CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL109429 (10131)

Formula C₄₀H₆₄N₈O₇

MW 769

InChIKey HQWUNRFDHMRGJE-BCHWJBCFNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 119

Number_Heavy_Atoms 55

Number_Rings 2

Number_Bonds 120

Rotat_Bonds 28

Unbranched_Chain 2

Chiral_Centers 6

ONatoms 15

HB_Donor 7

HB_Acceptor 8

OpenEye_HB_Donors 8

OpenEye_HB_Acceptors 8

Lipinski_HB_Donors 7

Lipinski_HB_Acceptors 15

Lipinski_Violations 3

XLogP3 0

XLogP 4.09

logP 5.8563

PSA 226.76

MR 213.134

ABS 0.17

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -358.40461

PM7_Total_Energy_ev -9337.98493

PM7_Electronic_Energy_ev -124218.51829

PM7_Dipole_Debye 5.91931

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.214

PM7_LUMO_Energy_ev -0.473

PM7_COSMO_Area_square_ang 720.29

PM7_COSMO_Volue_cubic_ang 1008.8

PM7_Electron_Affinity_ev 0.473

PM7_Ionization_Energy_ev 9.214

PM7_Energy_Gap_ev 8.741

PM7_Global_Hardness_ev 4.3705

PM7_Global_Softness_ev 0.22880677268047134

PM7_Chemical_Potential_ev -4.8435

PM7_Electronigativity_ev 4.8435

PM7_Back_Donation_Energy_ev -1.092625

PM7_Electrophilicity_ev 2.6838453552225148

OPENEYE_Name ~{tert}-butyl ~{N}-[(1~{S})-2-[[2-[[(1~{S},2~{S},4~{S})-4-[[(1~{S},2~{S})-1-[(4-amino-2-methyl-pyrimidin-5-yl)methylcarbamoyl]-2-methyl-butyl]carbamoyl]-2-hydroxy-1-isobutyl-5-methyl-hexyl]amino]-2-oxo-ethyl]amino]-1-benzyl-2-oxo-ethyl]carbamate

SMILES c1ccc(cc1)CC(C(=O)NCC(=O)NC(CC(C)C)C(CC(C(=O)NC(C(=O)NCc2cnc(nc2N)C)C(C)CC)C(C)C)O)NC(=O)OC(C)(C)C

Canonical_SMILES CC[C@@H]([C@@H](C(=O)NCc1cnc(nc1N)C)NC(=O)[C@H](C(C)C)C[C@@H]([C@@H](NC(=O)CNC(=O)[C@H](Cc1ccccc1)NC(=O)OC(C)(C)C)CC(C)C)O)C

InChI 1/C40H64N8O7/c1-11-25(6)34(38(53)43-21-28-20-42-26(7)45-35(28)41)48-36(51)29(24(4)5)19-32(49)30(17-23(2)3)46-33(50)22-44-37(52)31(18-27-15-13-12-14-16-27)47-39(54)55-40(8,9)10/h12-16,20,23-25,29-32,34,49H,11,17-19,21-22H2,1-10H3,(H,43,53)(H,44,52)(H,46,50)(H,47,54)(H,48,51)(H2,41,42,45)/f/h43-44,46-48H,41H2

InChI_3D 1S/C40H64N8O7/c1-11-25(6)34(38(53)43-21-28-20-42-26(7)45-35(28)41)48-36(51)29(24(4)5)19-32(49)30(17-23(2)3)46-33(50)22-44-37(52)31(18-27-15-13-12-14-16-27)47-39(54)55-40(8,9)10/h12-16,20,23-25,29-32,34,49H,11,17-19,21-22H2,1-10H3,(H,43,53)(H,44,52)(H,46,50)(H,47,54)(H,48,51)(H2,41,42,45)/t25-,29-,30-,31-,32-,34-/m0/s1

