CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5189897_s0_p0 (2532037)

Formula C₄₀H₄₇F₃N₈O₅S

MW 808.92

InChIKey PGRDTRLDRCEMCB-RILIWVASNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 104

Number_Heavy_Atoms 57

Number_Rings 4

Number_Bonds 107

Rotat_Bonds 26

Unbranched_Chain 5

Chiral_Centers 3

ONatoms 13

HB_Donor 7

HB_Acceptor 4

OpenEye_HB_Donors 10

OpenEye_HB_Acceptors 6

Lipinski_HB_Donors 8

Lipinski_HB_Acceptors 13

Lipinski_Violations 3

XLogP3 0

XLogP 4.09

logP 7.9501

PSA 241.79

MR 210.381

ABS 0.17

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -250.01447

PM7_Total_Energy_ev -10087.96957

PM7_Electronic_Energy_ev -107247.78827

PM7_Dipole_Debye 8.50587

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.781

PM7_LUMO_Energy_ev -1.089

PM7_COSMO_Area_square_ang 805.52

PM7_COSMO_Volue_cubic_ang 969.66

PM7_Electron_Affinity_ev 1.089

PM7_Ionization_Energy_ev 8.781

PM7_Energy_Gap_ev 7.692

PM7_Global_Hardness_ev 3.846

PM7_Global_Softness_ev 0.26001040041601664

PM7_Chemical_Potential_ev -4.935

PM7_Electronigativity_ev 4.935

PM7_Back_Donation_Energy_ev -0.9615

PM7_Electrophilicity_ev 3.1661758970358815

OPENEYE_Name ~{N}-[(1~{S})-1-[[(1~{S})-5-amino-1-[[(1~{S})-2-(benzylamino)-2-oxo-1-[4-[[4-(trifluoromethyl)phenyl]methoxy]phenyl]ethyl]carbamoyl]pentyl]carbamoyl]-4-guanidino-butyl]thiophene-2-carboxamide

SMILES c1ccc(cc1)CNC(=O)C(c2ccc(cc2)OCc3ccc(cc3)C(F)(F)F)NC(=O)C(CCCCN)NC(=O)C(CCCNC(=N)N)NC(=O)c4cccs4

Canonical_SMILES NCCCC[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(=N)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)/f/h45,47-51H,46H2

