CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5185901_p7 (2527718)

Formula C₄₂H₅₁F₃N₆O₅

MW 776.9

InChIKey XKDBACPYTCBJMT-ZJOFZUSWNA-P

Entry_Date 2023-09-01

Net_Charge 2

Number_Atoms 107

Number_Heavy_Atoms 56

Number_Rings 4

Number_Bonds 110

Rotat_Bonds 25

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 6.07

logP 5.3628

PSA 180.91

MR 209.943

ABS 0.17

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 4.05288

PM7_Total_Energy_ev -9825.68195

PM7_Electronic_Energy_ev -113441.04133

PM7_Dipole_Debye 29.3725

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.739

PM7_LUMO_Energy_ev -4.956

PM7_COSMO_Area_square_ang 720.28

PM7_COSMO_Volue_cubic_ang 959.36

PM7_Electron_Affinity_ev 4.956

PM7_Ionization_Energy_ev 11.739

PM7_Energy_Gap_ev 6.783

PM7_Global_Hardness_ev 3.3915

PM7_Global_Softness_ev 0.2948547840188707

PM7_Chemical_Potential_ev -8.3475

PM7_Electronigativity_ev 8.3475

PM7_Back_Donation_Energy_ev -0.847875

PM7_Electrophilicity_ev 10.272852167182663

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

SMILES c1ccc(cc1)CC(=O)NC(C(=O)NC(C(=O)NC(c2ccc(cc2)OCc3ccc(cc3)C(F)(F)F)C(=O)Nc4ccccc4)CCCC[NH3+])CCCC[NH3+]

Canonical_SMILES [NH3+]CCCC[C@@H](C(=O)N[C@H](C(=O)Nc1ccccc1)c1ccc(cc1)OCc1ccc(cc1)C(F)(F)F)NC(=O)[C@@H](NC(=O)Cc1ccccc1)CCCC[NH3+]

InChI 1/C42H49F3N6O5/c43-42(44,45)32-21-17-30(18-22-32)28-56-34-23-19-31(20-24-34)38(41(55)48-33-13-5-2-6-14-33)51-40(54)36(16-8-10-26-47)50-39(53)35(15-7-9-25-46)49-37(52)27-29-11-3-1-4-12-29/h1-6,11-14,17-24,35-36,38H,7-10,15-16,25-28,46-47H2,(H,48,55)(H,49,52)(H,50,53)(H,51,54)/p+2/fC42H51F3N6O5/h46-51H/q+2

InChI_3D 1S/C42H49F3N6O5/c43-42(44,45)32-21-17-30(18-22-32)28-56-34-23-19-31(20-24-34)38(41(55)48-33-13-5-2-6-14-33)51-40(54)36(16-8-10-26-47)50-39(53)35(15-7-9-25-46)49-37(52)27-29-11-3-1-4-12-29/h1-6,11-14,17-24,35-36,38H,7-10,15-16,25-28,46-47H2,(H,48,55)(H,49,52)(H,50,53)(H,51,54)/p+2/t35-,36-,38-/m0/s1

AuxInfo 1/1/N:1,2,3,4,5,6,32,31,34,33,7,8,15,16,36,35,9,10,13,14,11,12,17,18,38,37,29,30,19,20,21,22,23,24,41,40,25,39,28,27,26,42,54,55,56,44,43,45,47,48,46,49,52,51,50,53/E:(3,4)(5,6)(11,12)(13,14)(17,18)(19,20)(21,22)(23,24)(43,44,45)/F:m/E:m/rA:107cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCN+N+NNNNOOOOOFFFHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s1;d2;s2;s3;d4;;;d9;s10;;;s5;d6;d13;s14;d7s8;s9d10;s13d14;s11d12;d15s16;s17d18;;;;;s19s25;s20;;;s31;s32;s31;s32;s33;s34;s21s26;s27s35;s28s36;s22;s37;s38;s23s26;s27s39;s25s41;s28s40;d25;d26;d27;d28;s24s30;s42;s42;s42;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s17;s18;s29;s29;s30;s30;s31;s31;s32;s32;s33;s33;s34;s34;s35;s35;s36;s36;s37;s37;s38;s38;s39;s40;s41;s43;s43;s44;s44;s45;s46;s47;s48;s43;s44;/rC:;-.2783,9.7424,0;-.8675,.4975,0;.8675,.4975,0;.2192,8.875,0;.2191,10.61,0;-.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;1.2244,8.875,0;1.2243,10.61,0;7.4847,9.7439,0;7.4848,8.0089,0;0,2.0104,0;9.9924,10.6085,0;5.982,8.8764,0;10.9976,12.3495,0;1.7321,9.7425,0;7.9924,8.8764,0;0,4.0104,0;3.232,8.8764,0;3.366,7.3764,0;1.866,5.5104,0;0,3.0104,0;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;0,-.5,0;-.7783,9.7424,0;-1.3001,.2469,0;1.3001,.2469,0;-.0315,8.4423,0;-.0315,11.0426,0;-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;1.4731,8.4412,0;1.4731,11.0437,0;7.7335,10.1777,0;7.7335,7.5752,0;-.5,3.0104,0;.5,3.0104,0;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 CHEMBL5185901_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185750-0005185999/CHEMBL5185901_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185750-0005185999/CHEMBL5185901_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185750-0005185999/CHEMBL5185901_p7.sdf

