CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5189730_p7 (2531845)

Formula C₄₃H₅₂ClF₃N₆O₅

MW 825.37

InChIKey VIXUKCCSBILXJR-SPOJPBOJNA-P

Entry_Date 2023-09-01

Net_Charge 2

Number_Atoms 110

Number_Heavy_Atoms 58

Number_Rings 4

Number_Bonds 113

Rotat_Bonds 26

Unbranched_Chain 5

Chiral_Centers 3

ONatoms 11

HB_Donor 6

HB_Acceptor 4

OpenEye_HB_Donors 10

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 6

Lipinski_HB_Acceptors 11

Lipinski_Violations 4

XLogP3 0

XLogP 6.74

logP 6.0118

PSA 180.91

MR 218.222

ABS 0.17

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -13.40843

PM7_Total_Energy_ev -10229.19231

PM7_Electronic_Energy_ev -123350.78566

PM7_Dipole_Debye 36.76969

PM7_Point_Group C1

PM7_HOMO_Energy_ev -12.77

PM7_LUMO_Energy_ev -4.974

PM7_COSMO_Area_square_ang 713.45

PM7_COSMO_Volue_cubic_ang 1023.4

PM7_Electron_Affinity_ev 4.974

PM7_Ionization_Energy_ev 12.77

PM7_Energy_Gap_ev 7.796

PM7_Global_Hardness_ev 3.898

PM7_Global_Softness_ev 0.2565418163160595

PM7_Chemical_Potential_ev -8.872

PM7_Electronigativity_ev 8.872

PM7_Back_Donation_Energy_ev -0.9745

PM7_Electrophilicity_ev 10.096508978963572

OPENEYE_Name [(5~{S})-6-[[(1~{S})-5-azaniumyl-1-[[(1~{S})-2-[(4-chlorophenyl)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)Cl)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)Cl)NC(=O)[C@@H](NC(=O)Cc1ccccc1)CCCC[NH3+]

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)/p+2/fC43H52ClF3N6O5/h48-53H/q+2

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)/p+2/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:110cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCN+N+NNNNOOOOOFFFClHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;s44;s45;/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;6.4795,9.7439,0;6.4796,8.0089,0;.2345,10.61,0;.2346,8.875,0;7.4847,9.7439,0;7.4848,8.0089,0;-.7706,10.61,0;-.7706,8.875,0;0,2.0104,0;.7321,9.7425,0;9.9924,10.6085,0;5.982,8.8764,0;10.9976,12.3495,0;7.9924,8.8764,0;-1.2783,9.7424,0;0,4.0104,0;3.232,8.8764,0;3.366,7.3764,0;1.866,5.5104,0;0,3.0104,0;1.7321,9.7425,0;9.4924,9.7425,0;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;4.232,8.8764,0;3.366,6.3764,0;.866,5.5104,0;11.4976,13.2156,0;7.366,5.3764,0;-4.134,5.5104,0;2.732,9.7425,0;4.232,7.8764,0;.866,4.5104,0;2.366,6.3764,0;-.866,4.5104,0;2.732,8.0104,0;2.5,7.8764,0;2.366,4.6444,0;8.9924,8.8764,0;10.6316,13.7156,0;12.3637,12.7156,0;11.9976,14.0816,0;-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;8.9899,11.4724,0;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;1.7321,9.2425,0;1.732,10.2425,0;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;6.366,5.8764,0;6.366,4.8764,0;-3.134,5.0104,0;-3.134,6.0104,0;4.232,9.3764,0;3.866,6.3764,0;.866,6.0104,0;7.366,5.8764,0;7.366,4.8764,0;-4.134,5.0104,0;-4.134,6.0104,0;2.982,10.1755,0;4.6651,7.6264,0;1.299,4.2604,0;2.116,6.8094,0;7.866,5.3764,0;-4.634,5.5104,0;

Duplicates CHEMBL5189730_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189500-0005189749/CHEMBL5189730_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189500-0005189749/CHEMBL5189730_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189500-0005189749/CHEMBL5189730_p7.sdf

