CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5186282_p7 (2528121)

Formula C₄₀H₄₉F₃N₆O₅S

MW 782.92

InChIKey WXBHEQFSAVRFHE-UAPBHBJDNA-P

Entry_Date 2023-09-01

Net_Charge 2

Number_Atoms 104

Number_Heavy_Atoms 55

Number_Rings 4

Number_Bonds 107

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 5.68

logP 5.491

PSA 209.15

MR 206.504

ABS 0.17

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 21.70365

PM7_Total_Energy_ev -9729.30091

PM7_Electronic_Energy_ev -110320.82945

PM7_Dipole_Debye 19.29463

PM7_Point_Group C1

PM7_HOMO_Energy_ev -12.223

PM7_LUMO_Energy_ev -4.896

PM7_COSMO_Area_square_ang 712.37

PM7_COSMO_Volue_cubic_ang 971.04

PM7_Electron_Affinity_ev 4.896

PM7_Ionization_Energy_ev 12.223

PM7_Energy_Gap_ev 7.327

PM7_Global_Hardness_ev 3.6635

PM7_Global_Softness_ev 0.2729630135116692

PM7_Chemical_Potential_ev -8.5595

PM7_Electronigativity_ev 8.5595

PM7_Back_Donation_Energy_ev -0.915875

PM7_Electrophilicity_ev 9.999323085846868

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

SMILES c1ccc(cc1)C(C(=O)NCc2ccc(cc2)OCc3ccc(cc3)C(F)(F)F)NC(=O)C(CCCC[NH3+])NC(=O)C(CCCC[NH3+])NC(=O)c4cccs4

Canonical_SMILES [NH3+]CCCC[C@@H](C(=O)N[C@@H](c1ccccc1)C(=O)NCc1ccc(cc1)OCc1ccc(cc1)C(F)(F)F)NC(=O)[C@@H](NC(=O)c1cccs1)CCCC[NH3+]

InChI 1/C40H47F3N6O5S/c41-40(42,43)30-18-14-28(15-19-30)26-54-31-20-16-27(17-21-31)25-46-39(53)35(29-9-2-1-3-10-29)49-37(51)33(12-5-7-23-45)47-36(50)32(11-4-6-22-44)48-38(52)34-13-8-24-55-34/h1-3,8-10,13-21,24,32-33,35H,4-7,11-12,22-23,25-26,44-45H2,(H,46,53)(H,47,50)(H,48,52)(H,49,51)/p+2/fC40H49F3N6O5S/h44-49H/q+2

InChI_3D 1S/C40H47F3N6O5S/c41-40(42,43)30-18-14-28(15-19-30)26-54-31-20-16-27(17-21-31)25-46-39(53)35(29-9-2-1-3-10-29)49-37(51)33(12-5-7-23-45)47-36(50)32(11-4-6-22-44)48-38(52)34-13-8-24-55-34/h1-3,8-10,13-21,24,32-33,35H,4-7,11-12,22-23,25-26,44-45H2,(H,46,53)(H,47,50)(H,48,52)(H,49,51)/p+2/t32-,33-,35-/m0/s1

