CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5189897_s0_p7 (2532038)

Formula C₄₀H₄₉F₃N₈O₅S

MW 810.94

InChIKey PGRDTRLDRCEMCB-OZCBJBPDNA-P

Entry_Date 2023-09-01

Net_Charge 2

Number_Atoms 106

Number_Heavy_Atoms 57

Number_Rings 4

Number_Bonds 109

Rotat_Bonds 26

Unbranched_Chain 5

Chiral_Centers 3

ONatoms 13

HB_Donor 7

HB_Acceptor 4

OpenEye_HB_Donors 12

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 8

Lipinski_HB_Acceptors 13

Lipinski_Violations 3

XLogP3 0

XLogP 4.09

logP 6.7472

PSA 245.58

MR 212.601

ABS 0.17

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 19.67475

PM7_Total_Energy_ev -10102.52974

PM7_Electronic_Energy_ev -112241.72432

PM7_Dipole_Debye 52.56228

PM7_Point_Group C1

PM7_HOMO_Energy_ev -12.575

PM7_LUMO_Energy_ev -5.469

PM7_COSMO_Area_square_ang 758.6

PM7_COSMO_Volue_cubic_ang 956.74

PM7_Electron_Affinity_ev 5.469

PM7_Ionization_Energy_ev 12.575

PM7_Energy_Gap_ev 7.106

PM7_Global_Hardness_ev 3.553

PM7_Global_Softness_ev 0.28145229383619474

PM7_Chemical_Potential_ev -9.022

PM7_Electronigativity_ev 9.022

PM7_Back_Donation_Energy_ev -0.88825

PM7_Electrophilicity_ev 11.454613566000562

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

SMILES c1ccc(cc1)CNC(=O)C(c2ccc(cc2)OCc3ccc(cc3)C(F)(F)F)NC(=O)C(CCCC[NH3+])NC(=O)C(CCCNC(=[NH2+])N)NC(=O)c4cccs4

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)c1cccs1)CCCNC(=[NH2])N

InChI 1/C40H47F3N8O5S/c41-40(42,43)29-17-13-27(14-18-29)25-56-30-19-15-28(16-20-30)34(38(55)48-24-26-8-2-1-3-9-26)51-36(53)31(10-4-5-21-44)49-35(52)32(11-6-22-47-39(45)46)50-37(54)33-12-7-23-57-33/h1-3,7-9,12-20,23,31-32,34H,4-6,10-11,21-22,24-25,44H2,(H,48,55)(H,49,52)(H,50,54)(H,51,53)(H4,45,46,47)/p+2/fC40H49F3N8O5S/h44,47-51H,45-46H2/q+2

InChI_3D 1S/C40H48F3N8O5S/c41-40(42,43)29-17-13-27(14-18-29)25-56-30-19-15-28(16-20-30)34(38(55)48-24-26-8-2-1-3-9-26)51-36(53)31(10-4-5-21-44)49-35(52)32(11-6-22-47-39(45)46)50-37(54)33-12-7-23-57-33/h1-3,7-9,12-20,23,31-32,34,47H,4-6,10-11,21-22,24-25,44-46H2,(H,48,55)(H,49,52)(H,50,54)(H,51,53)/p+1/t31-,32-,34-/m0/s1

