CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5188553_p7 (2530539)

Formula C₄₃H₅₉F₃N₆O₅

MW 796.98

InChIKey NHGBQNBEQVALRB-HMXHUVFHNA-P

Entry_Date 2023-09-01

Net_Charge 2

Number_Atoms 116

Number_Heavy_Atoms 57

Number_Rings 4

Number_Bonds 119

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 6.69

logP 5.7385

PSA 180.91

MR 215.453

ABS 0.17

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -46.60513

PM7_Total_Energy_ev -10057.72445

PM7_Electronic_Energy_ev -119849.96176

PM7_Dipole_Debye 26.3546

PM7_Point_Group C1

PM7_HOMO_Energy_ev -13.117

PM7_LUMO_Energy_ev -4.838

PM7_COSMO_Area_square_ang 743.9

PM7_COSMO_Volue_cubic_ang 1009.48

PM7_Electron_Affinity_ev 4.838

PM7_Ionization_Energy_ev 13.117

PM7_Energy_Gap_ev 8.279

PM7_Global_Hardness_ev 4.1395

PM7_Global_Softness_ev 0.24157506945283247

PM7_Chemical_Potential_ev -8.9775

PM7_Electronigativity_ev 8.9775

PM7_Back_Donation_Energy_ev -1.034875

PM7_Electrophilicity_ev 9.734932509964972

OPENEYE_Name [(5~{S})-6-[[(1~{S})-5-azaniumyl-1-[[(1~{S})-2-(cyclohexylmethylamino)-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)NCC4CCCCC4)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)NCC1CCCCC1)NC(=O)[C@@H](NC(=O)Cc1ccccc1)CCCC[NH3+]

InChI 1/C43H57F3N6O5/c44-43(45,46)34-21-17-32(18-22-34)29-57-35-23-19-33(20-24-35)39(42(56)49-28-31-13-5-2-6-14-31)52-41(55)37(16-8-10-26-48)51-40(54)36(15-7-9-25-47)50-38(53)27-30-11-3-1-4-12-30/h1,3-4,11-12,17-24,31,36-37,39H,2,5-10,13-16,25-29,47-48H2,(H,49,56)(H,50,53)(H,51,54)(H,52,55)/p+2/fC43H59F3N6O5/h47-52H/q+2

InChI_3D 1S/C43H57F3N6O5/c44-43(45,46)34-21-17-32(18-22-34)29-57-35-23-19-33(20-24-35)39(42(56)49-28-31-13-5-2-6-14-31)52-41(55)37(16-8-10-26-48)51-40(54)36(15-7-9-25-47)50-38(53)27-30-11-3-1-4-12-30/h1,3-4,11-12,17-24,31,36-37,39H,2,5-10,13-16,25-29,47-48H2,(H,49,56)(H,50,53)(H,51,54)(H,52,55)/p+2/t36-,37-,39-/m0/s1