AuxInfo 1/1/N:17,18,19,20,21,22,16,23,24,25,29,1,2,3,4,5,31,26,30,6,27,28,35,36,37,10,7,8,32,38,34,39,11,33,9,12,14,13,15,40,43,41,44,45,42,47,48,46,54,49,50,52,51,53,55/E:(2,3)(4,5)(8,9,10)(13,14)(15,16)/F:m/E:m/rA:119cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNNNOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;d4s5;d6;s8;;;;;;;s10;;;;;;;;;;s7;s8;s11;s17;;;s12s30;s13;s14s26;s18s19s31;s20s21s32;s22s29s33;s31;s30s38;s23s24s25;s6d10;d9s10;s9;s13s27;s14s28;s12s33;s11s38;s15s34;d11;d12;d13;d14;d15;s39;s15s40;s1;s2;s3;s4;s5;s6;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;s27;s27;s28;s28;s29;s29;s30;s30;s31;s31;s32;s33;s34;s35;s36;s37;s38;s39;s43;s43;s44;s45;s46;s47;s48;s54;/rC:5.7064,2.8494,0;4.7064,2.8451,0;6.2077,3.7147,0;4.2026,3.7149,0;5.7039,4.5845,0;0,1.0051,0;4.6988,4.589,0;;.8674,-.4976,0;1.7348,1.0051,0;.3617,3.0986,0;-3.4651,.7273,0;-2.5974,-.5036,0;2.091,5.101,0;2.954,7.3342,0;2.6023,1.5026,0;-6.0587,-2.5084,0;-1.5074,5.328,0;-2.8739,5.6922,0;-5.3328,1.9567,0;-5.697,.5902,0;-3.8269,-2.3713,0;3.4504,9.933,0;3.8183,8.5675,0;2.0849,9.5651,0;3.8217,6.1034,0;-.8653,-.5012,0;1.2271,3.5998,0;-5.1934,-2.0072,0;-3.101,2.0938,0;-1.8715,3.9615,0;-3.9663,1.5926,0;-3.4627,-1.0048,0;2.9564,5.6022,0;-2.3727,4.8269,0;-4.8316,1.0914,0;-4.328,-1.506,0;-1.3703,3.0962,0;-2.2356,2.595,0;2.9516,9.0663,0;.8674,1.5126,0;1.7348,0,0;.8674,-1.4976,0;-1.7307,-1.0024,0;2.0924,4.101,0;-3.9639,-.1395,0;-.505,3.5974,0;2.4552,6.4675,0;.3631,2.0986,0;-2.4651,.7286,0;-2.5988,.4964,0;1.2243,5.5998,0;3.954,7.3356,0;-1.7344,1.7297,0;2.4528,8.1996,0;5.957,2.4167,0;4.4576,2.4114,0;6.7077,3.7146,0;3.7026,3.7127,0;5.9546,5.0171,0;-.4337,1.2538,0;2.3535,1.9363,0;3.036,1.7513,0;2.851,1.0689,0;-5.8081,-2.941,0;-6.3093,-2.0757,0;-6.4914,-2.759,0;-1.758,5.7607,0;-1.2568,4.8954,0;-1.0747,5.5786,0;-2.4412,5.9428,0;-3.3066,5.4416,0;-3.1245,6.1249,0;-5.7655,1.7061,0;-4.9002,2.2073,0;-5.5834,2.3894,0;-5.9476,1.0229,0;-5.4464,.1575,0;-6.1296,.3396,0;-3.3942,-2.1207,0;-4.2595,-2.6219,0;-3.5763,-2.804,0;3.017,10.1824,0;3.8837,9.6836,0;3.6998,10.3663,0;4.0677,9.0008,0;3.5689,8.1341,0;4.2516,8.3181,0;1.8355,9.1317,0;2.3343,9.9984,0;1.6515,9.8145,0;3.5711,6.536,0;4.2544,6.354,0;-1.1159,-.0685,0;-.6147,-.9339,0;.9765,4.0324,0;1.4777,3.1671,0;-5.444,-1.5745,0;-4.9428,-2.4398,0;-2.8504,1.6611,0;-3.3516,2.5265,0;-2.3042,3.7109,0;-1.4388,4.2121,0;-4.2169,2.0253,0;-3.2121,-1.4375,0;3.207,5.1695,0;-2.8054,4.5763,0;-4.581,.6587,0;-4.5786,-1.0733,0;-1.1197,2.6635,0;-2.4862,3.0277,0;1.3004,-1.7476,0;.4344,-1.7476,0;-1.73,-1.5024,0;2.5258,3.8516,0;-4.4639,-.1401,0;-.5057,4.0974,0;1.9552,6.4668,0;-1.2344,1.7303,0;

Duplicates CHEMBL109429

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109250-0000109499/CHEMBL109429.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109250-0000109499/CHEMBL109429.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109250-0000109499/CHEMBL109429.sdf