AuxInfo 1/1/N:1,2,3,30,29,32,31,4,5,6,34,33,15,7,8,11,12,9,10,13,14,36,35,16,27,28,17,18,19,20,21,39,38,22,37,26,25,23,24,40,52,53,54,42,41,44,46,43,45,50,49,47,48,51,55/E:(2,3)(9,10)(14,15)(16,17)(18,19)(20,21)(41,42,43)/F:m/E:m/rA:104cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCN+N+NNNNOOOOOFFFSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;s2;d3;;;d7;s8;;;d11;s12;s4;d4;s11d12;s7d8;d5s6;s9d10;s13d14;d15;s22;;;;s17;s18;;;s29;s30;s29;s30;s31;s32;s19s24;s25s33;s26s34;s20;s35;s36;s23s39;s24s27;s25s37;s26s38;d23;d24;d25;d26;s21s28;s40;s40;s40;s16s22;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s27;s27;s28;s28;s29;s29;s30;s30;s31;s31;s32;s32;s33;s33;s34;s34;s35;s35;s36;s36;s37;s38;s39;s41;s41;s42;s42;s43;s44;s45;s46;s41;s42;/rC:9.34,.5055,0;8.3615,.7119,0;10.0124,1.2457,0;;8.0522,1.6683,0;9.7031,2.2022,0;14.4748,7.1636,0;15.7626,6.0008,0;15.1485,7.9096,0;16.4362,6.7469,0;11.1692,6.1027,0;10.8061,4.4062,0;12.1522,5.8924,0;11.7891,4.1958,0;1.0015,0,0;-.3065,.9518,0;10.5012,5.3586,0;14.7853,6.213,0;8.7215,2.4183,0;16.1326,7.7051,0;12.4671,4.9378,0;1.3133,.9518,0;2.2648,1.2595,0;7.8753,5.0349,0;6.4893,4.4459,0;4.377,2.8527,0;9.5233,5.5679,0;14.1151,5.4707,0;4.9225,6.0412,0;2.8102,4.448,0;4.6148,6.9927,0;2.5025,5.3995,0;5.2301,5.0897,0;3.1179,3.4965,0;4.3071,7.9442,0;2.1948,6.351,0;8.183,4.0834,0;5.5378,4.1382,0;3.4256,2.545,0;16.8028,8.4473,0;3.9994,8.8957,0;1.8871,7.3025,0;2.4741,2.2373,0;8.5455,5.7771,0;7.2315,3.7758,0;4.5863,3.8306,0;3.007,.5893,0;6.8975,5.2442,0;6.6986,5.4238,0;5.1193,2.1825,0;13.4449,4.7285,0;16.0606,9.1175,0;17.545,7.7771,0;17.4729,9.1895,0;.5008,1.5426,0;9.4939,.0297,0;8.027,.3403,0;10.5011,1.1404,0;-.2944,-.4041,0;7.563,1.7715,0;10.0393,2.5723,0;13.9857,7.2675,0;15.9157,5.5249,0;14.9932,8.3849,0;16.9248,6.6408,0;11.0147,6.5783,0;10.4705,4.0355,0;12.4862,6.2645,0;11.9415,3.7196,0;1.2949,-.4049,0;-.7821,1.1061,0;9.4187,5.0789,0;9.628,6.0568,0;14.4862,5.1357,0;13.744,5.8058,0;5.3982,6.1951,0;4.4467,5.8874,0;3.2859,4.6018,0;2.3344,4.2942,0;5.0905,7.1466,0;4.139,6.8389,0;2.9783,5.5533,0;2.0268,5.2456,0;5.7059,5.2436,0;4.7544,4.9359,0;2.6421,3.3427,0;3.5936,3.6504,0;4.7828,8.098,0;3.8313,7.7904,0;2.6706,6.5048,0;1.7191,6.1971,0;8.6587,4.2373,0;5.6917,3.6625,0;3.5794,2.0693,0;4.4751,9.0495,0;3.5237,8.7418,0;2.3629,7.4563,0;1.4114,7.1486,0;2.103,2.5724,0;8.3917,6.2529,0;7.1269,3.2868,0;4.2152,4.1656,0;3.8456,9.3714,0;1.7333,7.7782,0;

Duplicates CHEMBL5186282_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186250-0005186499/CHEMBL5186282_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186250-0005186499/CHEMBL5186282_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186250-0005186499/CHEMBL5186282_p7.sdf

