CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5197771_p0 (2540662)

Formula C₄₄H₅₃F₃N₆O₆

MW 818.94

InChIKey IJQKGQCTLUWLTD-LECDDFFLNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 112

Number_Heavy_Atoms 59

Number_Rings 4

Number_Bonds 115

Rotat_Bonds 27

Unbranched_Chain 5

Chiral_Centers 3

ONatoms 12

HB_Donor 6

HB_Acceptor 4

OpenEye_HB_Donors 8

OpenEye_HB_Acceptors 6

Lipinski_HB_Donors 6

Lipinski_HB_Acceptors 12

Lipinski_Violations 4

XLogP3 0

XLogP 5.98

logP 8.2012

PSA 186.9

MR 217.189

ABS 0.17

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -353.16187

PM7_Total_Energy_ev -10407.52678

PM7_Electronic_Energy_ev -122543.48983

PM7_Dipole_Debye 2.20225

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.954

PM7_LUMO_Energy_ev -0.893

PM7_COSMO_Area_square_ang 762.47

PM7_COSMO_Volue_cubic_ang 1018.64

PM7_Electron_Affinity_ev 0.893

PM7_Ionization_Energy_ev 8.954

PM7_Energy_Gap_ev 8.061

PM7_Global_Hardness_ev 4.0305

PM7_Global_Softness_ev 0.24810817516437167

PM7_Chemical_Potential_ev -4.9235

PM7_Electronigativity_ev 4.9235

PM7_Back_Donation_Energy_ev -1.007625

PM7_Electrophilicity_ev 3.0071768080883263

OPENEYE_Name (2~{S})-6-amino-~{N}-[(1~{S})-5-amino-1-[[(1~{S})-2-[(4-methoxyphenyl)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)OC)CCCCN)CCCCN

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

InChI 1/C44H53F3N6O6/c1-58-35-21-15-31(16-22-35)28-50-43(57)40(33-17-23-36(24-18-33)59-29-32-13-19-34(20-14-32)44(45,46)47)53-42(56)38(12-6-8-26-49)52-41(55)37(11-5-7-25-48)51-39(54)27-30-9-3-2-4-10-30/h2-4,9-10,13-24,37-38,40H,5-8,11-12,25-29,48-49H2,1H3,(H,50,57)(H,51,54)(H,52,55)(H,53,56)/f/h50-53H

InChI_3D 1S/C44H53F3N6O6/c1-58-35-21-15-31(16-22-35)28-50-43(57)40(33-17-23-36(24-18-33)59-29-32-13-19-34(20-14-32)44(45,46)47)53-42(56)38(12-6-8-26-49)52-41(55)37(11-5-7-25-48)51-39(54)27-30-9-3-2-4-10-30/h2-4,9-10,13-24,37-38,40H,5-8,11-12,25-29,48-49H2,1H3,(H,50,57)(H,51,54)(H,52,55)(H,53,56)/t37-,38-,40-/m0/s1