InChI_3D 1S/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)/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:(2,3)(8,9)(13,14)(15,16)(17,18)(19,20)(41,42,43)/rA:104cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNNNOOOOOFFFSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;w27;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;/rC:12.1562,5.8992,0;11.1789,6.1113,0;12.4667,4.9486,0;;10.5053,5.3653,0;11.793,4.2025,0;9.0359,9.8852,0;7.7482,11.0479,0;9.7096,10.6313,0;8.4219,11.794,0;8.3169,6.4888,0;6.6661,5.955,0;8.0076,7.4453,0;6.3568,6.9114,0;1.0015,0,0;-.3065,.9518,0;10.8089,4.4071,0;8.0586,10.0973,0;7.6446,5.7485,0;9.406,11.5895,0;7.026,7.6614,0;1.3133,.9518,0;2.2648,1.2595,0;8.4907,3.132,0;7.0222,2.7979,0;4.377,2.8527,0;2.865,7.0932,0;10.1387,3.6649,0;7.3885,9.3551,0;6.6861,.5872,0;6.9938,-.3642,0;2.8102,4.448,0;6.3784,1.5387,0;3.1179,3.4965,0;7.3015,-1.3157,0;2.5025,5.3995,0;8.183,4.0834,0;6.0707,2.4902,0;3.4256,2.545,0;10.0761,12.3317,0;2.5573,8.0447,0;3.8429,6.8839,0;7.6092,-2.2672,0;2.4741,2.2373,0;9.4685,2.9227,0;7.2315,3.7758,0;5.1193,2.1825,0;2.1948,6.351,0;3.007,.5893,0;7.8205,2.3897,0;7.7644,2.1277,0;4.5863,3.8306,0;6.7183,8.6129,0;10.8183,11.6615,0;9.3339,13.0018,0;10.7463,13.0739,0;.5008,1.5426,0;12.4913,6.2703,0;11.0258,6.5873,0;12.9557,4.8447,0;-.2944,-.4041,0;10.0167,5.4714,0;11.9482,3.7272,0;9.1891,9.4092,0;7.2591,11.1519,0;10.1982,10.5252,0;8.2666,12.2693,0;8.8057,6.3835,0;6.3315,5.5834,0;8.3438,7.8154,0;5.8675,7.0146,0;1.2949,-.4049,0;-.7821,1.1061,0;9.7676,4,0;10.5098,3.3298,0;7.0174,9.6902,0;7.7596,9.02,0;6.2104,.4334,0;7.1619,.7411,0;7.4695,-.2104,0;6.5181,-.5181,0;3.2859,4.6018,0;2.3344,4.2942,0;5.9027,1.3849,0;6.8542,1.6926,0;2.6421,3.3427,0;3.5936,3.6504,0;7.7772,-1.1619,0;6.8257,-1.4696,0;2.9783,5.5533,0;2.0268,5.2456,0;8.6587,4.2373,0;5.9169,2.966,0;3.5794,2.0693,0;2.0684,8.1493,0;4.1779,7.255,0;3.9967,6.4082,0;8.0981,-2.3719,0;7.2741,-2.6383,0;2.103,2.5724,0;9.6224,2.4469,0;6.8604,4.1108,0;5.0146,1.6936,0;1.7059,6.4556,0;

Duplicates CHEMBL5189897_s0_p0;CHEMBL5198196_s0_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189750-0005189999/CHEMBL5189897_s0_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189750-0005189999/CHEMBL5189897_s0_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189750-0005189999/CHEMBL5189897_s0_p0.sdf

