonical_SMILES	NCCCC[C@@H](C(=O)N[C@@H](c1ccc(cc1)OCc1ccc(cc1)C(F)(F)F)C(=O)NCc1ccc(cc1)Cl)NC(=O)[C@@H](NC(=O)Cc1ccccc1)CCCCN
InChI	1/C43H50ClF3N6O5/c44-34-20-14-30(15-21-34)27-50-42(57)39(32-16-22-35(23-17-32)58-28-31-12-18-33(19-13-31)43(45,46)47)53-41(56)37(11-5-7-25-49)52-40(55)36(10-4-6-24-48)51-38(54)26-29-8-2-1-3-9-29/h1-3,8-9,12-23,36-37,39H,4-7,10-11,24-28,48-49H2,(H,50,57)(H,51,54)(H,52,55)(H,53,56)/f/h50-53H
InChI_3D	1S/C43H50ClF3N6O5/c44-34-20-14-30(15-21-34)27-50-42(57)39(32-16-22-35(23-17-32)58-28-31-12-18-33(19-13-31)43(45,46)47)53-41(56)37(11-5-7-25-49)52-40(55)36(10-4-6-24-48)51-38(54)26-29-8-2-1-3-9-29/h1-3,8-9,12-23,36-37,39H,4-7,10-11,24-28,48-49H2,(H,50,57)(H,51,54)(H,52,55)(H,53,56)/t36-,37-,39-/m0/s1
AuxInfo	1/1/N:1,2,3,33,32,35,34,4,5,37,36,6,7,12,13,10,11,8,9,16,17,14,15,39,38,29,30,31,18,19,20,21,22,24,23,42,41,25,40,28,27,26,43,58,55,56,57,45,44,46,48,49,47,50,53,52,51,54/E:(2,3)(8,9)(12,13)(14,15)(16,17)(18,19)(20,21)(22,23)(45,46,47)/F:m/E:m/rA:108cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNOOOOOFFFClHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;;d6;s7;;;;;d10;s11;d12;s13;d4s5;s12d13;s6d7;s10d11;s8d9;s14d15;s16d17;;;;;s18s25;s19;s20;;;s32;s33;s32;s33;s34;s35;s21s26;s27s36;s28s37;s22;s38;s39;s26s30;s27s40;s25s42;s28s41;d25;d26;d27;d28;s23s31;s43;s43;s43;s24;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s17;s29;s29;s30;s30;s31;s31;s32;s32;s33;s33;s34;s34;s35;s35;s36;s36;s37;s37;s38;s38;s39;s39;s40;s41;s42;s44;s44;s45;s45;s46;s47;s48;s49;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;-9.4899,11.4731,0;-10.9925,10.6056,0;-9.9925,12.3436,0;-11.4951,11.4761,0;-6.4796,9.7439,0;-6.4796,8.0089,0;-.2346,10.6099,0;-.2346,8.8749,0;-7.4848,9.7439,0;-7.4848,8.0089,0;.7706,10.6099,0;.7706,8.8749,0;0,2.0104,0;-.7321,9.7424,0;-9.9925,10.6085,0;-5.9821,8.8764,0;-10.9977,12.3495,0;-7.9925,8.8764,0;1.2783,9.7424,0;0,4.0104,0;-3.2321,8.8764,0;-3.366,7.3764,0;-1.866,5.5104,0;0,3.0104,0;-1.7321,9.7424,0;-9.4925,9.7425,0;-4.366,5.3764,0;1.134,5.5104,0;-5.366,5.3764,0;2.134,5.5104,0;-3.366,5.3764,0;.134,5.5104,0;-6.366,5.3764,0;3.134,5.5104,0;-4.2321,8.8764,0;-3.366,6.3764,0;-.866,5.5104,0;-11.4977,13.2156,0;-7.366,5.3764,0;4.134,5.5104,0;-2.7321,9.7424,0;-4.2321,7.8764,0;-.866,4.5104,0;-2.366,6.3764,0;.866,4.5104,0;-2.7321,8.0104,0;-2.5,7.8764,0;-2.366,4.6444,0;-8.9925,8.8764,0;-10.6316,13.7156,0;-12.3637,12.7156,0;-11.9977,14.0816,0;2.2783,9.7424,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;-8.9899,11.4723,0;-11.2418,10.1722,0;-9.7412,12.7759,0;-11.9951,11.4746,0;-6.2289,10.1766,0;-6.2289,7.5763,0;-.4852,11.0426,0;-.4852,8.4423,0;-7.7335,10.1777,0;-7.7335,7.5752,0;1.0194,11.0437,0;1.0194,8.4412,0;-.5,3.0104,0;.5,3.0104,0;-1.7321,9.2424,0;-1.7321,10.2424,0;-9.9255,9.4925,0;-9.0594,9.9925,0;-4.366,5.8764,0;-4.366,4.8764,0;1.134,6.0104,0;1.134,5.0104,0;-5.366,4.8764,0;-5.366,5.8764,0;2.134,5.0104,0;2.134,6.0104,0;-2.866,5.3764,0;-3.366,4.8764,0;.134,6.0104,0;.134,5.0104,0;-6.366,4.8764,0;-6.366,5.8764,0;3.134,5.0104,0;3.134,6.0104,0;-4.2321,9.3764,0;-3.866,6.3764,0;-.866,6.0104,0;-7.616,4.9434,0;-7.616,5.8094,0;4.384,5.0774,0;4.384,5.9434,0;-2.9821,10.1755,0;-4.6651,7.6264,0;-1.299,4.2604,0;-2.116,6.8094,0;
Duplicates	CHEMBL5189730_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189500-0005189749/CHEMBL5189730_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189500-0005189749/CHEMBL5189730_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189500-0005189749/CHEMBL5189730_p0.sdf