CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5186282_p0 (2528120)

Formula C₄₀H₄₇F₃N₆O₅S

MW 780.91

InChIKey WXBHEQFSAVRFHE-ANNAQYQQNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 102

Number_Heavy_Atoms 55

Number_Rings 4

Number_Bonds 105

Rotat_Bonds 25

Unbranched_Chain 5

Chiral_Centers 3

ONatoms 11

HB_Donor 6

HB_Acceptor 4

OpenEye_HB_Donors 8

OpenEye_HB_Acceptors 6

Lipinski_HB_Donors 6

Lipinski_HB_Acceptors 11

Lipinski_Violations 4

XLogP3 0

XLogP 5.68

logP 8.3252

PSA 205.91

MR 203.988

ABS 0.17

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -296.77243

PM7_Total_Energy_ev -9716.38608

PM7_Electronic_Energy_ev -109688.01507

PM7_Dipole_Debye 4.74509

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.114

PM7_LUMO_Energy_ev -1.028

PM7_COSMO_Area_square_ang 712.25

PM7_COSMO_Volue_cubic_ang 952.19

PM7_Electron_Affinity_ev 1.028

PM7_Ionization_Energy_ev 9.114

PM7_Energy_Gap_ev 8.086

PM7_Global_Hardness_ev 4.043

PM7_Global_Softness_ev 0.24734108335394508

PM7_Chemical_Potential_ev -5.071

PM7_Electronigativity_ev 5.071

PM7_Back_Donation_Energy_ev -1.01075

PM7_Electrophilicity_ev 3.180193049715558

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

SMILES c1ccc(cc1)C(C(=O)NCc2ccc(cc2)OCc3ccc(cc3)C(F)(F)F)NC(=O)C(CCCCN)NC(=O)C(CCCCN)NC(=O)c4cccs4

Canonical_SMILES NCCCC[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)CCCCN

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)/f/h46-49H

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)/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:102cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNOOOOOFFFSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;/rC:5.4651,8.4595,0;5.2587,7.481,0;4.7248,9.1318,0;;4.3022,7.1717,0;3.7684,8.8225,0;-1.193,13.5943,0;-.0302,14.882,0;-1.9391,14.2679,0;-.7763,15.5557,0;-.1322,10.2887,0;1.5644,9.9256,0;.0782,11.2716,0;1.7748,10.9085,0;1.0015,0,0;-.3065,.9518,0;.612,9.6207,0;-.2424,13.9047,0;3.5522,7.8409,0;-1.7345,15.2521,0;1.0328,11.5865,0;1.3133,.9518,0;2.2648,1.2595,0;.9357,6.9948,0;1.5247,5.6088,0;3.1179,3.4965,0;.4027,8.6428,0;.4998,13.2346,0;-.0706,4.0419,0;5.3285,3.1604,0;-1.0221,3.7342,0;6.28,3.4681,0;.8808,4.3496,0;4.377,2.8527,0;-1.9736,3.4265,0;7.2315,3.7758,0;1.8871,7.3025,0;1.8323,4.6573,0;3.4256,2.545,0;-2.4767,15.9222,0;-2.9251,3.1189,0;8.183,4.0834,0;2.4741,2.2373,0;.1934,7.665,0;2.1948,6.351,0;2.14,3.7058,0;3.007,.5893,0;.7264,6.0169,0;.5468,5.8181,0;3.788,4.2387,0;1.242,12.5644,0;-3.1469,15.18,0;-1.8065,16.6644,0;-3.2189,16.5924,0;.5008,1.5426,0;5.9409,8.6133,0;5.6303,7.1464,0;4.8302,9.6206,0;-.2944,-.4041,0;4.199,6.6825,0;3.3983,9.1587,0;-1.2969,13.1052,0;.4457,15.0352,0;-2.4143,14.1127,0;-.6702,16.0443,0;-.6077,10.1342,0;1.935,9.59,0;-.2939,11.6056,0;2.251,11.061,0;1.2949,-.4049,0;-.7821,1.1061,0;.8917,8.5382,0;-.0862,8.7475,0;.8349,13.6057,0;.1647,12.8635,0;-.2245,4.5177,0;.0832,3.5662,0;5.4824,2.6846,0;5.1747,3.6361,0;-1.176,4.21,0;-.8683,3.2585,0;6.4339,2.9923,0;6.1262,3.9438,0;.727,4.8253,0;1.0347,3.8739,0;4.2232,3.3285,0;4.5309,2.377,0;-2.1275,3.9023,0;-1.8198,2.9508,0;7.3854,3.3,0;7.0777,4.2515,0;1.7333,7.7782,0;2.3081,4.8111,0;3.5794,2.0693,0;-3.2962,3.454,0;-3.0297,2.6299,0;8.5541,3.7484,0;8.2876,4.5724,0;2.103,2.5724,0;-.2823,7.5111,0;2.6838,6.2463,0;1.8049,3.3347,0;

Duplicates CHEMBL5186282_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186250-0005186499/CHEMBL5186282_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186250-0005186499/CHEMBL5186282_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186250-0005186499/CHEMBL5186282_p0.sdf