Formula	C₄₀H₄₇F₃N₈O₅S
MW	808.92
InChIKey	PGRDTRLDRCEMCB-RILIWVASNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	104
Number_Heavy_Atoms	57
Number_Rings	4
Number_Bonds	107
Rotat_Bonds	26
Unbranched_Chain	5
Chiral_Centers	3
ONatoms	13
HB_Donor	7
HB_Acceptor	4
OpenEye_HB_Donors	10
OpenEye_HB_Acceptors	6
Lipinski_HB_Donors	8
Lipinski_HB_Acceptors	13
Lipinski_Violations	3
XLogP3	0
XLogP	4.09
logP	7.9501
PSA	241.79
MR	210.381
ABS	0.17
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-250.01447
PM7_Total_Energy_ev	-10087.96957
PM7_Electronic_Energy_ev	-107247.78827
PM7_Dipole_Debye	8.50587
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.781
PM7_LUMO_Energy_ev	-1.089
PM7_COSMO_Area_square_ang	805.52
PM7_COSMO_Volue_cubic_ang	969.66
PM7_Electron_Affinity_ev	1.089
PM7_Ionization_Energy_ev	8.781
PM7_Energy_Gap_ev	7.692
PM7_Global_Hardness_ev	3.846
PM7_Global_Softness_ev	0.26001040041601664
PM7_Chemical_Potential_ev	-4.935
PM7_Electronigativity_ev	4.935
PM7_Back_Donation_Energy_ev	-0.9615
PM7_Electrophilicity_ev	3.1661758970358815
OPENEYE_Name	~{N}-[(1~{S})-1-[[(1~{S})-5-amino-1-[[(1~{S})-2-(benzylamino)-2-oxo-1-[4-[[4-(trifluoromethyl)phenyl]methoxy]phenyl]ethyl]carbamoyl]pentyl]carbamoyl]-4-guanidino-butyl]thiophene-2-carboxamide
SMILES	c1ccc(cc1)CNC(=O)C(c2ccc(cc2)OCc3ccc(cc3)C(F)(F)F)NC(=O)C(CCCCN)NC(=O)C(CCCNC(=N)N)NC(=O)c4cccs4
Canonical_SMILES	NCCCC[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(=N)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)/f/h45,47-51H,46H2
InChI_3D	1S/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)/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:(2,3)(8,9)(13,14)(15,16)(17,18)(19,20)(41,42,43)/rA:104cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNNNOOOOOFFFSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;w27;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;/rC:12.1562,5.8992,0;11.1789,6.1113,0;12.4667,4.9486,0;;10.5053,5.3653,0;11.793,4.2025,0;9.0359,9.8852,0;7.7482,11.0479,0;9.7096,10.6313,0;8.4219,11.794,0;8.3169,6.4888,0;6.6661,5.955,0;8.0076,7.4453,0;6.3568,6.9114,0;1.0015,0,0;-.3065,.9518,0;10.8089,4.4071,0;8.0586,10.0973,0;7.6446,5.7485,0;9.406,11.5895,0;7.026,7.6614,0;1.3133,.9518,0;2.2648,1.2595,0;8.4907,3.132,0;7.0222,2.7979,0;4.377,2.8527,0;2.865,7.0932,0;10.1387,3.6649,0;7.3885,9.3551,0;6.6861,.5872,0;6.9938,-.3642,0;2.8102,4.448,0;6.3784,1.5387,0;3.1179,3.4965,0;7.3015,-1.3157,0;2.5025,5.3995,0;8.183,4.0834,0;6.0707,2.4902,0;3.4256,2.545,0;10.0761,12.3317,0;2.5573,8.0447,0;3.8429,6.8839,0;7.6092,-2.2672,0;2.4741,2.2373,0;9.4685,2.9227,0;7.2315,3.7758,0;5.1193,2.1825,0;2.1948,6.351,0;3.007,.5893,0;7.8205,2.3897,0;7.7644,2.1277,0;4.5863,3.8306,0;6.7183,8.6129,0;10.8183,11.6615,0;9.3339,13.0018,0;10.7463,13.0739,0;.5008,1.5426,0;12.4913,6.2703,0;11.0258,6.5873,0;12.9557,4.8447,0;-.2944,-.4041,0;10.0167,5.4714,0;11.9482,3.7272,0;9.1891,9.4092,0;7.2591,11.1519,0;10.1982,10.5252,0;8.2666,12.2693,0;8.8057,6.3835,0;6.3315,5.5834,0;8.3438,7.8154,0;5.8675,7.0146,0;1.2949,-.4049,0;-.7821,1.1061,0;9.7676,4,0;10.5098,3.3298,0;7.0174,9.6902,0;7.7596,9.02,0;6.2104,.4334,0;7.1619,.7411,0;7.4695,-.2104,0;6.5181,-.5181,0;3.2859,4.6018,0;2.3344,4.2942,0;5.9027,1.3849,0;6.8542,1.6926,0;2.6421,3.3427,0;3.5936,3.6504,0;7.7772,-1.1619,0;6.8257,-1.4696,0;2.9783,5.5533,0;2.0268,5.2456,0;8.6587,4.2373,0;5.9169,2.966,0;3.5794,2.0693,0;2.0684,8.1493,0;4.1779,7.255,0;3.9967,6.4082,0;8.0981,-2.3719,0;7.2741,-2.6383,0;2.103,2.5724,0;9.6224,2.4469,0;6.8604,4.1108,0;5.0146,1.6936,0;1.7059,6.4556,0;
Duplicates	CHEMBL5189897_s0_p0;CHEMBL5198196_s0_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189750-0005189999/CHEMBL5189897_s0_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189750-0005189999/CHEMBL5189897_s0_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189750-0005189999/CHEMBL5189897_s0_p0.sdf