CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5194369_p0 (2536980)

Formula C₄₀H₆₈F₂N₆O₆

MW 767.01

InChIKey NSRLIIJOWRCNBU-XRZOXXFINA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 122

Number_Heavy_Atoms 54

Number_Rings 2

Number_Bonds 123

Rotat_Bonds 25

Unbranched_Chain 3

Chiral_Centers 9

ONatoms 12

HB_Donor 3

HB_Acceptor 4

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 8

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 12

Lipinski_Violations 2

XLogP3 0

XLogP 3.89

logP 4.5793

PSA 132.55

MR 211.819

ABS 0.17

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -369.89269

PM7_Total_Energy_ev -9652.27381

PM7_Electronic_Energy_ev -124730.02881

PM7_Dipole_Debye 8.90844

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.478

PM7_LUMO_Energy_ev -0.732

PM7_COSMO_Area_square_ang 694.41

PM7_COSMO_Volue_cubic_ang 1022.82

PM7_Electron_Affinity_ev 0.732

PM7_Ionization_Energy_ev 8.478

PM7_Energy_Gap_ev 7.746

PM7_Global_Hardness_ev 3.873

PM7_Global_Softness_ev 0.2581977794990963

PM7_Chemical_Potential_ev -4.605

PM7_Electronigativity_ev 4.605

PM7_Back_Donation_Energy_ev -0.96825

PM7_Electrophilicity_ev 2.737674283501162

OPENEYE_Name (2~{S})-~{N}-[(1~{S},2~{R})-4-[(2~{S},4~{S})-2-[(1~{R},2~{R})-3-[2-(2,6-difluorophenyl)ethylamino]-1-methoxy-2-methyl-3-oxo-propyl]-4-(methylamino)pyrrolidin-1-yl]-2-methoxy-1-[(1~{S})-1-methylpropyl]-4-oxo-butyl]-2-[[(2~{S})-2-(dimethylamino)-3-methyl-butanoyl]amino]-~{N},3-dimethyl-butanamide

SMILES c1cc(c(c(c1)F)CCNC(=O)C(C)C(C2CC(CN2C(=O)CC(C(C(C)CC)N(C(=O)C(C(C)C)NC(=O)C(C(C)C)N(C)C)C)OC)NC)OC)F

Canonical_SMILES CN[C@@H]1CN([C@@H](C1)[C@@H]([C@H](C(=O)NCCc1c(F)cccc1F)C)OC)C(=O)C[C@H]([C@@H](N(C(=O)[C@H](C(C)C)NC(=O)[C@@H](N(C)C)C(C)C)C)[C@H](CC)C)OC

InChI 1/C40H68F2N6O6/c1-14-25(6)36(47(11)40(52)34(23(2)3)45-39(51)35(24(4)5)46(9)10)32(53-12)21-33(49)48-22-27(43-8)20-31(48)37(54-13)26(7)38(50)44-19-18-28-29(41)16-15-17-30(28)42/h15-17,23-27,31-32,34-37,43H,14,18-22H2,1-13H3,(H,44,50)(H,45,51)/f/h44-45H

InChI_3D 1S/C40H68F2N6O6/c1-14-25(6)36(47(11)40(52)34(23(2)3)45-39(51)35(24(4)5)46(9)10)32(53-12)21-33(49)48-22-27(43-8)20-31(48)37(54-13)26(7)38(50)44-19-18-28-29(41)16-15-17-30(28)42/h15-17,23-27,31-32,34-37,43H,14,18-22H2,1-13H3,(H,44,50)(H,45,51)/t25-,26+,27-,31-,32+,34-,35-,36-,37+/m0/s1