AuxInfo 1/1/N:29,1,2,3,34,33,36,35,4,5,38,37,6,7,10,11,12,13,8,9,14,15,16,17,40,39,30,31,32,18,19,20,21,22,23,24,43,42,25,41,28,27,26,44,57,58,59,46,45,47,49,50,48,51,54,53,52,55,56/E:(3,4)(9,10)(13,14)(15,16)(17,18)(19,20)(21,22)(23,24)(45,46,47)/F:m/E:m/rA:112cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNOOOOOOFFFHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;;d6;s7;;;;;d10;s11;d12;s13;d4s5;s10d11;s6d7;s12d13;s8d9;s14d15;s16d17;;;;;;s18s25;s19;s20;;;s33;s34;s33;s34;s35;s36;s21s26;s27s37;s28s38;s22;s39;s40;s26s31;s27s41;s25s43;s28s42;d25;d26;d27;d28;s23s29;s24s32;s44;s44;s44;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s17;s29;s29;s29;s30;s30;s31;s31;s32;s32;s33;s33;s34;s34;s35;s35;s36;s36;s37;s37;s38;s38;s39;s39;s40;s40;s41;s42;s43;s45;s45;s46;s46;s47;s48;s49;s50;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;8.4627,10.7683,0;7.5952,12.2708,0;9.3332,11.2709,0;8.4657,12.7734,0;9.3287,4.5079,0;8.4612,6.0104,0;6.7335,7.7579,0;4.9985,7.7579,0;10.1992,5.0105,0;9.3317,6.513,0;6.7335,8.7631,0;4.9985,8.7631,0;0,2.0104,0;8.4641,5.0104,0;7.5981,11.2708,0;5.866,7.2604,0;9.3391,12.276,0;10.2052,6.0156,0;5.866,9.2708,0;0,4.0104,0;5.866,4.5104,0;4.366,4.6444,0;1.866,5.5104,0;11.9372,6.0156,0;0,3.0104,0;7.5981,4.5104,0;6.732,10.7708,0;3.366,2.6444,0;.866,7.5104,0;3.366,1.6444,0;.866,8.5104,0;3.366,3.6444,0;.866,6.5104,0;3.366,.6444,0;.866,9.5104,0;5.866,5.5104,0;3.366,4.6444,0;.866,5.5104,0;10.2052,12.776,0;3.366,-.3556,0;.866,10.5104,0;6.7321,4.0104,0;4.866,5.5104,0;.866,4.5104,0;2.366,4.6444,0;-.866,4.5104,0;5,4.0104,0;4.866,3.7784,0;2.366,6.3764,0;11.0712,6.5156,0;5.866,10.2708,0;10.7052,11.91,0;9.7052,13.642,0;11.0712,13.276,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;8.4619,10.2683,0;7.1618,12.5202,0;9.7655,11.0196,0;8.4642,13.2734,0;9.328,4.0079,0;8.0278,6.2598,0;7.1662,7.5073,0;4.5659,7.5073,0;10.6315,4.7592,0;9.3303,7.013,0;7.1673,9.0118,0;4.5648,9.0118,0;12.1872,6.4486,0;11.6872,5.5826,0;12.3702,5.7656,0;.5,3.0104,0;-.5,3.0104,0;7.3481,4.9434,0;7.8481,4.0774,0;6.482,11.2038,0;6.982,10.3378,0;3.866,2.6444,0;2.866,2.6444,0;1.366,7.5104,0;.366,7.5104,0;2.866,1.6444,0;3.866,1.6444,0;.366,8.5104,0;1.366,8.5104,0;3.866,3.6444,0;2.866,3.6444,0;1.366,6.5104,0;.366,6.5104,0;2.866,.6444,0;3.866,.6444,0;.366,9.5104,0;1.366,9.5104,0;6.366,5.5104,0;3.366,5.1444,0;.366,5.5104,0;2.933,-.6056,0;3.799,-.6056,0;.433,10.7604,0;1.299,10.7604,0;6.7321,3.5104,0;4.616,5.9434,0;1.299,4.2604,0;2.116,4.2114,0;

Duplicates CHEMBL5197771_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197750-0005197999/CHEMBL5197771_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197750-0005197999/CHEMBL5197771_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197750-0005197999/CHEMBL5197771_p0.sdf

