CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5197470_p0 (2540343)

Formula C₃₉H₆₄FN₅O₈

MW 749.96

InChIKey RECDIZPQTQOCFM-ARAHAYNNNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 117

Number_Heavy_Atoms 53

Number_Rings 2

Number_Bonds 118

Rotat_Bonds 26

Unbranched_Chain 2

Chiral_Centers 10

ONatoms 13

HB_Donor 4

HB_Acceptor 6

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 8

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 13

Lipinski_Violations 2

XLogP3 0

XLogP 2.62

logP 4.1622

PSA 166.61

MR 206.023

ABS 0.17

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -416.99759

PM7_Total_Energy_ev -9414.87171

PM7_Electronic_Energy_ev -122535.62027

PM7_Dipole_Debye 6.54648

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.889

PM7_LUMO_Energy_ev 0.076

PM7_COSMO_Area_square_ang 659.29

PM7_COSMO_Volue_cubic_ang 1006.85

PM7_Electron_Affinity_ev -0.076

PM7_Ionization_Energy_ev 8.889

PM7_Energy_Gap_ev 8.965

PM7_Global_Hardness_ev 4.4825

PM7_Global_Softness_ev 0.22308979364194087

PM7_Chemical_Potential_ev -4.4065

PM7_Electronigativity_ev 4.4065

PM7_Back_Donation_Energy_ev -1.120625

PM7_Electrophilicity_ev 2.1658942833240378

OPENEYE_Name (2~{S})-2-[[(2~{R},3~{R})-3-[(2~{S},4~{S})-4-fluoro-1-[(3~{R},4~{S},5~{S})-3-methoxy-5-methyl-4-[methyl-[(2~{S})-3-methyl-2-[[(2~{S})-3-methyl-2-(methylamino)butanoyl]amino]butanoyl]amino]heptanoyl]pyrrolidin-2-yl]-3-methoxy-2-methyl-propanoyl]amino]-3-phenyl-propanoic acid

SMILES c1ccc(cc1)CC(C(=O)O)NC(=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)NC)C)OC)F)OC

Canonical_SMILES CN[C@H](C(=O)N[C@H](C(=O)N([C@H]([C@@H](CC(=O)N1C[C@H](C[C@H]1[C@@H]([C@H](C(=O)N[C@H](C(=O)O)Cc1ccccc1)C)OC)F)OC)[C@H](CC)C)C)C(C)C)C(C)C

InChI 1/C39H64FN5O8/c1-12-24(6)34(44(9)38(49)33(23(4)5)43-37(48)32(41-8)22(2)3)30(52-10)20-31(46)45-21-27(40)19-29(45)35(53-11)25(7)36(47)42-28(39(50)51)18-26-16-14-13-15-17-26/h13-17,22-25,27-30,32-35,41H,12,18-21H2,1-11H3,(H,42,47)(H,43,48)(H,50,51)/f/h42-43,50H

InChI_3D 1S/C39H64FN5O8/c1-12-24(6)34(44(9)38(49)33(23(4)5)43-37(48)32(41-8)22(2)3)30(52-10)20-31(46)45-21-27(40)19-29(45)35(53-11)25(7)36(47)42-28(39(50)51)18-26-16-14-13-15-17-26/h13-17,22-25,27-30,32-35,41H,12,18-21H2,1-11H3,(H,42,47)(H,43,48)(H,50,51)/t24-,25+,27-,28-,29-,30+,32-,33-,34-,35+/m0/s1