AuxInfo 1/1/N:1,2,3,30,31,32,4,5,6,33,34,15,7,8,11,12,9,10,13,14,35,36,16,28,29,17,18,19,20,21,38,39,22,37,26,25,23,24,27,40,54,55,56,43,41,42,48,45,47,44,46,52,51,49,50,53,57/E:(2,3)(8,9)(13,14)(15,16)(17,18)(19,20)(41,42,43)(45,46)/F:m/E:m/rA:106cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCN+NN+NNNNNOOOOOFFFSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;s2;d3;;;d7;s8;;;d11;s12;s4;d4;d5s6;s7d8;s11d12;s9d10;s13d14;d15;s22;;;;;s17;s18;;s30;;s30;s32;s31;s32;s19s24;s25s33;s26s34;s20;d27;s27;s35;s23s39;s24s28;s25s37;s26s38;s27s36;d23;d24;d25;d26;s21s29;s40;s40;s40;s16s22;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s28;s28;s29;s29;s30;s30;s31;s31;s32;s32;s33;s33;s34;s34;s35;s35;s36;s36;s37;s38;s39;s41;s42;s42;s43;s43;s44;s45;s46;s47;s48;s41;s43;/rC:1.0328,11.5865,0;1.7769,10.9185,0;.0803,11.2816,0;;1.5666,9.9356,0;-.13,10.2987,0;6.091,11.3909,0;7.7876,11.0278,0;6.3014,12.3738,0;7.998,12.0107,0;3.7587,8.8194,0;4.2925,7.1686,0;4.7151,9.1287,0;5.249,7.4779,0;1.0015,0,0;-.3065,.9518,0;.612,9.6207,0;6.8352,10.7229,0;3.5522,7.8409,0;7.2559,12.6888,0;5.4651,8.4595,0;1.3133,.9518,0;2.2648,1.2595,0;.9357,6.9948,0;1.5247,5.6088,0;3.1179,3.4965,0;7.9737,3.1056,0;.4027,8.6428,0;6.6259,9.745,0;-.0706,4.0419,0;-1.0221,3.7342,0;5.3285,3.1604,0;.8808,4.3496,0;4.377,2.8527,0;-1.9736,3.4265,0;6.28,3.4681,0;1.8871,7.3025,0;1.8323,4.6573,0;3.4256,2.545,0;7.4652,13.6666,0;8.9252,3.4133,0;7.7644,2.1277,0;-2.9251,3.1189,0;2.4741,2.2373,0;.1934,7.665,0;2.1948,6.351,0;2.14,3.7058,0;7.2315,3.7758,0;3.007,.5893,0;.7264,6.0169,0;.5468,5.8181,0;3.788,4.2387,0;6.4166,8.7672,0;6.4873,13.8759,0;8.4431,13.4573,0;7.6745,14.6445,0;.5008,1.5426,0;1.1374,12.0755,0;2.2524,11.073,0;-.2903,11.6172,0;-.2944,-.4041,0;1.9386,9.6016,0;-.6062,10.1462,0;5.6155,11.2364,0;8.1582,10.6922,0;5.9293,12.7078,0;8.4741,12.1632,0;3.3871,9.1539,0;4.1872,6.6798,0;4.8183,9.6179,0;5.6191,7.1417,0;1.2949,-.4049,0;-.7821,1.1061,0;.8917,8.5382,0;-.0862,8.7475,0;7.1148,9.6404,0;6.137,9.8497,0;-.2245,4.5177,0;.0832,3.5662,0;-1.176,4.21,0;-.8683,3.2585,0;5.4824,2.6846,0;5.1747,3.6361,0;.727,4.8253,0;1.0347,3.8739,0;4.5309,2.377,0;4.2232,3.3285,0;-2.1275,3.9023,0;-1.8198,2.9508,0;6.4339,2.9923,0;6.1262,3.9438,0;1.7333,7.7782,0;2.3081,4.8111,0;3.5794,2.0693,0;9.0299,3.9022,0;8.1355,1.7926,0;7.2887,1.9739,0;-3.0789,3.5946,0;-2.7713,2.6431,0;2.103,2.5724,0;-.2823,7.5111,0;2.6838,6.2463,0;1.8049,3.3347,0;7.3362,4.2647,0;9.2963,3.0782,0;-3.4009,2.965,0;

Duplicates CHEMBL5189897_s0_p7;CHEMBL5198196_s0_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189750-0005189999/CHEMBL5189897_s0_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189750-0005189999/CHEMBL5189897_s0_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189750-0005189999/CHEMBL5189897_s0_p7.sdf