AuxInfo 1/1/N:1,23,2,3,24,25,33,32,35,34,4,5,26,27,37,36,6,7,10,11,8,9,12,13,39,38,29,31,30,14,28,15,16,17,18,42,41,19,40,22,21,20,43,55,56,57,45,44,46,48,49,47,50,53,52,51,54/E:(3,4)(5,6)(11,12)(13,14)(17,18)(19,20)(21,22)(23,24)(44,45,46)/F:m/E:m/rA:116cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCN+N+NNNNOOOOOFFFHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;;d6;s7;;;d10;s11;d4s5;s6d7;s10d11;s8d9;s12d13;;;;;;s23;s23;s24;s25;s26s27;s14s19;s15;s28;;;s32;s33;s32;s33;s34;s35;s16s20;s21s36;s22s37;s17;s38;s39;s20s31;s21s40;s19s42;s22s41;d19;d20;d21;d22;s18s30;s43;s43;s43;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s23;s23;s24;s24;s25;s25;s26;s26;s27;s27;s28;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;-.0966,14.1343,0;.7709,15.6369,0;-.9672,14.6369,0;-.0997,16.1395,0;1.6325,11.1239,0;3.3675,11.1239,0;1.6325,12.1291,0;3.3675,12.1291,0;0,2.0104,0;.768,14.6368,0;2.5,10.6264,0;-.9731,15.642,0;2.5,12.6368,0;0,4.0104,0;3.5,8.8764,0;1,8.0104,0;-.866,6.5104,0;8.2875,9.3057,0;7.3481,9.6486,0;8.466,8.3217,0;6.5794,9.001,0;7.6972,7.6741,0;6.75,8.0104,0;0,3.0104,0;1.634,14.1368,0;5,8.0104,0;-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;2.5,8.8764,0;0,8.0104,0;-.866,5.5104,0;-1.8391,16.142,0;-5,8.0104,0;-5.866,5.5104,0;4,8.0104,0;1.5,8.8764,0;-.866,4.5104,0;0,7.0104,0;.866,4.5104,0;4,9.7424,0;1.5,7.1444,0;-1.7321,7.0104,0;2.5,13.6368,0;-2.3391,15.276,0;-1.3391,17.0081,0;-2.7052,16.642,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;-.0959,13.6343,0;1.2042,15.8862,0;-1.3994,14.3856,0;-.0982,16.6395,0;1.1999,10.8733,0;3.8002,10.8733,0;1.1988,12.3778,0;3.8012,12.3778,0;8.7875,9.3072,0;8.3738,9.7982,0;7.5981,10.0816,0;6.9648,9.9696,0;8.7172,7.8894,0;8.9351,8.4945,0;6.3294,9.434,0;6.1092,8.8309,0;7.4498,7.2396,0;8.0815,7.3542,0;6.6651,7.5177,0;-.5,3.0104,0;.5,3.0104,0;1.884,14.5698,0;1.384,13.7038,0;5,8.5104,0;5,7.5104,0;-2,8.5104,0;-2,7.5104,0;-2.866,5.0104,0;-2.866,6.0104,0;-3,8.5104,0;-3,7.5104,0;-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;2.5,8.3764,0;0,8.5104,0;-.366,5.5104,0;-5,7.5104,0;-5,8.5104,0;-5.866,6.0104,0;-5.866,5.0104,0;3.75,7.5774,0;1.25,9.3094,0;-1.299,4.2604,0;.433,6.7604,0;-5.5,8.0104,0;-6.366,5.5104,0;

Duplicates CHEMBL5188553_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188500-0005188749/CHEMBL5188553_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188500-0005188749/CHEMBL5188553_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188500-0005188749/CHEMBL5188553_p7.sdf

