CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5193706_p7 (2536234)

Formula C₄₄H₅₅F₃N₆O₆

MW 820.95

InChIKey XUQFNGXKCKDREA-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 -45.17524

PM7_Total_Energy_ev -10420.86687

PM7_Electronic_Energy_ev -122974.12845

PM7_Dipole_Debye 21.64382

PM7_Point_Group C1

PM7_HOMO_Energy_ev -12.703

PM7_LUMO_Energy_ev -4.807

PM7_COSMO_Area_square_ang 754.53

PM7_COSMO_Volue_cubic_ang 1026.12

PM7_Electron_Affinity_ev 4.807

PM7_Ionization_Energy_ev 12.703

PM7_Energy_Gap_ev 7.896

PM7_Global_Hardness_ev 3.948

PM7_Global_Softness_ev 0.25329280648429586

PM7_Chemical_Potential_ev -8.755

PM7_Electronigativity_ev 8.755

PM7_Back_Donation_Energy_ev -0.987

PM7_Electrophilicity_ev 9.70744997467072

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

SMILES c1ccc(cc1)CNC(=O)C(c2ccc(cc2)OCc3ccc(cc3)C(F)(F)F)NC(=O)C(CCCC[NH3+])NC(=O)C(CCCC[NH3+])NC(=O)Cc4ccc(cc4)OC

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)Cc1ccc(cc1)OC)CCCC[NH3+]

InChI 1/C44H53F3N6O6/c1-58-35-21-15-30(16-22-35)27-39(54)51-37(11-5-7-25-48)41(55)52-38(12-6-8-26-49)42(56)53-40(43(57)50-28-31-9-3-2-4-10-31)33-17-23-36(24-18-33)59-29-32-13-19-34(20-14-32)44(45,46)47/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/c1-58-35-21-15-30(16-22-35)27-39(54)51-37(11-5-7-25-48)41(55)52-38(12-6-8-26-49)42(56)53-40(43(57)50-28-31-9-3-2-4-10-31)33-17-23-36(24-18-33)59-29-32-13-19-34(20-14-32)44(45,46)47/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;s10d11;d4s5;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;6.1239,2.9138,0;7.6265,3.7813,0;6.6265,2.0432,0;8.1291,2.9107,0;-4.1325,3.245,0;-5.8675,3.245,0;3.1135,4.6429,0;3.1135,6.3779,0;-4.1325,2.2398,0;-5.8675,2.2398,0;4.1187,4.6429,0;4.1187,6.3779,0;-5,3.7425,0;0,2.0104,0;6.6264,3.7783,0;2.616,5.5104,0;7.6316,2.0373,0;-5,1.7321,0;4.6264,5.5104,0;-5,5.7425,0;.866,4.5104,0;-.634,6.3764,0;-3.134,7.2425,0;-4.134,.2321,0;-5,4.7425,0;0,3.0104,0;6.1264,4.6444,0;-1.634,8.3764,0;-4.134,9.2425,0;-1.634,9.3764,0;-4.134,10.2425,0;-1.634,7.3764,0;-4.134,8.2425,0;-1.634,10.3764,0;-4.134,11.2425,0;.866,5.5104,0;-1.634,6.3764,0;-4.134,7.2425,0;8.1316,1.1713,0;-1.634,11.3764,0;-4.134,12.2425,0;0,4.0104,0;-.134,5.5104,0;-4.134,6.2425,0;-2.634,6.3764,0;-5.866,6.2425,0;1.7321,4.0104,0;-.134,7.2425,0;-2.634,8.1085,0;-5,.7321,0;5.6264,5.5104,0;7.2656,.6713,0;8.9977,1.6713,0;8.6316,.3052,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;5.6239,2.9145,0;7.8758,4.2146,0;6.3752,1.6109,0;8.6291,2.9122,0;-3.6999,3.4956,0;-6.3002,3.4956,0;2.8629,4.2103,0;2.8629,6.8105,0;-3.6988,1.991,0;-6.3013,1.991,0;4.3674,4.2092,0;4.3674,6.8116,0;-3.884,.6651,0;-4.384,-.201,0;-3.701,-.0179,0;-4.5,4.7425,0;-5.5,4.7425,0;.5,3.0104,0;-.5,3.0104,0;6.5594,4.8944,0;5.6934,4.3944,0;-2.134,8.3764,0;-1.134,8.3764,0;-3.634,9.2425,0;-4.634,9.2425,0;-1.134,9.3764,0;-2.134,9.3764,0;-4.634,10.2425,0;-3.634,10.2425,0;-2.134,7.3764,0;-1.134,7.3764,0;-3.634,8.2425,0;-4.634,8.2425,0;-1.134,10.3764,0;-2.134,10.3764,0;-4.634,11.2425,0;-3.634,11.2425,0;.866,6.0104,0;-1.634,5.8764,0;-4.634,7.2425,0;-1.134,11.3764,0;-2.134,11.3764,0;-4.634,12.2425,0;-3.634,12.2425,0;-.433,4.2604,0;-.384,5.0774,0;-3.701,5.9925,0;-2.884,5.9434,0;-1.634,11.8764,0;-4.134,12.7425,0;

Duplicates CHEMBL5193706_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193500-0005193749/CHEMBL5193706_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193500-0005193749/CHEMBL5193706_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193500-0005193749/CHEMBL5193706_p7.sdf