Formula	C₄₀H₆₄N₈O₇
MW	769
InChIKey	HQWUNRFDHMRGJE-BCHWJBCFNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	119
Number_Heavy_Atoms	55
Number_Rings	2
Number_Bonds	120
Rotat_Bonds	28
Unbranched_Chain	2
Chiral_Centers	6
ONatoms	15
HB_Donor	7
HB_Acceptor	8
OpenEye_HB_Donors	8
OpenEye_HB_Acceptors	8
Lipinski_HB_Donors	7
Lipinski_HB_Acceptors	15
Lipinski_Violations	3
XLogP3	0
XLogP	4.09
logP	5.8563
PSA	226.76
MR	213.134
ABS	0.17
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-358.40461
PM7_Total_Energy_ev	-9337.98493
PM7_Electronic_Energy_ev	-124218.51829
PM7_Dipole_Debye	5.91931
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.214
PM7_LUMO_Energy_ev	-0.473
PM7_COSMO_Area_square_ang	720.29
PM7_COSMO_Volue_cubic_ang	1008.8
PM7_Electron_Affinity_ev	0.473
PM7_Ionization_Energy_ev	9.214
PM7_Energy_Gap_ev	8.741
PM7_Global_Hardness_ev	4.3705
PM7_Global_Softness_ev	0.22880677268047134
PM7_Chemical_Potential_ev	-4.8435
PM7_Electronigativity_ev	4.8435
PM7_Back_Donation_Energy_ev	-1.092625
PM7_Electrophilicity_ev	2.6838453552225148
OPENEYE_Name	~{tert}-butyl ~{N}-[(1~{S})-2-[[2-[[(1~{S},2~{S},4~{S})-4-[[(1~{S},2~{S})-1-[(4-amino-2-methyl-pyrimidin-5-yl)methylcarbamoyl]-2-methyl-butyl]carbamoyl]-2-hydroxy-1-isobutyl-5-methyl-hexyl]amino]-2-oxo-ethyl]amino]-1-benzyl-2-oxo-ethyl]carbamate
SMILES	c1ccc(cc1)CC(C(=O)NCC(=O)NC(CC(C)C)C(CC(C(=O)NC(C(=O)NCc2cnc(nc2N)C)C(C)CC)C(C)C)O)NC(=O)OC(C)(C)C
Canonical_SMILES	CC[C@@H]([C@@H](C(=O)NCc1cnc(nc1N)C)NC(=O)[C@H](C(C)C)C[C@@H]([C@@H](NC(=O)CNC(=O)[C@H](Cc1ccccc1)NC(=O)OC(C)(C)C)CC(C)C)O)C
InChI	1/C40H64N8O7/c1-11-25(6)34(38(53)43-21-28-20-42-26(7)45-35(28)41)48-36(51)29(24(4)5)19-32(49)30(17-23(2)3)46-33(50)22-44-37(52)31(18-27-15-13-12-14-16-27)47-39(54)55-40(8,9)10/h12-16,20,23-25,29-32,34,49H,11,17-19,21-22H2,1-10H3,(H,43,53)(H,44,52)(H,46,50)(H,47,54)(H,48,51)(H2,41,42,45)/f/h43-44,46-48H,41H2
InChI_3D	1S/C40H64N8O7/c1-11-25(6)34(38(53)43-21-28-20-42-26(7)45-35(28)41)48-36(51)29(24(4)5)19-32(49)30(17-23(2)3)46-33(50)22-44-37(52)31(18-27-15-13-12-14-16-27)47-39(54)55-40(8,9)10/h12-16,20,23-25,29-32,34,49H,11,17-19,21-22H2,1-10H3,(H,43,53)(H,44,52)(H,46,50)(H,47,54)(H,48,51)(H2,41,42,45)/t25-,29-,30-,31-,32-,34-/m0/s1