Formula	C₄₀H₄₉F₃N₈O₅S
MW	810.94
InChIKey	PGRDTRLDRCEMCB-OZCBJBPDNA-P
Entry_Date	2023-09-01
Net_Charge	2
Number_Atoms	106
Number_Heavy_Atoms	57
Number_Rings	4
Number_Bonds	109
Rotat_Bonds	26
Unbranched_Chain	5
Chiral_Centers	3
ONatoms	13
HB_Donor	7
HB_Acceptor	4
OpenEye_HB_Donors	12
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	8
Lipinski_HB_Acceptors	13
Lipinski_Violations	3
XLogP3	0
XLogP	4.09
logP	6.7472
PSA	245.58
MR	212.601
ABS	0.17
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	19.67475
PM7_Total_Energy_ev	-10102.52974
PM7_Electronic_Energy_ev	-112241.72432
PM7_Dipole_Debye	52.56228
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-12.575
PM7_LUMO_Energy_ev	-5.469
PM7_COSMO_Area_square_ang	758.6
PM7_COSMO_Volue_cubic_ang	956.74
PM7_Electron_Affinity_ev	5.469
PM7_Ionization_Energy_ev	12.575
PM7_Energy_Gap_ev	7.106
PM7_Global_Hardness_ev	3.553
PM7_Global_Softness_ev	0.28145229383619474
PM7_Chemical_Potential_ev	-9.022
PM7_Electronigativity_ev	9.022
PM7_Back_Donation_Energy_ev	-0.88825
PM7_Electrophilicity_ev	11.454613566000562
OPENEYE_Name	[amino-[[(4~{S})-5-[[(1~{S})-5-azaniumyl-1-[[(1~{S})-2-(benzylamino)-2-oxo-1-[4-[[4-(trifluoromethyl)phenyl]methoxy]phenyl]ethyl]carbamoyl]pentyl]amino]-5-oxo-4-(thiophene-2-carbonylamino)pentyl]amino]methylene]ammonium
SMILES	c1ccc(cc1)CNC(=O)C(c2ccc(cc2)OCc3ccc(cc3)C(F)(F)F)NC(=O)C(CCCC[NH3+])NC(=O)C(CCCNC(=[NH2+])N)NC(=O)c4cccs4
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)c1cccs1)CCCNC(=[NH2])N
InChI	1/C40H47F3N8O5S/c41-40(42,43)29-17-13-27(14-18-29)25-56-30-19-15-28(16-20-30)34(38(55)48-24-26-8-2-1-3-9-26)51-36(53)31(10-4-5-21-44)49-35(52)32(11-6-22-47-39(45)46)50-37(54)33-12-7-23-57-33/h1-3,7-9,12-20,23,31-32,34H,4-6,10-11,21-22,24-25,44H2,(H,48,55)(H,49,52)(H,50,54)(H,51,53)(H4,45,46,47)/p+2/fC40H49F3N8O5S/h44,47-51H,45-46H2/q+2
InChI_3D	1S/C40H48F3N8O5S/c41-40(42,43)29-17-13-27(14-18-29)25-56-30-19-15-28(16-20-30)34(38(55)48-24-26-8-2-1-3-9-26)51-36(53)31(10-4-5-21-44)49-35(52)32(11-6-22-47-39(45)46)50-37(54)33-12-7-23-57-33/h1-3,7-9,12-20,23,31-32,34,47H,4-6,10-11,21-22,24-25,44-46H2,(H,48,55)(H,49,52)(H,50,54)(H,51,53)/p+1/t31-,32-,34-/m0/s1