AuxInfo 1/1/N:15,19,20,17,18,21,16,22,24,25,23,27,26,30,1,2,3,28,31,11,29,12,37,36,38,32,13,4,5,6,14,40,7,34,33,39,35,8,9,10,53,54,44,42,43,46,45,41,47,48,49,50,52,51/E:(2,3)(4,5)(9,10)(16,17)(29,30)(41,42)/F:m/E:m/rA:122cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNOOOOOOFFHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;s2d4;d3s4;;;;;;;s11s12;s11;;;;;;;;;;;;;;s4;s7;s15;s28;s8s16;s9;s10;s14s32;s17s18s33;s19s20s34;s21s30;s38;s29s39;s7s12s14;s8s31;s9s34;s13s22;s10s23s39;s24s25s33;d7;d8;d9;d10;s26s35;s27s40;s5;s6;s1;s2;s3;s11;s11;s12;s12;s13;s14;s15;s15;s15;s16;s16;s16;s17;s17;s17;s18;s18;s18;s19;s19;s19;s20;s20;s20;s21;s21;s21;s22;s22;s22;s23;s23;s23;s24;s24;s24;s25;s25;s25;s26;s26;s26;s27;s27;s27;s28;s28;s29;s29;s30;s30;s31;s31;s32;s33;s34;s35;s36;s37;s38;s39;s40;s42;s43;s44;/rC:-9.1191,-2.008,0;-9.0082,-1.0141,0;-8.308,-2.6017,0;-7.2832,-1.2017,0;-8.0944,-.608,0;-7.386,-2.2016,0;.4993,2.5426,0;-3.7332,-.5714,0;-2.4734,8.1361,0;-2.1037,5.7707,0;;1.3133,.9518,0;1.0015,0,0;-.3065,.9518,0;-4.7015,5.5347,0;-2.4132,-1.079,0;-4.7056,8.2667,0;-5.0737,9.6322,0;-.2396,7.0056,0;-.6077,8.371,0;-3.4666,3.6705,0;3.0202,-1.3182,0;-.6024,4.9069,0;-1.8415,9.5031,0;-3.3428,10.3669,0;-1.0933,-1.5866,0;-2.2317,1.8064,0;-6.3695,-.7955,0;-.3675,3.0413,0;-3.8347,5.036,0;-5.4557,-.3893,0;-2.8194,-.1652,0;-3.3402,8.6348,0;-1.6051,6.6375,0;-1.9056,.241,0;-4.207,9.1335,0;-1.1064,7.5043,0;-2.9679,4.5373,0;-2.1011,4.0386,0;-1.2343,3.54,0;.5008,1.5426,0;-4.5419,.0169,0;-2.4719,7.1361,0;2.7127,-.3666,0;-1.6024,4.9054,0;-2.8415,9.5016,0;1.3645,3.0439,0;-3.8383,-1.5659,0;-1.6081,8.6375,0;-3.1037,5.7691,0;-1.4994,-.6728,0;-1.733,2.6732,0;-7.9877,.3863,0;-6.579,-2.7922,0;-9.5769,-2.2091,0;-9.4117,-.7188,0;-8.3635,-3.0986,0;.0518,-.4973,0;-.4893,-.1031,0;1.5638,1.3845,0;1.7697,.7476,0;.9488,-.4972,0;-.5571,1.3845,0;-4.9508,5.1013,0;-4.4521,5.9681,0;-5.1349,5.784,0;-2.8701,-1.2821,0;-1.9563,-.8759,0;-2.2101,-1.5359,0;-5.139,8.516,0;-4.2722,8.0174,0;-4.955,7.8333,0;-5.3231,9.1988,0;-4.8244,10.0656,0;-5.5071,9.8815,0;.0097,7.439,0;-.4889,6.5722,0;.1938,6.7562,0;-.1743,8.1217,0;-1.0411,8.6204,0;-.3584,8.8044,0;-3.0332,3.4212,0;-3.9,3.9199,0;-3.7159,3.2371,0;2.5444,-1.4719,0;3.4959,-1.1644,0;3.1739,-1.7939,0;-.6032,5.4069,0;-.6017,4.4069,0;-.1024,4.9077,0;-1.8407,9.0031,0;-1.8423,10.0031,0;-1.3415,9.5039,0;-2.9102,10.6175,0;-3.7754,10.1162,0;-3.5935,10.7995,0;-1.5501,-1.7897,0;-.8902,-2.0435,0;-.6364,-1.3835,0;-1.7983,1.557,0;-2.6651,2.0557,0;-2.481,1.373,0;-6.1664,-1.2524,0;-6.5725,-.3386,0;-.6169,2.6079,0;-.1182,3.4747,0;-3.5853,5.4694,0;-4.084,4.6026,0;-5.2526,-.8462,0;-5.6588,.0676,0;-3.0225,.2917,0;-3.5895,8.2014,0;-1.1717,6.3881,0;-2.1087,.6979,0;-3.9576,9.5669,0;-1.5398,7.7536,0;-2.7185,4.9707,0;-2.3504,3.6052,0;-.985,3.9733,0;-4.4893,.5141,0;-2.9045,6.8855,0;3.0478,.0044,0;

Duplicates CHEMBL5194369_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194250-0005194499/CHEMBL5194369_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194250-0005194499/CHEMBL5194369_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194250-0005194499/CHEMBL5194369_p0.sdf