Formula	C₄₃H₅₂ClF₃N₆O₅
MW	825.37
InChIKey	VIXUKCCSBILXJR-SPOJPBOJNA-P
Entry_Date	2023-09-01
Net_Charge	2
Number_Atoms	110
Number_Heavy_Atoms	58
Number_Rings	4
Number_Bonds	113
Rotat_Bonds	26
Unbranched_Chain	5
Chiral_Centers	3
ONatoms	11
HB_Donor	6
HB_Acceptor	4
OpenEye_HB_Donors	10
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	6
Lipinski_HB_Acceptors	11
Lipinski_Violations	4
XLogP3	0
XLogP	6.74
logP	6.0118
PSA	180.91
MR	218.222
ABS	0.17
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-13.40843
PM7_Total_Energy_ev	-10229.19231
PM7_Electronic_Energy_ev	-123350.78566
PM7_Dipole_Debye	36.76969
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-12.77
PM7_LUMO_Energy_ev	-4.974
PM7_COSMO_Area_square_ang	713.45
PM7_COSMO_Volue_cubic_ang	1023.4
PM7_Electron_Affinity_ev	4.974
PM7_Ionization_Energy_ev	12.77
PM7_Energy_Gap_ev	7.796
PM7_Global_Hardness_ev	3.898
PM7_Global_Softness_ev	0.2565418163160595
PM7_Chemical_Potential_ev	-8.872
PM7_Electronigativity_ev	8.872
PM7_Back_Donation_Energy_ev	-0.9745
PM7_Electrophilicity_ev	10.096508978963572
OPENEYE_Name	[(5~{S})-6-[[(1~{S})-5-azaniumyl-1-[[(1~{S})-2-[(4-chlorophenyl)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)Cl)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)Cl)NC(=O)[C@@H](NC(=O)Cc1ccccc1)CCCC[NH3+]
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)/p+2/fC43H52ClF3N6O5/h48-53H/q+2
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)/p+2/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:110cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCN+N+NNNNOOOOOFFFClHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;s44;s45;/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;6.4795,9.7439,0;6.4796,8.0089,0;.2345,10.61,0;.2346,8.875,0;7.4847,9.7439,0;7.4848,8.0089,0;-.7706,10.61,0;-.7706,8.875,0;0,2.0104,0;.7321,9.7425,0;9.9924,10.6085,0;5.982,8.8764,0;10.9976,12.3495,0;7.9924,8.8764,0;-1.2783,9.7424,0;0,4.0104,0;3.232,8.8764,0;3.366,7.3764,0;1.866,5.5104,0;0,3.0104,0;1.7321,9.7425,0;9.4924,9.7425,0;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;4.232,8.8764,0;3.366,6.3764,0;.866,5.5104,0;11.4976,13.2156,0;7.366,5.3764,0;-4.134,5.5104,0;2.732,9.7425,0;4.232,7.8764,0;.866,4.5104,0;2.366,6.3764,0;-.866,4.5104,0;2.732,8.0104,0;2.5,7.8764,0;2.366,4.6444,0;8.9924,8.8764,0;10.6316,13.7156,0;12.3637,12.7156,0;11.9976,14.0816,0;-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;8.9899,11.4724,0;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;1.7321,9.2425,0;1.732,10.2425,0;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;6.366,5.8764,0;6.366,4.8764,0;-3.134,5.0104,0;-3.134,6.0104,0;4.232,9.3764,0;3.866,6.3764,0;.866,6.0104,0;7.366,5.8764,0;7.366,4.8764,0;-4.134,5.0104,0;-4.134,6.0104,0;2.982,10.1755,0;4.6651,7.6264,0;1.299,4.2604,0;2.116,6.8094,0;7.866,5.3764,0;-4.634,5.5104,0;
Duplicates	CHEMBL5189730_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189500-0005189749/CHEMBL5189730_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189500-0005189749/CHEMBL5189730_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189500-0005189749/CHEMBL5189730_p7.sdf