Formula	C₄₀H₄₇F₃N₆O₅S
MW	780.91
InChIKey	WXBHEQFSAVRFHE-ANNAQYQQNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	102
Number_Heavy_Atoms	55
Number_Rings	4
Number_Bonds	105
Rotat_Bonds	25
Unbranched_Chain	5
Chiral_Centers	3
ONatoms	11
HB_Donor	6
HB_Acceptor	4
OpenEye_HB_Donors	8
OpenEye_HB_Acceptors	6
Lipinski_HB_Donors	6
Lipinski_HB_Acceptors	11
Lipinski_Violations	4
XLogP3	0
XLogP	5.68
logP	8.3252
PSA	205.91
MR	203.988
ABS	0.17
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-296.77243
PM7_Total_Energy_ev	-9716.38608
PM7_Electronic_Energy_ev	-109688.01507
PM7_Dipole_Debye	4.74509
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.114
PM7_LUMO_Energy_ev	-1.028
PM7_COSMO_Area_square_ang	712.25
PM7_COSMO_Volue_cubic_ang	952.19
PM7_Electron_Affinity_ev	1.028
PM7_Ionization_Energy_ev	9.114
PM7_Energy_Gap_ev	8.086
PM7_Global_Hardness_ev	4.043
PM7_Global_Softness_ev	0.24734108335394508
PM7_Chemical_Potential_ev	-5.071
PM7_Electronigativity_ev	5.071
PM7_Back_Donation_Energy_ev	-1.01075
PM7_Electrophilicity_ev	3.180193049715558
OPENEYE_Name	~{N}-[(1~{S})-5-amino-1-[[(1~{S})-5-amino-1-[[(1~{S})-2-oxo-1-phenyl-2-[[4-[[4-(trifluoromethyl)phenyl]methoxy]phenyl]methylamino]ethyl]carbamoyl]pentyl]carbamoyl]pentyl]thiophene-2-carboxamide
SMILES	c1ccc(cc1)C(C(=O)NCc2ccc(cc2)OCc3ccc(cc3)C(F)(F)F)NC(=O)C(CCCCN)NC(=O)C(CCCCN)NC(=O)c4cccs4
Canonical_SMILES	NCCCC[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)CCCCN
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)/f/h46-49H
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)/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:102cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNOOOOOFFFSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;/rC:5.4651,8.4595,0;5.2587,7.481,0;4.7248,9.1318,0;;4.3022,7.1717,0;3.7684,8.8225,0;-1.193,13.5943,0;-.0302,14.882,0;-1.9391,14.2679,0;-.7763,15.5557,0;-.1322,10.2887,0;1.5644,9.9256,0;.0782,11.2716,0;1.7748,10.9085,0;1.0015,0,0;-.3065,.9518,0;.612,9.6207,0;-.2424,13.9047,0;3.5522,7.8409,0;-1.7345,15.2521,0;1.0328,11.5865,0;1.3133,.9518,0;2.2648,1.2595,0;.9357,6.9948,0;1.5247,5.6088,0;3.1179,3.4965,0;.4027,8.6428,0;.4998,13.2346,0;-.0706,4.0419,0;5.3285,3.1604,0;-1.0221,3.7342,0;6.28,3.4681,0;.8808,4.3496,0;4.377,2.8527,0;-1.9736,3.4265,0;7.2315,3.7758,0;1.8871,7.3025,0;1.8323,4.6573,0;3.4256,2.545,0;-2.4767,15.9222,0;-2.9251,3.1189,0;8.183,4.0834,0;2.4741,2.2373,0;.1934,7.665,0;2.1948,6.351,0;2.14,3.7058,0;3.007,.5893,0;.7264,6.0169,0;.5468,5.8181,0;3.788,4.2387,0;1.242,12.5644,0;-3.1469,15.18,0;-1.8065,16.6644,0;-3.2189,16.5924,0;.5008,1.5426,0;5.9409,8.6133,0;5.6303,7.1464,0;4.8302,9.6206,0;-.2944,-.4041,0;4.199,6.6825,0;3.3983,9.1587,0;-1.2969,13.1052,0;.4457,15.0352,0;-2.4143,14.1127,0;-.6702,16.0443,0;-.6077,10.1342,0;1.935,9.59,0;-.2939,11.6056,0;2.251,11.061,0;1.2949,-.4049,0;-.7821,1.1061,0;.8917,8.5382,0;-.0862,8.7475,0;.8349,13.6057,0;.1647,12.8635,0;-.2245,4.5177,0;.0832,3.5662,0;5.4824,2.6846,0;5.1747,3.6361,0;-1.176,4.21,0;-.8683,3.2585,0;6.4339,2.9923,0;6.1262,3.9438,0;.727,4.8253,0;1.0347,3.8739,0;4.2232,3.3285,0;4.5309,2.377,0;-2.1275,3.9023,0;-1.8198,2.9508,0;7.3854,3.3,0;7.0777,4.2515,0;1.7333,7.7782,0;2.3081,4.8111,0;3.5794,2.0693,0;-3.2962,3.454,0;-3.0297,2.6299,0;8.5541,3.7484,0;8.2876,4.5724,0;2.103,2.5724,0;-.2823,7.5111,0;2.6838,6.2463,0;1.8049,3.3347,0;
Duplicates	CHEMBL5186282_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186250-0005186499/CHEMBL5186282_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186250-0005186499/CHEMBL5186282_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186250-0005186499/CHEMBL5186282_p0.sdf