Formula	C₄₀H₆₈F₂N₆O₆
MW	767.01
InChIKey	NSRLIIJOWRCNBU-XRZOXXFINA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	122
Number_Heavy_Atoms	54
Number_Rings	2
Number_Bonds	123
Rotat_Bonds	25
Unbranched_Chain	3
Chiral_Centers	9
ONatoms	12
HB_Donor	3
HB_Acceptor	4
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	8
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	12
Lipinski_Violations	2
XLogP3	0
XLogP	3.89
logP	4.5793
PSA	132.55
MR	211.819
ABS	0.17
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-369.89269
PM7_Total_Energy_ev	-9652.27381
PM7_Electronic_Energy_ev	-124730.02881
PM7_Dipole_Debye	8.90844
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.478
PM7_LUMO_Energy_ev	-0.732
PM7_COSMO_Area_square_ang	694.41
PM7_COSMO_Volue_cubic_ang	1022.82
PM7_Electron_Affinity_ev	0.732
PM7_Ionization_Energy_ev	8.478
PM7_Energy_Gap_ev	7.746
PM7_Global_Hardness_ev	3.873
PM7_Global_Softness_ev	0.2581977794990963
PM7_Chemical_Potential_ev	-4.605
PM7_Electronigativity_ev	4.605
PM7_Back_Donation_Energy_ev	-0.96825
PM7_Electrophilicity_ev	2.737674283501162
OPENEYE_Name	(2~{S})-~{N}-[(1~{S},2~{R})-4-[(2~{S},4~{S})-2-[(1~{R},2~{R})-3-[2-(2,6-difluorophenyl)ethylamino]-1-methoxy-2-methyl-3-oxo-propyl]-4-(methylamino)pyrrolidin-1-yl]-2-methoxy-1-[(1~{S})-1-methylpropyl]-4-oxo-butyl]-2-[[(2~{S})-2-(dimethylamino)-3-methyl-butanoyl]amino]-~{N},3-dimethyl-butanamide
SMILES	c1cc(c(c(c1)F)CCNC(=O)C(C)C(C2CC(CN2C(=O)CC(C(C(C)CC)N(C(=O)C(C(C)C)NC(=O)C(C(C)C)N(C)C)C)OC)NC)OC)F
Canonical_SMILES	CN[C@@H]1CN([C@@H](C1)[C@@H]([C@H](C(=O)NCCc1c(F)cccc1F)C)OC)C(=O)C[C@H]([C@@H](N(C(=O)[C@H](C(C)C)NC(=O)[C@@H](N(C)C)C(C)C)C)[C@H](CC)C)OC
InChI	1/C40H68F2N6O6/c1-14-25(6)36(47(11)40(52)34(23(2)3)45-39(51)35(24(4)5)46(9)10)32(53-12)21-33(49)48-22-27(43-8)20-31(48)37(54-13)26(7)38(50)44-19-18-28-29(41)16-15-17-30(28)42/h15-17,23-27,31-32,34-37,43H,14,18-22H2,1-13H3,(H,44,50)(H,45,51)/f/h44-45H
InChI_3D	1S/C40H68F2N6O6/c1-14-25(6)36(47(11)40(52)34(23(2)3)45-39(51)35(24(4)5)46(9)10)32(53-12)21-33(49)48-22-27(43-8)20-31(48)37(54-13)26(7)38(50)44-19-18-28-29(41)16-15-17-30(28)42/h15-17,23-27,31-32,34-37,43H,14,18-22H2,1-13H3,(H,44,50)(H,45,51)/t25-,26+,27-,31-,32+,34-,35-,36-,37+/m0/s1
AuxInfo	1/1/N:15,19,20,17,18,21,16,22,24,25,23,27,26,30,1,2,3,28,31,11,29,12,37,36,38,32,13,4,5,6,14,40,7,34,33,39,35,8,9,10,53,54,44,42,43,46,45,41,47,48,49,50,52,51/E:(2,3)(4,5)(9,10)(16,17)(29,30)(41,42)/F:m/E:m/rA:122cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNOOOOOOFFHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;s2d4;d3s4;;;;;;;s11s12;s11;;;;;;;;;;;;;;s4;s7;s15;s28;s8s16;s9;s10;s14s32;s17s18s33;s19s20s34;s21s30;s38;s29s