Formula	C₄₄H₅₅F₃N₆O₆
MW	820.95
InChIKey	XUQFNGXKCKDREA-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	-45.17524
PM7_Total_Energy_ev	-10420.86687
PM7_Electronic_Energy_ev	-122974.12845
PM7_Dipole_Debye	21.64382
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-12.703
PM7_LUMO_Energy_ev	-4.807
PM7_COSMO_Area_square_ang	754.53
PM7_COSMO_Volue_cubic_ang	1026.12
PM7_Electron_Affinity_ev	4.807
PM7_Ionization_Energy_ev	12.703
PM7_Energy_Gap_ev	7.896
PM7_Global_Hardness_ev	3.948
PM7_Global_Softness_ev	0.25329280648429586
PM7_Chemical_Potential_ev	-8.755
PM7_Electronigativity_ev	8.755
PM7_Back_Donation_Energy_ev	-0.987
PM7_Electrophilicity_ev	9.70744997467072
OPENEYE_Name	[(5~{S})-6-[[(1~{S})-5-azaniumyl-1-[[(1~{S})-2-(benzylamino)-2-oxo-1-[4-[[4-(trifluoromethyl)phenyl]methoxy]phenyl]ethyl]carbamoyl]pentyl]amino]-5-[[2-(4-methoxyphenyl)acetyl]amino]-6-oxo-hexyl]ammonium
SMILES	c1ccc(cc1)CNC(=O)C(c2ccc(cc2)OCc3ccc(cc3)C(F)(F)F)NC(=O)C(CCCC[NH3+])NC(=O)C(CCCC[NH3+])NC(=O)Cc4ccc(cc4)OC
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)Cc1ccc(cc1)OC)CCCC[NH3+]
InChI	1/C44H53F3N6O6/c1-58-35-21-15-30(16-22-35)27-39(54)51-37(11-5-7-25-48)41(55)52-38(12-6-8-26-49)42(56)53-40(43(57)50-28-31-9-3-2-4-10-31)33-17-23-36(24-18-33)59-29-32-13-19-34(20-14-32)44(45,46)47/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/c1-58-35-21-15-30(16-22-35)27-39(54)51-37(11-5-7-25-48)41(55)52-38(12-6-8-26-49)42(56)53-40(43(57)50-28-31-9-3-2-4-10-31)33-17-23-36(24-18-33)59-29-32-13-19-34(20-14-32)44(45,46)47/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;s10d11;d4s5;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;6.1239,2.9138,0;7.6265,3.7813,0;6.6265,2.0432,0;8.1291,2.9107,0;-4.1325,3.245,0;-5.8675,3.245,0;3.1135,4.6429,0;3.1135,6.3779,0;-4.1325,2.2398,0;-5.8675,2.2398,0;4.1187,4.6429,0;4.1187,6.3779,0;-5,3.7425,0;0,2.0104,0;6.6264,3.7783,0;2.616,5.5104,0;7.6316,2.0373,0;-5,1.7321,0;4.6264,5.5104,0;-5,5.7425,0;.866,4.5104,0;-.634,6.3764,0;-3.134,7.2425,0;-4.134,.2321,0;-5,4.7425,0;0,3.0104,0;6.1264,4.6444,0;-1.634,8.3764,0;-4.134,9.2425,0;-1.634,9.3764,0;-4.134,10.2425,0;-1.634,7.3764,0;-4.134,8.2425,0;-1.634,10.3764,0;-4.134,11.2425,0;.866,5.5104,0;-1.634,6.3764,0;-4.134,7.2425,0;8.1316,1.1713,0;-1.634,11.3764,0;-4.134,12.2425,0;0,4.0104,0;-.134,5.5104,0;-4.134,6.2425,0;-2.634,6.3764,0;-5.866,6.2425,0;1.7321,4.0104,0;-.134,7.2425,0;-2.634,8.1085,0;-5,.7321,0;5.6264,5.5104,0;7.2656,.6713,0;8.9977,1.6713,0;8.6316,.3052,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;5.6239,2.9145,0;7.8758,4.2146,0;6.3752,1.6109,0;8.6291,2.9122,0;-3.6999,3.4956,0;-6.3002,3.4956,0;2.8629,4.2103,0;2.8629,6.8105,0;-3.6988,1.991,0;-6.3013,1.991,0;4.3674,4.2092,0;4.3674,6.8116,0;-3.884,.6651,0;-4.384,-.201,0;-3.701,-.0179,0;-4.5,4.7425,0;-5.5,4.7425,0;.5,3.0104,0;-.5,3.0104,0;6.5594,4.8944,0;5.6934,4.3944,0;-2.134,8.3764,0;-1.134,8.3764,0;-3.634,9.2425,0;-4.634,9.2425,0;-1.134,9.3764,0;-2.134,9.3764,0;-4.634,10.2425,0;-3.634,10.2425,0;-2.134,7.3764,0;-1.134,7.3764,0;-3.634,8.2425,0;-4.634,8.2425,0;-1.134,10.3764,0;-2.134,10.3764,0;-4.634,11.2425,0;-3.634,11.2425,0;.866,6.0104,0;-1.634,5.8764,0;-4.634,7.2425,0;-1.134,11.3764,0;-2.134,11.3764,0;-4.634,12.2425,0;-3.634,12.2425,0;-.433,4.2604,0;-.384,5.0774,0;-3.701,5.9925,0;-2.884,5.9434,0;-1.634,11.8764,0;-4.134,12.7425,0;
Duplicates	CHEMBL5193706_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193500-0005193749/CHEMBL5193706_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193500-0005193749/CHEMBL5193706_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193500-0005193749/CHEMBL5193706_p7.sdf