CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5197771_p7 (2540663)

Formula C₄₄H₅₅F₃N₆O₆

MW 820.95

InChIKey IJQKGQCTLUWLTD-YLIDEFOHNA-P

Entry_Date 2023-09-01

Net_Charge 2

Number_Atoms 114

Number_Heavy_Atoms 59

Number_Rings 4

Number_Bonds 117

Rotat_Bonds 27

Unbranched_Chain 5

Chiral_Centers 3

ONatoms 12

HB_Donor 6

HB_Acceptor 4

OpenEye_HB_Donors 10

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 6

Lipinski_HB_Acceptors 12

Lipinski_Violations 4

XLogP3 0

XLogP 5.98

logP 5.367

PSA 190.14

MR 219.704

ABS 0.17

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -43.88507

PM7_Total_Energy_ev -10420.66652

PM7_Electronic_Energy_ev -127704.22124

PM7_Dipole_Debye 27.09894

PM7_Point_Group C1

PM7_HOMO_Energy_ev -12.361

PM7_LUMO_Energy_ev -4.918

PM7_COSMO_Area_square_ang 721.27

PM7_COSMO_Volue_cubic_ang 1025.23

PM7_Electron_Affinity_ev 4.918

PM7_Ionization_Energy_ev 12.361

PM7_Energy_Gap_ev 7.443

PM7_Global_Hardness_ev 3.7215

PM7_Global_Softness_ev 0.2687088539567379

PM7_Chemical_Potential_ev -8.6395

PM7_Electronigativity_ev 8.6395

PM7_Back_Donation_Energy_ev -0.930375

PM7_Electrophilicity_ev 10.028343443503964

OPENEYE_Name [(5~{S})-6-[[(1~{S})-5-azaniumyl-1-[[(1~{S})-2-[(4-methoxyphenyl)methylamino]-2-oxo-1-[4-[[4-(trifluoromethyl)phenyl]methoxy]phenyl]ethyl]carbamoyl]pentyl]amino]-6-oxo-5-[(2-phenylacetyl)amino]hexyl]ammonium

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)CCCC[NH3+])CCCC[NH3+]

Canonical_SMILES [NH3+]CCCC[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)CCCC[NH3+]

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)/p+2/fC44H55F3N6O6/h48-53H/q+2

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)/p+2/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:114cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCN+N+NNNNOOOOOOFFFHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;s45;s46;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;6.1239,13.1071,0;7.6265,12.2396,0;6.6265,13.9776,0;8.129,13.1101,0;1.3661,13.1056,0;-.1365,13.9731,0;3.1135,11.3779,0;3.1135,9.6429,0;1.8686,13.9761,0;.3661,14.8436,0;4.1187,11.3779,0;4.1187,9.6429,0;0,2.0104,0;.366,13.1085,0;6.6264,12.2425,0;2.616,10.5104,0;7.6316,13.9835,0;1.3712,14.8495,0;4.6264,10.5104,0;0,4.0104,0;-.134,10.5104,0;0,9.0104,0;.866,6.5104,0;2.8712,15.7156,0;0,3.0104,0;-.134,12.2425,0;6.1264,11.3764,0;-2,8.0104,0;2.866,5.5104,0;-3,8.0104,0;3.866,5.5104,0;-1,8.0104,0;1.866,5.5104,0;-4,8.0104,0;4.866,5.5104,0;.866,10.5104,0;0,8.0104,0;.866,5.5104,0;8.1316,14.8495,0;-5,8.0104,0;5.866,5.5104,0;-.634,11.3764,0;.866,9.5104,0;.866,4.5104,0;0,7.0104,0;-.866,4.5104,0;-.634,9.6444,0;-.866,9.5104,0;1.732,7.0104,0;1.8712,15.7156,0;5.6264,10.5104,0;7.2656,15.3495,0;8.9976,14.3495,0;8.6316,15.7156,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;5.6239,13.1063,0;7.8758,11.8062,0;6.3752,14.4099,0;8.629,13.1086,0;1.6154,12.6722,0;-.6365,13.9724,0;2.8629,11.8106,0;2.8629,9.2103,0;2.3686,13.9746,0;.1148,15.2759,0;4.3674,11.8116,0;4.3674,9.2092,0;2.8712,16.2156,0;2.8712,15.2156,0;3.3712,15.7156,0;-.5,3.0104,0;.5,3.0104,0;-.567,12.4925,0;.299,11.9925,0;6.5594,11.1264,0;5.6934,11.6264,0;-2,8.5104,0;-2,7.5104,0;2.866,5.0104,0;2.866,6.0104,0;-3,7.5104,0;-3,8.5104,0;3.866,6.0104,0;3.866,5.0104,0;-1,8.5104,0;-1,7.5104,0;1.866,5.0104,0;1.866,6.0104,0;-4,7.5104,0;-4,8.5104,0;4.866,6.0104,0;4.866,5.0104,0;.866,11.0104,0;.5,8.0104,0;.366,5.5104,0;-5,8.5104,0;-5,7.5104,0;5.866,6.0104,0;5.866,5.0104,0;-1.134,11.3764,0;1.299,9.2604,0;1.299,4.2604,0;-.433,6.7604,0;-5.5,8.0104,0;6.366,5.5104,0;

Duplicates CHEMBL5197771_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197750-0005197999/CHEMBL5197771_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197750-0005197999/CHEMBL5197771_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197750-0005197999/CHEMBL5197771_p7.sdf