39;s7s12s14;s8s31;s9s34;s13s22;s10s23s39;s24s25s33;d7;d8;d9;d10;s26s35;s27s40;s5;s6;s1;s2;s3;s11;s11;s12;s12;s13;s14;s15;s15;s15;s16;s16;s16;s17;s17;s17;s18;s18;s18;s19;s19;s19;s20;s20;s20;s21;s21;s21;s22;s22;s22;s23;s23;s23;s24;s24;s24;s25;s25;s25;s26;s26;s26;s27;s27;s27;s28;s28;s29;s29;s30;s30;s31;s31;s32;s33;s34;s35;s36;s37;s38;s39;s40;s42;s43;s44;/rC:-9.1191,-2.008,0;-9.0082,-1.0141,0;-8.308,-2.6017,0;-7.2832,-1.2017,0;-8.0944,-.608,0;-7.386,-2.2016,0;.4993,2.5426,0;-3.7332,-.5714,0;-2.4734,8.1361,0;-2.1037,5.7707,0;;1.3133,.9518,0;1.0015,0,0;-.3065,.9518,0;-4.7015,5.5347,0;-2.4132,-1.079,0;-4.7056,8.2667,0;-5.0737,9.6322,0;-.2396,7.0056,0;-.6077,8.371,0;-3.4666,3.6705,0;3.0202,-1.3182,0;-.6024,4.9069,0;-1.8415,9.5031,0;-3.3428,10.3669,0;-1.0933,-1.5866,0;-2.2317,1.8064,0;-6.3695,-.7955,0;-.3675,3.0413,0;-3.8347,5.036,0;-5.4557,-.3893,0;-2.8194,-.1652,0;-3.3402,8.6348,0;-1.6051,6.6375,0;-1.9056,.241,0;-4.207,9.1335,0;-1.1064,7.5043,0;-2.9679,4.5373,0;-2.1011,4.0386,0;-1.2343,3.54,0;.5008,1.5426,0;-4.5419,.0169,0;-2.4719,7.1361,0;2.7127,-.3666,0;-1.6024,4.9054,0;-2.8415,9.5016,0;1.3645,3.0439,0;-3.8383,-1.5659,0;-1.6081,8.6375,0;-3.1037,5.7691,0;-1.4994,-.6728,0;-1.733,2.6732,0;-7.9877,.3863,0;-6.579,-2.7922,0;-9.5769,-2.2091,0;-9.4117,-.7188,0;-8.3635,-3.0986,0;.0518,-.4973,0;-.4893,-.1031,0;1.5638,1.3845,0;1.7697,.7476,0;.9488,-.4972,0;-.5571,1.3845,0;-4.9508,5.1013,0;-4.4521,5.9681,0;-5.1349,5.784,0;-2.8701,-1.2821,0;-1.9563,-.8759,0;-2.2101,-1.5359,0;-5.139,8.516,0;-4.2722,8.0174,0;-4.955,7.8333,0;-5.3231,9.1988,0;-4.8244,10.0656,0;-5.5071,9.8815,0;.0097,7.439,0;-.4889,6.5722,0;.1938,6.7562,0;-.1743,8.1217,0;-1.0411,8.6204,0;-.3584,8.8044,0;-3.0332,3.4212,0;-3.9,3.9199,0;-3.7159,3.2371,0;2.5444,-1.4719,0;3.4959,-1.1644,0;3.1739,-1.7939,0;-.6032,5.4069,0;-.6017,4.4069,0;-.1024,4.9077,0;-1.8407,9.0031,0;-1.8423,10.0031,0;-1.3415,9.5039,0;-2.9102,10.6175,0;-3.7754,10.1162,0;-3.5935,10.7995,0;-1.5501,-1.7897,0;-.8902,-2.0435,0;-.6364,-1.3835,0;-1.7983,1.557,0;-2.6651,2.0557,0;-2.481,1.373,0;-6.1664,-1.2524,0;-6.5725,-.3386,0;-.6169,2.6079,0;-.1182,3.4747,0;-3.5853,5.4694,0;-4.084,4.6026,0;-5.2526,-.8462,0;-5.6588,.0676,0;-3.0225,.2917,0;-3.5895,8.2014,0;-1.1717,6.3881,0;-2.1087,.6979,0;-3.9576,9.5669,0;-1.5398,7.7536,0;-2.7185,4.9707,0;-2.3504,3.6052,0;-.985,3.9733,0;-4.4893,.5141,0;-2.9045,6.8855,0;3.0478,.0044,0;
Duplicates	CHEMBL5194369_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194250-0005194499/CHEMBL5194369_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194250-0005194499/CHEMBL5194369_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194250-0005194499/CHEMBL5194369_p0.sdf