CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5185930 (2527754)

Formula C₄₁H₅₀ClF₂N₅O₉

MW 830.33

InChIKey WALXJMMKSMGUFF-LCYCPRNJNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 108

Number_Heavy_Atoms 58

Number_Rings 3

Number_Bonds 110

Rotat_Bonds 28

Unbranched_Chain 5

Chiral_Centers 3

ONatoms 14

HB_Donor 6

HB_Acceptor 7

OpenEye_HB_Donors 6

OpenEye_HB_Acceptors 7

Lipinski_HB_Donors 6

Lipinski_HB_Acceptors 14

Lipinski_Violations 3

XLogP3 0

XLogP 4.88

logP 6.6187

PSA 201.26

MR 212.205

ABS 0.17

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -467.39422

PM7_Total_Energy_ev -10500.39978

PM7_Electronic_Energy_ev -117110.40864

PM7_Dipole_Debye 7.01374

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.016

PM7_LUMO_Energy_ev -0.564

PM7_COSMO_Area_square_ang 776.07

PM7_COSMO_Volue_cubic_ang 1005.63

PM7_Electron_Affinity_ev 0.564

PM7_Ionization_Energy_ev 9.016

PM7_Energy_Gap_ev 8.452

PM7_Global_Hardness_ev 4.226

PM7_Global_Softness_ev 0.23663038334122102

PM7_Chemical_Potential_ev -4.79

PM7_Electronigativity_ev 4.79

PM7_Back_Donation_Energy_ev -1.0565

PM7_Electrophilicity_ev 2.7146355892096543

OPENEYE_Name (3~{R})-3-[[(2~{S})-2-[[2-[2-(~{tert}-butoxycarbonylamino)ethoxy]acetyl]amino]-3-methyl-butanoyl]amino]-4-[4-[[(2~{S})-3-(2-chlorophenyl)-2-[(2,2-difluoro-2-phenyl-acetyl)amino]propanoyl]amino]phenyl]butanoic acid

SMILES c1ccc(cc1)C(C(=O)NC(C(=O)Nc2ccc(cc2)CC(CC(=O)O)NC(=O)C(C(C)C)NC(=O)COCCNC(=O)OC(C)(C)C)Cc3ccccc3Cl)(F)F

Canonical_SMILES OC(=O)C[C@H](NC(=O)[C@H](C(C)C)NC(=O)COCCNC(=O)OC(C)(C)C)Cc1ccc(cc1)NC(=O)[C@@H](NC(=O)C(c1ccccc1)(F)F)Cc1ccccc1Cl

InChI 1/C41H50ClF2N5O9/c1-25(2)35(49-33(50)24-57-20-19-45-39(56)58-40(3,4)5)37(54)47-30(23-34(51)52)21-26-15-17-29(18-16-26)46-36(53)32(22-27-11-9-10-14-31(27)42)48-38(55)41(43,44)28-12-7-6-8-13-28/h6-18,25,30,32,35H,19-24H2,1-5H3,(H,45,56)(H,46,53)(H,47,54)(H,48,55)(H,49,50)(H,51,52)/f/h45-49,51H

InChI_3D 1S/C41H50ClF2N5O9/c1-25(2)35(49-33(50)24-57-20-19-45-39(56)58-40(3,4)5)37(54)47-30(23-34(51)52)21-26-15-17-29(18-16-26)46-36(53)32(22-27-11-9-10-14-31(27)42)48-38(55)41(43,44)28-12-7-6-8-13-28/h6-18,25,30,32,35H,19-24H2,1-5H3,(H,45,56)(H,46,53)(H,47,54)(H,48,55)(H,49,50)(H,51,52)/t30-,32+,35+/m1/s1