AuxInfo	1/1/N:1,2,3,30,31,32,4,5,6,33,34,15,7,8,11,12,9,10,13,14,35,36,16,28,29,17,18,19,20,21,38,39,22,37,26,25,23,24,27,40,54,55,56,43,41,42,48,45,47,44,46,52,51,49,50,53,57/E:(2,3)(8,9)(13,14)(15,16)(17,18)(19,20)(41,42,43)(45,46)/F:m/E:m/rA:106cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCN+NN+NNNNNOOOOOFFFSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;s2;d3;;;d7;s8;;;d11;s12;s4;d4;d5s6;s7d8;s11d12;s9d10;s13d14;d15;s22;;;;;s17;s18;;s30;;s30;s32;s31;s32;s19s24;s25s33;s26s34;s20;d27;s27;s35;s23s39;s24s28;s25s37;s26s38;s27s36;d23;d24;d25;d26;s21s29;s40;s40;s40;s16s22;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s28;s28;s29;s29;s30;s30;s31;s31;s32;s32;s33;s33;s34;s34;s35;s35;s36;s36;s37;s38;s39;s41;s42;s42;s43;s43;s44;s45;s46;s47;s48;s41;s43;/rC:1.0328,11.5865,0;1.7769,10.9185,0;.0803,11.2816,0;;1.5666,9.9356,0;-.13,10.2987,0;6.091,11.3909,0;7.7876,11.0278,0;6.3014,12.3738,0;7.998,12.0107,0;3.7587,8.8194,0;4.2925,7.1686,0;4.7151,9.1287,0;5.249,7.4779,0;1.0015,0,0;-.3065,.9518,0;.612,9.6207,0;6.8352,10.7229,0;3.5522,7.8409,0;7.2559,12.6888,0;5.4651,8.4595,0;1.3133,.9518,0;2.2648,1.2595,0;.9357,6.9948,0;1.5247,5.6088,0;3.1179,3.4965,0;7.9737,3.1056,0;.4027,8.6428,0;6.6259,9.745,0;-.0706,4.0419,0;-1.0221,3.7342,0;5.3285,3.1604,0;.8808,4.3496,0;4.377,2.8527,0;-1.9736,3.4265,0;6.28,3.4681,0;1.8871,7.3025,0;1.8323,4.6573,0;3.4256,2.545,0;7.4652,13.6666,0;8.9252,3.4133,0;7.7644,2.1277,0;-2.9251,3.1189,0;2.4741,2.2373,0;.1934,7.665,0;2.1948,6.351,0;2.14,3.7058,0;7.2315,3.7758,0;3.007,.5893,0;.7264,6.0169,0;.5468,5.8181,0;3.788,4.2387,0;6.4166,8.7672,0;6.4873,13.8759,0;8.4431,13.4573,0;7.6745,14.6445,0;.5008,1.5426,0;1.1374,12.0755,0;2.2524,11.073,0;-.2903,11.6172,0;-.2944,-.4041,0;1.9386,9.6016,0;-.6062,10.1462,0;5.6155,11.2364,0;8.1582,10.6922,0;5.9293,12.7078,0;8.4741,12.1632,0;3.3871,9.1539,0;4.1872,6.6798,0;4.8183,9.6179,0;5.6191,7.1417,0;1.2949,-.4049,0;-.7821,1.1061,0;.8917,8.5382,0;-.0862,8.7475,0;7.1148,9.6404,0;6.137,9.8497,0;-.2245,4.5177,0;.0832,3.5662,0;-1.176,4.21,0;-.8683,3.2585,0;5.4824,2.6846,0;5.1747,3.6361,0;.727,4.8253,0;1.0347,3.8739,0;4.5309,2.377,0;4.2232,3.3285,0;-2.1275,3.9023,0;-1.8198,2.9508,0;6.4339,2.9923,0;6.1262,3.9438,0;1.7333,7.7782,0;2.3081,4.8111,0;3.5794,2.0693,0;9.0299,3.9022,0;8.1355,1.7926,0;7.2887,1.9739,0;-3.0789,3.5946,0;-2.7713,2.6431,0;2.103,2.5724,0;-.2823,7.5111,0;2.6838,6.2463,0;1.8049,3.3347,0;7.3362,4.2647,0;9.2963,3.0782,0;-3.4009,2.965,0;
Duplicates	CHEMBL5189897_s0_p7;CHEMBL5198196_s0_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189750-0005189999/CHEMBL5189897_s0_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189750-0005189999/CHEMBL5189897_s0_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189750-0005189999/CHEMBL5189897_s0_p7.sdf