AuxInfo	1/1/N:17,18,19,20,21,22,16,23,24,25,29,1,2,3,4,5,31,26,30,6,27,28,35,36,37,10,7,8,32,38,34,39,11,33,9,12,14,13,15,40,43,41,44,45,42,47,48,46,54,49,50,52,51,53,55/E:(2,3)(4,5)(8,9,10)(13,14)(15,16)/F:m/E:m/rA:119cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNNNOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;d4s5;d6;s8;;;;;;;s10;;;;;;;;;;s7;s8;s11;s17;;;s12s30;s13;s14s26;s18s19s31;s20s21s32;s22s29s33;s31;s30s38;s23s24s25;s6d10;d9s10;s9;s13s27;s14s28;s12s33;s11s38;s15s34;d11;d12;d13;d14;d15;s39;s15s40;s1;s2;s3;s4;s5;s6;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;s27;s27;s28;s28;s29;s29;s30;s30;s31;s31;s32;s33;s34;s35;s36;s37;s38;s39;s43;s43;s44;s45;s46;s47;s48;s54;/rC:5.7064,2.8494,0;4.7064,2.8451,0;6.2077,3.7147,0;4.2026,3.7149,0;5.7039,4.5845,0;0,1.0051,0;4.6988,4.589,0;;.8674,-.4976,0;1.7348,1.0051,0;.3617,3.0986,0;-3.4651,.7273,0;-2.5974,-.5036,0;2.091,5.101,0;2.954,7.3342,0;2.6023,1.5026,0;-6.0587,-2.5084,0;-1.5074,5.328,0;-2.8739,5.6922,0;-5.3328,1.9567,0;-5.697,.5902,0;-3.8269,-2.3713,0;3.4504,9.933,0;3.8183,8.5675,0;2.0849,9.5651,0;3.8217,6.1034,0;-.8653,-.5012,0;1.2271,3.5998,0;-5.1934,-2.0072,0;-3.101,2.0938,0;-1.8715,3.9615,0;-3.9663,1.5926,0;-3.4627,-1.0048,0;2.9564,5.6022,0;-2.3727,4.8269,0;-4.8316,1.0914,0;-4.328,-1.506,0;-1.3703,3.0962,0;-2.2356,2.595,0;2.9516,9.0663,0;.8674,1.5126,0;1.7348,0,0;.8674,-1.4976,0;-1.7307,-1.0024,0;2.0924,4.101,0;-3.9639,-.1395,0;-.505,3.5974,0;2.4552,6.4675,0;.3631,2.0986,0;-2.4651,.7286,0;-2.5988,.4964,0;1.2243,5.5998,0;3.954,7.3356,0;-1.7344,1.7297,0;2.4528,8.1996,0;5.957,2.4167,0;4.4576,2.4114,0;6.7077,3.7146,0;3.7026,3.7127,0;5.9546,5.0171,0;-.4337,1.2538,0;2.3535,1.9363,0;3.036,1.7513,0;2.851,1.0689,0;-5.8081,-2.941,0;-6.3093,-2.0757,0;-6.4914,-2.759,0;-1.758,5.7607,0;-1.2568,4.8954,0;-1.0747,5.5786,0;-2.4412,5.9428,0;-3.3066,5.4416,0;-3.1245,6.1249,0;-5.7655,1.7061,0;-4.9002,2.2073,0;-5.5834,2.3894,0;-5.9476,1.0229,0;-5.4464,.1575,0;-6.1296,.3396,0;-3.3942,-2.1207,0;-4.2595,-2.6219,0;-3.5763,-2.804,0;3.017,10.1824,0;3.8837,9.6836,0;3.6998,10.3663,0;4.0677,9.0008,0;3.5689,8.1341,0;4.2516,8.3181,0;1.8355,9.1317,0;2.3343,9.9984,0;1.6515,9.8145,0;3.5711,6.536,0;4.2544,6.354,0;-1.1159,-.0685,0;-.6147,-.9339,0;.9765,4.0324,0;1.4777,3.1671,0;-5.444,-1.5745,0;-4.9428,-2.4398,0;-2.8504,1.6611,0;-3.3516,2.5265,0;-2.3042,3.7109,0;-1.4388,4.2121,0;-4.2169,2.0253,0;-3.2121,-1.4375,0;3.207,5.1695,0;-2.8054,4.5763,0;-4.581,.6587,0;-4.5786,-1.0733,0;-1.1197,2.6635,0;-2.4862,3.0277,0;1.3004,-1.7476,0;.4344,-1.7476,0;-1.73,-1.5024,0;2.5258,3.8516,0;-4.4639,-.1401,0;-.5057,4.0974,0;1.9552,6.4668,0;-1.2344,1.7303,0;
Duplicates	CHEMBL109429
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109250-0000109499/CHEMBL109429.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109250-0000109499/CHEMBL109429.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109250-0000109499/CHEMBL109429.sdf