AuxInfo 1/1/N:25,26,27,28,29,1,2,3,4,5,8,6,7,13,9,10,11,12,34,35,30,31,33,32,38,14,16,15,17,39,18,36,19,23,37,20,21,22,24,41,40,58,56,57,46,42,45,44,43,47,51,53,48,49,50,52,55,54/E:(1,2)(3,4,5)(7,8)(12,13)(15,16)(17,18)(43,44)(51,52)/F:25,26,27,28,29,1,2,3,4,5,8,6,7,13,9,10,11,12,34,35,30,31,33,32,38,14,16,15,17,39,18,36,19,23,37,20,21,22,24,41,40,58,56,57,46,42,45,44,43,47,53,51,48,49,50,52,55,54/E:(1,2)(3,4,5)(7,8)(12,13)(15,16)(17,18)(43,44)/rA:108cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNOOOOOOOOOFFClHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;d4;s2;d3;s4;;;d9;s10;s5;s9d10;d6s7;d8;s11d12;d13s16;;;;;;;;;;;;s14;s16;s19;s23;;s34;s20s31;s21;s25s26s37;s30s33;s15s22;s27s28s29;s17s20;s19s37;s22s36;s21s39;s24s34;d19;d20;d21;d22;d23;d24;s23;s24s41;s32s35;s40;s40;s18;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s25;s25;s25;s26;s26;s26;s27;s27;s27;s28;s28;s28;s29;s29;s29;s30;s30;s31;s31;s32;s32;s33;s33;s34;s34;s35;s35;s36;s37;s38;s39;s42;s43;s44;s45;s46;s53;/rC:;-.8675,.4975,0;.8675,.4975,0;4.3661,6.3825,0;4.8712,5.5193,0;-.8675,1.5027,0;.8675,1.5027,0;3.3661,6.3824,0;1.3738,8.1189,0;-.1288,8.9864,0;.8712,7.2484,0;-.6314,8.1159,0;4.3711,4.6473,0;.8712,8.9835,0;0,2.0104,0;2.866,5.5104,0;-.134,7.2425,0;3.366,4.6384,0;.1392,14.4476,0;-.134,5.5104,0;1.0052,12.2156,0;0,4.0104,0;2.8712,12.4476,0;3.6392,18.7777,0;-1.2269,12.3495,0;-1.5929,13.7156,0;6.1392,19.6438,0;5.1392,18.6438,0;5.1392,20.6438,0;1.3712,9.8495,0;1.866,5.5104,0;.6392,15.3136,0;2.3712,11.5816,0;2.1392,17.9117,0;1.6392,17.0457,0;.866,5.5104,0;.1392,12.7156,0;-.7269,13.2156,0;1.8712,10.7156,0;0,3.0104,0;5.1392,19.6438,0;-.634,6.3764,0;.6392,13.5816,0;.866,4.5104,0;1.0052,11.2156,0;2.6392,18.7777,0;-.8608,14.4476,0;-.634,4.6444,0;1.8712,12.7156,0;-.866,4.5104,0;3.8712,12.4476,0;4.1392,17.9117,0;2.3712,13.3136,0;4.1392,19.6438,0;1.1392,16.1797,0;-1,3.0104,0;1,3.0104,0;2.8686,3.7709,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;4.6148,6.8162,0;5.3712,5.5215,0;-1.3012,1.7514,0;1.3012,1.7514,0;3.1154,6.815,0;1.8738,8.1196,0;-.3782,9.4198,0;1.1224,6.8161,0;-1.1314,8.1174,0;4.6237,4.2158,0;-.7938,12.0995,0;-1.6599,12.5995,0;-1.4769,11.9165,0;-1.8429,13.2825,0;-1.3429,14.1486,0;-2.0259,13.9656,0;6.1392,20.1438,0;6.1392,19.1438,0;6.6392,19.6438,0;5.6392,18.6438,0;4.6392,18.6438,0;5.1392,18.1438,0;4.6392,20.6438,0;5.6392,20.6438,0;5.1392,21.1438,0;1.8042,9.5995,0;.9382,10.0995,0;1.866,6.0104,0;1.866,5.0104,0;.2062,15.5636,0;1.0722,15.0636,0;2.8042,11.3316,0;1.9382,11.8316,0;1.7062,18.1617,0;2.5722,17.6617,0;2.0722,16.7957,0;1.2062,17.2957,0;.866,6.0104,0;-.1108,12.2825,0;-.4769,13.6486,0;2.3042,10.4656,0;-1.134,6.3764,0;1.1392,13.5816,0;1.299,4.2604,0;.5722,10.9656,0;2.3892,19.2108,0;2.6212,13.7466,0;

Duplicates CHEMBL5185930

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185750-0005185999/CHEMBL5185930.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185750-0005185999/CHEMBL5185930.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185750-0005185999/CHEMBL5185930.sdf