Formula	C₄₃H₅₉F₃N₆O₅
MW	796.98
InChIKey	NHGBQNBEQVALRB-HMXHUVFHNA-P
Entry_Date	2023-09-01
Net_Charge	2
Number_Atoms	116
Number_Heavy_Atoms	57
Number_Rings	4
Number_Bonds	119
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	6.69
logP	5.7385
PSA	180.91
MR	215.453
ABS	0.17
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-46.60513
PM7_Total_Energy_ev	-10057.72445
PM7_Electronic_Energy_ev	-119849.96176
PM7_Dipole_Debye	26.3546
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-13.117
PM7_LUMO_Energy_ev	-4.838
PM7_COSMO_Area_square_ang	743.9
PM7_COSMO_Volue_cubic_ang	1009.48
PM7_Electron_Affinity_ev	4.838
PM7_Ionization_Energy_ev	13.117
PM7_Energy_Gap_ev	8.279
PM7_Global_Hardness_ev	4.1395
PM7_Global_Softness_ev	0.24157506945283247
PM7_Chemical_Potential_ev	-8.9775
PM7_Electronigativity_ev	8.9775
PM7_Back_Donation_Energy_ev	-1.034875
PM7_Electrophilicity_ev	9.734932509964972
OPENEYE_Name	[(5~{S})-6-[[(1~{S})-5-azaniumyl-1-[[(1~{S})-2-(cyclohexylmethylamino)-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)NCC4CCCCC4)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)NCC1CCCCC1)NC(=O)[C@@H](NC(=O)Cc1ccccc1)CCCC[NH3+]
InChI	1/C43H57F3N6O5/c44-43(45,46)34-21-17-32(18-22-34)29-57-35-23-19-33(20-24-35)39(42(56)49-28-31-13-5-2-6-14-31)52-41(55)37(16-8-10-26-48)51-40(54)36(15-7-9-25-47)50-38(53)27-30-11-3-1-4-12-30/h1,3-4,11-12,17-24,31,36-37,39H,2,5-10,13-16,25-29,47-48H2,(H,49,56)(H,50,53)(H,51,54)(H,52,55)/p+2/fC43H59F3N6O5/h47-52H/q+2
InChI_3D	1S/C43H57F3N6O5/c44-43(45,46)34-21-17-32(18-22-34)29-57-35-23-19-33(20-24-35)39(42(56)49-28-31-13-5-2-6-14-31)52-41(55)37(16-8-10-26-48)51-40(54)36(15-7-9-25-47)50-38(53)27-30-11-3-1-4-12-30/h1,3-4,11-12,17-24,31,36-37,39H,2,5-10,13-16,25-29,47-48H2,(H,49,56)(H,50,53)(H,51,54)(H,52,55)/p+2/t36-,37-,39-/m0/s1
AuxInfo	1/1/N:1,23,2,3,24,25,33,32,35,34,4,5,26,27,37,36,6,7,10,11,8,9,12,13,39,38,29,31,30,14,28,15,16,17,18,42,41,19,40,22,21,20,43,55,56,57,45,44,46,48,49,47,50,53,52,51,54/E:(3,4)(5,6)(11,12)(13,14)(17,18)(19,20)(21,22)(23,24)(44,45,46)/F:m/E:m/rA:116cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCN+N+NNNNOOOOOFFFHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;;d6;s7;;;d10;s11;d4s5;s6d7;s10d11;s8d9;s12d13;;;;;;s23;s23;s24;s25;s26s27;s14s19;s15;s28;;;s32;s33;s32;s33;s34;s35;s16s20;s21s36;s22s37;s17;s38;s39;s20s31;s21s40;s19s42;s22s41;d19;d20;d21;d22;s18s30;s43;s43;s43;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s23;s23;s24;s24;s25;s25;s26;s26;s27;s27;s28;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;-.0966,14.1343,0;.7709,15.6369,0;-.9672,14.6369,0;-.0997,16.1395,0;1.6325,11.1239,0;3.3675,11.1239,0;1.6325,12.1291,0;3.3675,12.1291,0;0,2.0104,0;.768,14.6368,0;2.5,10.6264,0;-.9731,15.642,0;2.5,12.6368,0;0,4.0104,0;3.5,8.8764,0;1,8.0104,0;-.866,6.5104,0;8.2875,9.3057,0;7.3481,9.6486,0;8.466,8.3217,0;6.5794,9.001,0;7.6972,7.6741,0;6.75,8.0104,0;0,3.0104,0;1.634,14.1368,0;5,8.0104,0;-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;2.5,8.8764,0;0,8.0104,0;-.866,5.5104,0;-1.8391,16.142,0;-5,8.0104,0;-5.866,5.5104,0;4,8.0104,0;1.5,8.8764,0;-.866,4.5104,0;0,7.0104,0;.866,4.5104,0;4,9.7424,0;1.5,7.1444,0;-1.7321,7.0104,0;2.5,13.6368,0;-2.3391,15.276,0;-1.3391,17.0081,0;-2.7052,16.642,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;-.0959,13.6343,0;1.2042,15.8862,0;-1.3994,14.3856,0;-.0982,16.6395,0;1.1999,10.8733,0;3.8002,10.8733,0;1.1988,12.3778,0;3.8012,12.3778,0;8.7875,9.3072,0;8.3738,9.7982,0;7.5981,10.0816,0;6.9648,9.9696,0;8.7172,7.8894,0;8.9351,8.4945,0;6.3294,9.434,0;6.1092,8.8309,0;7.4498,7.2396,0;8.0815,7.3542,0;6.6651,7.5177,0;-.5,3.0104,0;.5,3.0104,0;1.884,14.5698,0;1.384,13.7038,0;5,8.5104,0;5,7.5104,0;-2,8.5104,0;-2,7.5104,0;-2.866,5.0104,0;-2.866,6.0104,0;-3,8.5104,0;-3,7.5104,0;-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;2.5,8.3764,0;0,8.5104,0;-.366,5.5104,0;-5,7.5104,0;-5,8.5104,0;-5.866,6.0104,0;-5.866,5.0104,0;3.75,7.5774,0;1.25,9.3094,0;-1.299,4.2604,0;.433,6.7604,0;-5.5,8.0104,0;-6.366,5.5104,0;
Duplicates	CHEMBL5188553_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188500-0005188749/CHEMBL5188553_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188500-0005188749/CHEMBL5188553_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188500-0005188749/CHEMBL5188553_p7.sdf