AuxInfo 1/1/N:16,18,19,20,21,22,17,23,24,26,25,29,1,2,3,4,5,27,12,28,13,35,36,37,30,6,14,33,15,39,7,31,32,38,34,8,9,10,11,53,43,42,41,44,40,45,46,47,48,49,50,52,51/E:(2,3)(4,5)(14,15)(16,17)(50,51)/F:16,18,19,20,21,22,17,23,24,26,25,29,1,2,3,4,5,27,12,28,13,35,36,37,30,6,14,33,15,39,7,31,32,38,34,8,9,10,11,53,43,42,41,44,40,45,46,47,48,50,49,52,51/E:(2,3)(4,5)(14,15)(16,17)/rA:117cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNOOOOOOOOFHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;;;;;;;s12s13;s12;;;;;;;;;;;;s6;s7;s16;s8s17;s9;s10;s11s27;s15s30;s18s19s31;s20s21s32;s22s29;s37;s28s38;s7s13s15;s9s32;s8s33;s23s31;s10s24s38;d7;d8;d9;d10;d11;s11;s25s34;s26s39;s14;s1;s2;s3;s4;s5;s12;s12;s13;s13;s14;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;s28;s28;s29;s29;s30;s31;s32;s33;s34;s35;s36;s37;s38;s39;s41;s42;s43;s50;/rC:-9.1203,-2.0183,0;-8.3133,-2.6089,0;-9.0181,-1.0235,0;-7.3948,-2.2006,0;-8.0995,-.6152,0;-7.2832,-1.2017,0;.4993,2.5426,0;-3.7332,-.5714,0;-2.4734,8.1361,0;-2.1037,5.7707,0;-5.8619,.5245,0;;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;-3.3428,10.3669,0;-.6024,4.9069,0;-1.0933,-1.5866,0;-2.2317,1.8064,0;-6.3695,-.7955,0;-.3675,3.0413,0;-3.8347,5.036,0;-2.8194,-.1652,0;-3.3402,8.6348,0;-1.6051,6.6375,0;-5.4557,-.3893,0;-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;-2.4719,7.1361,0;-4.5419,.0169,0;-2.8415,9.5016,0;-1.6024,4.9054,0;1.3645,3.0439,0;-3.8383,-1.5659,0;-1.6081,8.6375,0;-3.1037,5.7691,0;-6.8563,.6296,0;-5.2736,1.3331,0;-1.4994,-.6728,0;-1.733,2.6732,0;1.9793,-.2095,0;-9.5772,-2.2214,0;-8.3666,-3.1061,0;-9.4228,-.73,0;-6.9913,-2.496,0;-8.0484,-.1178,0;.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;-2.9102,10.6175,0;-3.7754,10.1162,0;-3.5935,10.7995,0;-.6032,5.4069,0;-.6017,4.4069,0;-.1024,4.9077,0;-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;-3.0225,.2917,0;-3.5895,8.2014,0;-1.1717,6.3881,0;-5.2526,-.8462,0;-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;-2.9045,6.8855,0;-4.4893,.5141,0;-2.3415,9.5024,0;-5.4767,1.79,0;

Duplicates CHEMBL5197470_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197250-0005197499/CHEMBL5197470_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197250-0005197499/CHEMBL5197470_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197250-0005197499/CHEMBL5197470_p0.sdf