Formula	C₄₁H₅₀ClF₂N₅O₉
MW	830.33
InChIKey	WALXJMMKSMGUFF-LCYCPRNJNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	108
Number_Heavy_Atoms	58
Number_Rings	3
Number_Bonds	110
Rotat_Bonds	28
Unbranched_Chain	5
Chiral_Centers	3
ONatoms	14
HB_Donor	6
HB_Acceptor	7
OpenEye_HB_Donors	6
OpenEye_HB_Acceptors	7
Lipinski_HB_Donors	6
Lipinski_HB_Acceptors	14
Lipinski_Violations	3
XLogP3	0
XLogP	4.88
logP	6.6187
PSA	201.26
MR	212.205
ABS	0.17
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-467.39422
PM7_Total_Energy_ev	-10500.39978
PM7_Electronic_Energy_ev	-117110.40864
PM7_Dipole_Debye	7.01374
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.016
PM7_LUMO_Energy_ev	-0.564
PM7_COSMO_Area_square_ang	776.07
PM7_COSMO_Volue_cubic_ang	1005.63
PM7_Electron_Affinity_ev	0.564
PM7_Ionization_Energy_ev	9.016
PM7_Energy_Gap_ev	8.452
PM7_Global_Hardness_ev	4.226
PM7_Global_Softness_ev	0.23663038334122102
PM7_Chemical_Potential_ev	-4.79
PM7_Electronigativity_ev	4.79
PM7_Back_Donation_Energy_ev	-1.0565
PM7_Electrophilicity_ev	2.7146355892096543
OPENEYE_Name	(3~{R})-3-[[(2~{S})-2-[[2-[2-(~{tert}-butoxycarbonylamino)ethoxy]acetyl]amino]-3-methyl-butanoyl]amino]-4-[4-[[(2~{S})-3-(2-chlorophenyl)-2-[(2,2-difluoro-2-phenyl-acetyl)amino]propanoyl]amino]phenyl]butanoic acid
SMILES	c1ccc(cc1)C(C(=O)NC(C(=O)Nc2ccc(cc2)CC(CC(=O)O)NC(=O)C(C(C)C)NC(=O)COCCNC(=O)OC(C)(C)C)Cc3ccccc3Cl)(F)F
Canonical_SMILES	OC(=O)C[C@H](NC(=O)[C@H](C(C)C)NC(=O)COCCNC(=O)OC(C)(C)C)Cc1ccc(cc1)NC(=O)[C@@H](NC(=O)C(c1ccccc1)(F)F)Cc1ccccc1Cl
InChI	1/C41H50ClF2N5O9/c1-25(2)35(49-33(50)24-57-20-19-45-39(56)58-40(3,4)5)37(54)47-30(23-34(51)52)21-26-15-17-29(18-16-26)46-36(53)32(22-27-11-9-10-14-31(27)42)48-38(55)41(43,44)28-12-7-6-8-13-28/h6-18,25,30,32,35H,19-24H2,1-5H3,(H,45,56)(H,46,53)(H,47,54)(H,48,55)(H,49,50)(H,51,52)/f/h45-49,51H
InChI_3D	1S/C41H50ClF2N5O9/c1-25(2)35(49-33(50)24-57-20-19-45-39(56)58-40(3,4)5)37(54)47-30(23-34(51)52)21-26-15-17-29(18-16-26)46-36(53)32(22-27-11-9-10-14-31(27)42)48-38(55)41(43,44)28-12-7-6-8-13-28/h6-18,25,30,32,35H,19-24H2,1-5H3,(H,45,56)(H,46,53)(H,47,54)(H,48,55)(H,49,50)(H,51,52)/t30-,32+,35+/m1/s1
AuxInfo	1/1/N:25,26,27,28,29,1,2,3,4,5,8,6,7,13,9,10,11,12,34,35,30,31,33,32,38,14,16,15,17,39,18,36,19,23,37,20,21,22,24,41,40,58,56,57,46,42,45,44,43,47,51,53,48,49,50,52,55,54/E:(1,2)(3,4,5)(7,8)(12,13)(15,16)(17,18)(43,44)(51,52)/F:25,26,27,28,29,1,2,3,4,5,8,6,7,13,9,10,11,12,34,35,30,31,33,32,38,14,16,15,17,39,18,36,19,23,37,20,21,22,24,41,40,58,56,57,46,42,45,44,43,47,53,51,48,49,50,52,55,54/E:(1,2)(3,4,5)(7,8)(12,13)(15,16)(17,18)(43