Formula	C₄₀H₄₉F₃N₆O₅S
MW	782.92
InChIKey	WXBHEQFSAVRFHE-UAPBHBJDNA-P
Entry_Date	2023-09-01
Net_Charge	2
Number_Atoms	104
Number_Heavy_Atoms	55
Number_Rings	4
Number_Bonds	107
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	5.68
logP	5.491
PSA	209.15
MR	206.504
ABS	0.17
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	21.70365
PM7_Total_Energy_ev	-9729.30091
PM7_Electronic_Energy_ev	-110320.82945
PM7_Dipole_Debye	19.29463
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-12.223
PM7_LUMO_Energy_ev	-4.896
PM7_COSMO_Area_square_ang	712.37
PM7_COSMO_Volue_cubic_ang	971.04
PM7_Electron_Affinity_ev	4.896
PM7_Ionization_Energy_ev	12.223
PM7_Energy_Gap_ev	7.327
PM7_Global_Hardness_ev	3.6635
PM7_Global_Softness_ev	0.2729630135116692
PM7_Chemical_Potential_ev	-8.5595
PM7_Electronigativity_ev	8.5595
PM7_Back_Donation_Energy_ev	-0.915875
PM7_Electrophilicity_ev	9.999323085846868
OPENEYE_Name	[(5~{S})-6-[[(1~{S})-5-azaniumyl-1-[[(1~{S})-2-oxo-1-phenyl-2-[[4-[[4-(trifluoromethyl)phenyl]methoxy]phenyl]methylamino]ethyl]carbamoyl]pentyl]amino]-6-oxo-5-(thiophene-2-carbonylamino)hexyl]ammonium
SMILES	c1ccc(cc1)C(C(=O)NCc2ccc(cc2)OCc3ccc(cc3)C(F)(F)F)NC(=O)C(CCCC[NH3+])NC(=O)C(CCCC[NH3+])NC(=O)c4cccs4
Canonical_SMILES	[NH3+]CCCC[C@@H](C(=O)N[C@@H](c1ccccc1)C(=O)NCc1ccc(cc1)OCc1ccc(cc1)C(F)(F)F)NC(=O)[C@@H](NC(=O)c1cccs1)CCCC[NH3+]
InChI	1/C40H47F3N6O5S/c41-40(42,43)30-18-14-28(15-19-30)26-54-31-20-16-27(17-21-31)25-46-39(53)35(29-9-2-1-3-10-29)49-37(51)33(12-5-7-23-45)47-36(50)32(11-4-6-22-44)48-38(52)34-13-8-24-55-34/h1-3,8-10,13-21,24,32-33,35H,4-7,11-12,22-23,25-26,44-45H2,(H,46,53)(H,47,50)(H,48,52)(H,49,51)/p+2/fC40H49F3N6O5S/h44-49H/q+2
InChI_3D	1S/C40H47F3N6O5S/c41-40(42,43)30-18-14-28(15-19-30)26-54-31-20-16-27(17-21-31)25-46-39(53)35(29-9-2-1-3-10-29)49-37(51)33(12-5-7-23-45)47-36(50)32(11-4-6-22-44)48-38(52)34-13-8-24-55-34/h1-3,8-10,13-21,24,32-33,35H,4-7,11-12,22-23,25-26,44-45H2,(H,46,53)(H,47,50)(H,48,52)(H,49,51)/p+2/t32-,33-,35-/m0/s1
AuxInfo	1/1/N:1,2,3,30,29,32,31,4,5,6,34,33,15,7,8,11,12,9,10,13,14,36,35,16,27,28,17,18,19,20,21,39,38,22,37,26,25,23,24,40,52,53,54,42,41,44,46,43,45,50,49,47,48,51,55/E:(2,3)(9,10)(14,15)(16,17)(18,19)(20,21)(41,42,43)/F:m/E:m/rA:104cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCN+N+NNNNOOOOOFFFSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;s2;d3;;;d7;s8;;;d11;s12;s4;d4;s11d12;s7d8;d5s6;s9d10;s13d14;d15;s22;;;;s17;s18;;;s29;s30;s29;s30;s31;s32;s19s24;s25s33;s26s34;s20;s35;s36;s23s39;s24s27;s25s37;s26s38;d23;d24;d25;d26;s21s28;s40;s40;s40;s16s22;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s27;s27;s28;s28;s29;s29;s30;s30;s31;s31;s32;s32;s33;s33;s34;s34;s35;s35;s36;s36;s37;s38;s39;s41;s41;s42;s42;s43;s44;s45;s46;s41;s42;/rC:9.34,.5055,0;8.3615,.7119,0;10.0124,1.2457,0;;8.0522,1.6683,0;9.7031,2.2022,0;14.4748,7.1636,0;15.7626,6.0008,0;15.1485,7.9096,0;16.4362,6.7469,0;11.1692,6.1027,0;10.8061,4.4062,0;12.1522,5.8924,0;11.7891,4.1958,0;1.0015,0,0;-.3065,.9518,0;10.5012,5.3586,0;14.7853,6.213,0;8.7215,2.4183,0;16.1326,7.7051,0;12.4671,4.9378,0;1.3133,.9518,0;2.2648,1.2595,0;7.8753,5.0349,0;6.4893,4.4459,0;4.377,2.8527,0;9.5233,5.5679,0;14.1151,5.4707,0;4.9225,6.0412,0;2.8102,4.448,0;4.6148,6.9927,0;2.5025,5.3995,0;5.2301,5.0897,0;3.1179,3.4965,0;4.3071,7.9442,0;2.1948,6.351,0;8.183,4.0834,0;5.5378,4.1382,0;3.4256,2.545,0;16.8028,8.4473,0;3.9994,8.8957,0;1.8871,7.3025,0;2.4741,2.2373,0;8.5455,5.7771,0;7.2315,3.7758,0;4.5863,3.8306,0;3.007,.5893,0;6.8975,5.2442,0;6.6986,5.4238,0;5.1193,2.1825,0;13.4449,4.7285,0;16.0606,9.1175,0;17.545,7.7771,0;17.4729,9.1895,0;.5008,1.5426,0;9.4939,.0297,0;8.027,.3403,0;10.5011,1.1404,0;-.2944,-.4041,0;7.563,1.7715,0;10.0393,2.5723,0;13.9857,7.2675,0;15.9157,5.5249,0;14.9932,8.3849,0;16.9248,6.6408,0;11.0147,6.5783,0;10.4705,4.0355,0;12.4862,6.2645,0;11.9415,3.7196,0;1.2949,-.4049,0;-.7821,1.1061,0;9.4187,5.0789,0;9.628,6.0568,0;14.4862,5.1357,0;13.744,5.8058,0;5.3982,6.1951,0;4.4467,5.8874,0;3.2859,4.6018,0;2.3344,4.2942,0;5.0905,7.1466,0;4.139,6.8389,0;2.9783,5.5533,0;2.0268,5.2456,0;5.7059,5.2436,0;4.7544,4.9359,0;2.6421,3.3427,0;3.5936,3.6504,0;4.7828,8.098,0;3.8313,7.7904,0;2.6706,6.5048,0;1.7191,6.1971,0;8.6587,4.2373,0;5.6917,3.6625,0;3.5794,2.0693,0;4.4751,9.0495,0;3.5237,8.7418,0;2.3629,7.4563,0;1.4114,7.1486,0;2.103,2.5724,0;8.3917,6.2529,0;7.1269,3.2868,0;4.2152,4.1656,0;3.8456,9.3714,0;1.7333,7.7782,0;
Duplicates	CHEMBL5186282_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186250-0005186499/CHEMBL5186282_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186250-0005186499/CHEMBL5186282_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186250-0005186499/CHEMBL5186282_p7.sdf