Formula	C₄₂H₅₁F₃N₆O₅
MW	776.9
InChIKey	XKDBACPYTCBJMT-ZJOFZUSWNA-P
Entry_Date	2023-09-01
Net_Charge	2
Number_Atoms	107
Number_Heavy_Atoms	56
Number_Rings	4
Number_Bonds	110
Rotat_Bonds	25
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	6.07
logP	5.3628
PSA	180.91
MR	209.943
ABS	0.17
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	4.05288
PM7_Total_Energy_ev	-9825.68195
PM7_Electronic_Energy_ev	-113441.04133
PM7_Dipole_Debye	29.3725
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.739
PM7_LUMO_Energy_ev	-4.956
PM7_COSMO_Area_square_ang	720.28
PM7_COSMO_Volue_cubic_ang	959.36
PM7_Electron_Affinity_ev	4.956
PM7_Ionization_Energy_ev	11.739
PM7_Energy_Gap_ev	6.783
PM7_Global_Hardness_ev	3.3915
PM7_Global_Softness_ev	0.2948547840188707
PM7_Chemical_Potential_ev	-8.3475
PM7_Electronigativity_ev	8.3475
PM7_Back_Donation_Energy_ev	-0.847875
PM7_Electrophilicity_ev	10.272852167182663
OPENEYE_Name	[(5~{S})-6-[[(1~{S})-2-anilino-2-oxo-1-[4-[[4-(trifluoromethyl)phenyl]methoxy]phenyl]ethyl]amino]-5-[[(2~{S})-6-azaniumyl-2-[(2-phenylacetyl)amino]hexanoyl]amino]-6-oxo-hexyl]ammonium
SMILES	c1ccc(cc1)CC(=O)NC(C(=O)NC(C(=O)NC(c2ccc(cc2)OCc3ccc(cc3)C(F)(F)F)C(=O)Nc4ccccc4)CCCC[NH3+])CCCC[NH3+]
Canonical_SMILES	[NH3+]CCCC[C@@H](C(=O)N[C@H](C(=O)Nc1ccccc1)c1ccc(cc1)OCc1ccc(cc1)C(F)(F)F)NC(=O)[C@@H](NC(=O)Cc1ccccc1)CCCC[NH3+]
InChI	1/C42H49F3N6O5/c43-42(44,45)32-21-17-30(18-22-32)28-56-34-23-19-31(20-24-34)38(41(55)48-33-13-5-2-6-14-33)51-40(54)36(16-8-10-26-47)50-39(53)35(15-7-9-25-46)49-37(52)27-29-11-3-1-4-12-29/h1-6,11-14,17-24,35-36,38H,7-10,15-16,25-28,46-47H2,(H,48,55)(H,49,52)(H,50,53)(H,51,54)/p+2/fC42H51F3N6O5/h46-51H/q+2
InChI_3D	1S/C42H49F3N6O5/c43-42(44,45)32-21-17-30(18-22-32)28-56-34-23-19-31(20-24-34)38(41(55)48-33-13-5-2-6-14-33)51-40(54)36(16-8-10-26-47)50-39(53)35(15-7-9-25-46)49-37(52)27-29-11-3-1-4-12-29/h1-6,11-14,17-24,35-36,38H,7-10,15-16,25-28,46-47H2,(H,48,55)(H,49,52)(H,50,53)(H,51,54)/p+2/t35-,36-,38-/m0/s1
AuxInfo	1/1/N:1,2,3,4,5,6,32,31,34,33,7,8,15,16,36,35,9,10,13,14,11,12,17,18,38,37,29,30,19,20,21,22,23,24,41,40,25,39,28,27,26,42,54,55,56,44,43,45,47,48,46,49,52,51,50,53/E:(3,4)(5,6)(11,12)(13,14)(17,18)(19,20)(21,22)(23,24)(43,44,45)/F:m/E:m/rA:107cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCN+N+NNNNOOOOOFFFHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s1;d2;s2;s3;d4;;;d9;s10;;;s5;d6;d13;s14;d7s8;s9d10;s13d14;s11d12;d15s16;s17d18;;;;;s19s25;s20;;;s31;s32;s31;s32;s33;s34;s21s26;s27s35;s28s36;s22;s37;s38;s23s26;s27s39;s25s41;s28s40;d25;d26;d27;d28;s24s30;s42;s42;s42;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s17;s18;s29;s29;s30;s30;s31;s31;s32;s32;s33;s33;s34;s34;s35;s35;s36;s36;s37;s37;s38;s38;s39;s40;s41;s43;s43;s44;s44;s45;s46;s47;s48;s43;s44;/rC:;-.2783,9.7424,0;-.8675,.4975,0;.8675,.4975,0;.2192,8.875,0;.2191,10.61,0;-.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;1.2244,8.875,0;1.2243,10.61,0;7.4847,9.7439,0;7.4848,8.0089,0;0,2.0104,0;9.9924,10.6085,0;5.982,8.8764,0;10.9976,12.3495,0;1.7321,9.7425,0;7.9924,8.8764,0;0,4.0104,0;3.232,8.8764,0;3.366,7.3764,0;1.866,5.5104,0;0,3.0104,0;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;0,-.5,0;-.7783,9.7424,0;-1.3001,.2469,0;1.3001,.2469,0;-.0315,8.4423,0;-.0315,11.0426,0;-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;1.4731,8.4412,0;1.4731,11.0437,0;7.7335,10.1777,0;7.7335,7.5752,0;-.5,3.0104,0;.5,3.0104,0;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	CHEMBL5185901_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185750-0005185999/CHEMBL5185901_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185750-0005185999/CHEMBL5185901_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185750-0005185999/CHEMBL5185901_p7.sdf