Formula	C₃₉H₆₄FN₅O₈
MW	749.96
InChIKey	RECDIZPQTQOCFM-ARAHAYNNNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	117
Number_Heavy_Atoms	53
Number_Rings	2
Number_Bonds	118
Rotat_Bonds	26
Unbranched_Chain	2
Chiral_Centers	10
ONatoms	13
HB_Donor	4
HB_Acceptor	6
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	8
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	13
Lipinski_Violations	2
XLogP3	0
XLogP	2.62
logP	4.1622
PSA	166.61
MR	206.023
ABS	0.17
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-416.99759
PM7_Total_Energy_ev	-9414.87171
PM7_Electronic_Energy_ev	-122535.62027
PM7_Dipole_Debye	6.54648
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.889
PM7_LUMO_Energy_ev	0.076
PM7_COSMO_Area_square_ang	659.29
PM7_COSMO_Volue_cubic_ang	1006.85
PM7_Electron_Affinity_ev	-0.076
PM7_Ionization_Energy_ev	8.889
PM7_Energy_Gap_ev	8.965
PM7_Global_Hardness_ev	4.4825
PM7_Global_Softness_ev	0.22308979364194087
PM7_Chemical_Potential_ev	-4.4065
PM7_Electronigativity_ev	4.4065
PM7_Back_Donation_Energy_ev	-1.120625
PM7_Electrophilicity_ev	2.1658942833240378
OPENEYE_Name	(2~{S})-2-[[(2~{R},3~{R})-3-[(2~{S},4~{S})-4-fluoro-1-[(3~{R},4~{S},5~{S})-3-methoxy-5-methyl-4-[methyl-[(2~{S})-3-methyl-2-[[(2~{S})-3-methyl-2-(methylamino)butanoyl]amino]butanoyl]amino]heptanoyl]pyrrolidin-2-yl]-3-methoxy-2-methyl-propanoyl]amino]-3-phenyl-propanoic acid
SMILES	c1ccc(cc1)CC(C(=O)O)NC(=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)NC)C)OC)F)OC
Canonical_SMILES	CN[C@H](C(=O)N[C@H](C(=O)N([C@H]([C@@H](CC(=O)N1C[C@H](C[C@H]1[C@@H]([C@H](C(=O)N[C@H](C(=O)O)Cc1ccccc1)C)OC)F)OC)[C@H](CC)C)C)C(C)C)C(C)C
InChI	1/C39H64FN5O8/c1-12-24(6)34(44(9)38(49)33(23(4)5)43-37(48)32(41-8)22(2)3)30(52-10)20-31(46)45-21-27(40)19-29(45)35(53-11)25(7)36(47)42-28(39(50)51)18-26-16-14-13-15-17-26/h13-17,22-25,27-30,32-35,41H,12,18-21H2,1-11H3,(H,42,47)(H,43,48)(H,50,51)/f/h42-43,50H
InChI_3D	1S/C39H64FN5O8/c1-12-24(6)34(44(9)38(49)33(23(4)5)43-37(48)32(41-8)22(2)3)30(52-10)20-31(46)45-21-27(40)19-29(45)35(53-11)25(7)36(47)42-28(39(50)51)18-26-16-14-13-15-17-26/h13-17,22-25,27-30,32-35,41H,12,18-21H2,1-11H3,(H,42,47)(H,43,48)(H,50,51)/t24-,25+,27-,28-,29-,30+,32-,33-,34-,35+/m0/s1
AuxInfo	1/1/N:16,18,19,20,21,22,17,23,24,26,25,29,1,2,3,4,5,27,12,28,13,35,36,37,30,6,14,33,15,39,7,31,32,38,34,8,9,10,11,53,43,42,41,44,40,45,46,47,48,49,50,52,51/E:(2,3)(4,5)(14,15)(16,17)(50,51)/F:16,18,19,20,21,22,17,23,24,26,25,29,1,2,3,4,5,27,12,28,13,35,36,37,30,6,14,33,15,39,7,31,32,38,34,8,9,10,11,53,43,42,41,44,40,45,46,47,48,50,49,52,51/E:(2,3)(4,5)(14,15)(16,17)/rA:117cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNOOOOOOOOFHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;;;;;;;s12s13;s12;;;;;;;;;;;;s6;s7;s16;s8s17;s9;s10;s11s27;s15s30;s18s19s31;s20s21s32;s22s29;s37;s28s38;s7s13s15;s9s32;s8s33;s23s31;s10s24s38;d7;d8;d9;d10;d11;s11;s25s34;s26s39;s14;s1;s2;s3;s4;s5;s12;s12;s13;s13;s14;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;s28;s28;s29;s29;s30;s31;s32;s33;s34;s35;s36;s37;s38;s39;s41;s42;s43;s50;/rC:-9.1203,-2.0183,0;-8.3133,-2.6089,0;-9.0181,-1.0235,0;-7.3948,-2.2006,0;-8.0995,-.6152,0;-7.2832,-1.2017,0;.4993,2.5426,0;-3.7332,-.5714,0;-2.4734,8.1361,0;-2.1037,5.7707,0;-5.8619,.5245,0;;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;-3.3428,10.3669,0;-.6024,4.9069,0;-1.0933,-1.5866,0;-2.2317,1.8064,0;-6.3695,-.7955,0;-.3675,3.0413,0;-3.8347,5.036,0;-2.8194,-.1652,0;-3.3402,8.6348,0;-1.6051,6.6375,0;-5.4557,-.3893,0;-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;-2.4719,7.1361,0;-4.5419,.0169,0;-2.8415,9.5016,0;-1.6024,4.9054,0;1.3645,3.0439,0;-3.8383,-1.5659,0;-1.6081,8.6375,0;-3.1037,5.7691,0;-6.8563,.6296,0;-5.2736,1.3331,0;-1.4994,-.6728,0;-1.733,2.6732,0;1.9793,-.2095,0;-9.5772,-2.2214,0;-8.3666,-3.1061,0;-9.4228,-.73,0;-6.9913,-2.496,0;-8.0484,-.1178,0;.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;-2.9102,10.6175,0;-3.7754,10.1162,0;-3.5935,10.7995,0;-.6032,5.4069,0;-.6017,4.4069,0;-.1024,4.9077,0;-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;-3.0225,.2917,0;-3.5895,8.2014,0;-1.1717,6.3881,0;-5.2526,-.8462,0;-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;-2.9045,6.8855,0;-4.4893,.5141,0;-2.3415,9.5024,0;-5.4767,1.79,0;
Duplicates	CHEMBL5197470_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197250-0005197499/CHEMBL5197470_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197250-0005197499/CHEMBL5197470_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197250-0005197499/CHEMBL5197470_p0.sdf