Formula	C₄₄H₅₃F₃N₆O₆
MW	818.94
InChIKey	IJQKGQCTLUWLTD-LECDDFFLNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	112
Number_Heavy_Atoms	59
Number_Rings	4
Number_Bonds	115
Rotat_Bonds	27
Unbranched_Chain	5
Chiral_Centers	3
ONatoms	12
HB_Donor	6
HB_Acceptor	4
OpenEye_HB_Donors	8
OpenEye_HB_Acceptors	6
Lipinski_HB_Donors	6
Lipinski_HB_Acceptors	12
Lipinski_Violations	4
XLogP3	0
XLogP	5.98
logP	8.2012
PSA	186.9
MR	217.189
ABS	0.17
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-353.16187
PM7_Total_Energy_ev	-10407.52678
PM7_Electronic_Energy_ev	-122543.48983
PM7_Dipole_Debye	2.20225
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.954
PM7_LUMO_Energy_ev	-0.893
PM7_COSMO_Area_square_ang	762.47
PM7_COSMO_Volue_cubic_ang	1018.64
PM7_Electron_Affinity_ev	0.893
PM7_Ionization_Energy_ev	8.954
PM7_Energy_Gap_ev	8.061
PM7_Global_Hardness_ev	4.0305
PM7_Global_Softness_ev	0.24810817516437167
PM7_Chemical_Potential_ev	-4.9235
PM7_Electronigativity_ev	4.9235
PM7_Back_Donation_Energy_ev	-1.007625
PM7_Electrophilicity_ev	3.0071768080883263
OPENEYE_Name	(2~{S})-6-amino-~{N}-[(1~{S})-5-amino-1-[[(1~{S})-2-[(4-methoxyphenyl)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)OC)CCCCN)CCCCN
Canonical_SMILES	NCCCC[C@@H](C(=O)N[C@@H](c1ccc(cc1)OCc1ccc(cc1)C(F)(F)F)C(=O)NCc1ccc(cc1)OC)NC(=O)[C@@H](NC(=O)Cc1ccccc1)CCCCN
InChI	1/C44H53F3N6O6/c1-58-35-21-15-31(16-22-35)28-50-43(57)40(33-17-23-36(24-18-33)59-29-32-13-19-34(20-14-32)44(45,46)47)53-42(56)38(12-6-8-26-49)52-41(55)37(11-5-7-25-48)51-39(54)27-30-9-3-2-4-10-30/h2-4,9-10,13-24,37-38,40H,5-8,11-12,25-29,48-49H2,1H3,(H,50,57)(H,51,54)(H,52,55)(H,53,56)/f/h50-53H
InChI_3D	1S/C44H53F3N6O6/c1-58-35-21-15-31(16-22-35)28-50-43(57)40(33-17-23-36(24-18-33)59-29-32-13-19-34(20-14-32)44(45,46)47)53-42(56)38(12-6-8-26-49)52-41(55)37(11-5-7-25-48)51-39(54)27-30-9-3-2-4-10-30/h2-4,9-10,13-24,37-38,40H,5-8,11-12,25-29,48-49H2,1H3,(H,50,57)(H,51,54)(H,52,55)(H,53,56)/t37-,38-,40-/m0/s1
AuxInfo	1/1/N:29,1,2,3,34,33,36,35,4,5,38,37,6,7,10,11,12,13,8,9,14,15,16,17,40,39,30,31,32,18,19,20,21,22,23,24,43,42,25,41,28,27,26,44,57,58,59,46,45,47,49,50,48,51,54,53,52,55,56/E:(3,4)(9,10)(13,14)(15,16)(17,18)(19,20)(21,22)(23,24)(45,46,47)/F:m/E:m/rA:112cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNOOOOOOFFFHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;;d6;s7;;;;;d10;s11;d12;s13;d4s5;s10d11;s6d7;s12d13;s8d9;s14d15;s16d17;;;;;;s18s25;s19;s20;;;s33;s34;s33;s34;s35;s36;s21s26;s27s37;s28s38;s22;s39;s40;s26s31;s27s41;s25s43;s28s42;d25;d26;d27;d28;s23s29;s24s32;s44;s44;s44;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s17;s29;s29;s29;s30;s30;s31;s31;s32;s32;s33;s33;s34;s34;s35;s35;s36;s36;s37;s37;s38;s38;s39;s39;s40;s40;s41;s42;s43;s45;s45;s46;s46;s47;s48;s49;s50;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;8.4627,10.7683,0;7.5952,12.2708,0;9.3332,11.2709,0;8.4657,12.7734,0;9.3287,4.5079,0;8.4612,6.0104,0;6.7335,7.7579,0;4.9985,7.7579,0;10.1992,5.0105,0;9.3317,6.513,0;6.7335,8.7631,0;4.9985,8.7631,0;0,2.0104,0;8.4641,5.0104,0;7.5981,11.2708,0;5.866,7.2604,0;9.3391,12.276,0;10.2052,6.0156,0;5.866,9.2708,0;0,4.0104,0;5.866,4.5104,0;4.366,4.6444,0;1.866,5.5104,0;11.9372,6.0156,0;0,3.0104,0;7.5981,4.5104,0;6.732,10.7708,0;3.366,2.6444,0;.866,7.5104,0;3.366,1.6444,0;.866,8.5104,0;3.366,3.6444,0;.866,6.5104,0;3.366,.6444,0;.866,9.5104,0;5.866,5.5104,0;3.366,4.6444,0;.866,5.5104,0;10.2052,12.776,0;3.366,-.3556,0;.866,10.5104,0;6.7321,4.0104,0;4.866,5.5104,0;.866,4.5104,0;2.366,4.6444,0;-.866,4.5104,0;5,4.0104,0;4.866,3.7784,0;2.366,6.3764,0;11.0712,6.5156,0;5.866,10.2708,0;10.7052,11.91,0;9.7052,13.642,0;11.0712,13.276,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;8.4619,10.2683,0;7.1618,12.5202,0;9.7655,11.0196,0;8.4642,13.2734,0;9.328,4.0079,0;8.0278,6.2598,0;7.1662,7.5073,0;4.5659,7.5073,0;10.6315,4.7592,0;9.3303,7.013,0;7.1673,9.0118,0;4.5648,9.0118,0;12.1872,6.4486,0;11.6872,5.5826,0;12.3702,5.7656,0;.5,3.0104,0;-.5,3.0104,0;7.3481,4.9434,0;7.8481,4.0774,0;6.482,11.2038,0;6.982,10.3378,0;3.866,2.6444,0;2.866,2.6444,0;1.366,7.5104,0;.366,7.5104,0;2.866,1.6444,0;3.866,1.6444,0;.366,8.5104,0;1.366,8.5104,0;3.866,3.6444,0;2.866,3.6444,0;1.366,6.5104,0;.366,6.5104,0;2.866,.6444,0;3.866,.6444,0;.366,9.5104,0;1.366,9.5104,0;6.366,5.5104,0;3.366,5.1444,0;.366,5.5104,0;2.933,-.6056,0;3.799,-.6056,0;.433,10.7604,0;1.299,10.7604,0;6.7321,3.5104,0;4.616,5.9434,0;1.299,4.2604,0;2.116,4.2114,0;
Duplicates	CHEMBL5197771_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197750-0005197999/CHEMBL5197771_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197750-0005197999/CHEMBL5197771_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197750-0005197999/CHEMBL5197771_p0.sdf