,44)/rA:108cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNOOOOOOOOOFFClHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;d4;s2;d3;s4;;;d9;s10;s5;s9d10;d6s7;d8;s11d12;d13s16;;;;;;;;;;;;s14;s16;s19;s23;;s34;s20s31;s21;s25s26s37;s30s33;s15s22;s27s28s29;s17s20;s19s37;s22s36;s21s39;s24s34;d19;d20;d21;d22;d23;d24;s23;s24s41;s32s35;s40;s40;s18;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s25;s25;s25;s26;s26;s26;s27;s27;s27;s28;s28;s28;s29;s29;s29;s30;s30;s31;s31;s32;s32;s33;s33;s34;s34;s35;s35;s36;s37;s38;s39;s42;s43;s44;s45;s46;s53;/rC:;-.8675,.4975,0;.8675,.4975,0;4.3661,6.3825,0;4.8712,5.5193,0;-.8675,1.5027,0;.8675,1.5027,0;3.3661,6.3824,0;1.3738,8.1189,0;-.1288,8.9864,0;.8712,7.2484,0;-.6314,8.1159,0;4.3711,4.6473,0;.8712,8.9835,0;0,2.0104,0;2.866,5.5104,0;-.134,7.2425,0;3.366,4.6384,0;.1392,14.4476,0;-.134,5.5104,0;1.0052,12.2156,0;0,4.0104,0;2.8712,12.4476,0;3.6392,18.7777,0;-1.2269,12.3495,0;-1.5929,13.7156,0;6.1392,19.6438,0;5.1392,18.6438,0;5.1392,20.6438,0;1.3712,9.8495,0;1.866,5.5104,0;.6392,15.3136,0;2.3712,11.5816,0;2.1392,17.9117,0;1.6392,17.0457,0;.866,5.5104,0;.1392,12.7156,0;-.7269,13.2156,0;1.8712,10.7156,0;0,3.0104,0;5.1392,19.6438,0;-.634,6.3764,0;.6392,13.5816,0;.866,4.5104,0;1.0052,11.2156,0;2.6392,18.7777,0;-.8608,14.4476,0;-.634,4.6444,0;1.8712,12.7156,0;-.866,4.5104,0;3.8712,12.4476,0;4.1392,17.9117,0;2.3712,13.3136,0;4.1392,19.6438,0;1.1392,16.1797,0;-1,3.0104,0;1,3.0104,0;2.8686,3.7709,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;4.6148,6.8162,0;5.3712,5.5215,0;-1.3012,1.7514,0;1.3012,1.7514,0;3.1154,6.815,0;1.8738,8.1196,0;-.3782,9.4198,0;1.1224,6.8161,0;-1.1314,8.1174,0;4.6237,4.2158,0;-.7938,12.0995,0;-1.6599,12.5995,0;-1.4769,11.9165,0;-1.8429,13.2825,0;-1.3429,14.1486,0;-2.0259,13.9656,0;6.1392,20.1438,0;6.1392,19.1438,0;6.6392,19.6438,0;5.6392,18.6438,0;4.6392,18.6438,0;5.1392,18.1438,0;4.6392,20.6438,0;5.6392,20.6438,0;5.1392,21.1438,0;1.8042,9.5995,0;.9382,10.0995,0;1.866,6.0104,0;1.866,5.0104,0;.2062,15.5636,0;1.0722,15.0636,0;2.8042,11.3316,0;1.9382,11.8316,0;1.7062,18.1617,0;2.5722,17.6617,0;2.0722,16.7957,0;1.2062,17.2957,0;.866,6.0104,0;-.1108,12.2825,0;-.4769,13.6486,0;2.3042,10.4656,0;-1.134,6.3764,0;1.1392,13.5816,0;1.299,4.2604,0;.5722,10.9656,0;2.3892,19.2108,0;2.6212,13.7466,0;
Duplicates	CHEMBL5185930
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185750-0005185999/CHEMBL5185930.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185750-0005185999/CHEMBL5185930.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185750-0005185999/CHEMBL5185930.sdf