Formula	C₄₄H₅₅F₃N₆O₆
MW	820.95
InChIKey	IJQKGQCTLUWLTD-YLIDEFOHNA-P
Entry_Date	2023-09-01
Net_Charge	2
Number_Atoms	114
Number_Heavy_Atoms	59
Number_Rings	4
Number_Bonds	117
Rotat_Bonds	27
Unbranched_Chain	5
Chiral_Centers	3
ONatoms	12
HB_Donor	6
HB_Acceptor	4
OpenEye_HB_Donors	10
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	6
Lipinski_HB_Acceptors	12
Lipinski_Violations	4
XLogP3	0
XLogP	5.98
logP	5.367
PSA	190.14
MR	219.704
ABS	0.17
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-43.88507
PM7_Total_Energy_ev	-10420.66652
PM7_Electronic_Energy_ev	-127704.22124
PM7_Dipole_Debye	27.09894
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-12.361
PM7_LUMO_Energy_ev	-4.918
PM7_COSMO_Area_square_ang	721.27
PM7_COSMO_Volue_cubic_ang	1025.23
PM7_Electron_Affinity_ev	4.918
PM7_Ionization_Energy_ev	12.361
PM7_Energy_Gap_ev	7.443
PM7_Global_Hardness_ev	3.7215
PM7_Global_Softness_ev	0.2687088539567379
PM7_Chemical_Potential_ev	-8.6395
PM7_Electronigativity_ev	8.6395
PM7_Back_Donation_Energy_ev	-0.930375
PM7_Electrophilicity_ev	10.028343443503964
OPENEYE_Name	[(5~{S})-6-[[(1~{S})-5-azaniumyl-1-[[(1~{S})-2-[(4-methoxyphenyl)methylamino]-2-oxo-1-[4-[[4-(trifluoromethyl)phenyl]methoxy]phenyl]ethyl]carbamoyl]pentyl]amino]-6-oxo-5-[(2-phenylacetyl)amino]hexyl]ammonium
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)CCCC[NH3+])CCCC[NH3+]
Canonical_SMILES	[NH3+]CCCC[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)CCCC[NH3+]
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)/p+2/fC44H55F3N6O6/h48-53H/q+2
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)/p+2/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:114cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCN+N+NNNNOOOOOOFFFHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;s45;s46;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;6.1239,13.1071,0;7.6265,12.2396,0;6.6265,13.9776,0;8.129,13.1101,0;1.3661,13.1056,0;-.1365,13.9731,0;3.1135,11.3779,0;3.1135,9.6429,0;1.8686,13.9761,0;.3661,14.8436,0;4.1187,11.3779,0;4.1187,9.6429,0;0,2.0104,0;.366,13.1085,0;6.6264,12.2425,0;2.616,10.5104,0;7.6316,13.9835,0;1.3712,14.8495,0;4.6264,10.5104,0;0,4.0104,0;-.134,10.5104,0;0,9.0104,0;.866,6.5104,0;2.8712,15.7156,0;0,3.0104,0;-.134,12.2425,0;6.1264,11.3764,0;-2,8.0104,0;2.866,5.5104,0;-3,8.0104,0;3.866,5.5104,0;-1,8.0104,0;1.866,5.5104,0;-4,8.0104,0;4.866,5.5104,0;.866,10.5104,0;0,8.0104,0;.866,5.5104,0;8.1316,14.8495,0;-5,8.0104,0;5.866,5.5104,0;-.634,11.3764,0;.866,9.5104,0;.866,4.5104,0;0,7.0104,0;-.866,4.5104,0;-.634,9.6444,0;-.866,9.5104,0;1.732,7.0104,0;1.8712,15.7156,0;5.6264,10.5104,0;7.2656,15.3495,0;8.9976,14.3495,0;8.6316,15.7156,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;5.6239,13.1063,0;7.8758,11.8062,0;6.3752,14.4099,0;8.629,13.1086,0;1.6154,12.6722,0;-.6365,13.9724,0;2.8629,11.8106,0;2.8629,9.2103,0;2.3686,13.9746,0;.1148,15.2759,0;4.3674,11.8116,0;4.3674,9.2092,0;2.8712,16.2156,0;2.8712,15.2156,0;3.3712,15.7156,0;-.5,3.0104,0;.5,3.0104,0;-.567,12.4925,0;.299,11.9925,0;6.5594,11.1264,0;5.6934,11.6264,0;-2,8.5104,0;-2,7.5104,0;2.866,5.0104,0;2.866,6.0104,0;-3,7.5104,0;-3,8.5104,0;3.866,6.0104,0;3.866,5.0104,0;-1,8.5104,0;-1,7.5104,0;1.866,5.0104,0;1.866,6.0104,0;-4,7.5104,0;-4,8.5104,0;4.866,6.0104,0;4.866,5.0104,0;.866,11.0104,0;.5,8.0104,0;.366,5.5104,0;-5,8.5104,0;-5,7.5104,0;5.866,6.0104,0;5.866,5.0104,0;-1.134,11.3764,0;1.299,9.2604,0;1.299,4.2604,0;-.433,6.7604,0;-5.5,8.0104,0;6.366,5.5104,0;
Duplicates	CHEMBL5197771_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197750-0005197999/CHEMBL5197771_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197750-0005197999/CHEMBL5197771_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197750-0005197999/CHEMBL5197771_p7.sdf