CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL111515 (12550)

Formula C₄₁H₆₆N₈O₇

MW 783.02

InChIKey OWXQDSNBNKFMJU-JMRKNKGSNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 122

Number_Heavy_Atoms 56

Number_Rings 2

Number_Bonds 123

Rotat_Bonds 29

Unbranched_Chain 3

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 4.52

logP 6.2464

PSA 226.76

MR 217.941

ABS 0.17

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -374.49782

PM7_Total_Energy_ev -9488.17484

PM7_Electronic_Energy_ev -133208.42719

PM7_Dipole_Debye 4.73686

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.343

PM7_LUMO_Energy_ev -0.25

PM7_COSMO_Area_square_ang 671.6

PM7_COSMO_Volue_cubic_ang 1043.69

PM7_Electron_Affinity_ev 0.25

PM7_Ionization_Energy_ev 9.343

PM7_Energy_Gap_ev 9.093

PM7_Global_Hardness_ev 4.5465

PM7_Global_Softness_ev 0.2199494116353239

PM7_Chemical_Potential_ev -4.7965

PM7_Electronigativity_ev 4.7965

PM7_Back_Donation_Energy_ev -1.136625

PM7_Electrophilicity_ev 2.530123419113604

OPENEYE_Name ~{tert}-butyl ~{N}-[(1~{S})-2-[[3-[[(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]-3-oxo-propyl]amino]-1-benzyl-2-oxo-ethyl]carbamate

SMILES c1ccc(cc1)CC(C(=O)NCCC(=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)CCNC(=O)[C@H](Cc1ccccc1)NC(=O)OC(C)(C)C)CC(C)C)O)C

InChI 1/C41H66N8O7/c1-11-26(6)35(39(54)45-23-29-22-44-27(7)46-36(29)42)49-37(52)30(25(4)5)21-33(50)31(19-24(2)3)47-34(51)17-18-43-38(53)32(20-28-15-13-12-14-16-28)48-40(55)56-41(8,9)10/h12-16,22,24-26,30-33,35,50H,11,17-21,23H2,1-10H3,(H,43,53)(H,45,54)(H,47,51)(H,48,55)(H,49,52)(H2,42,44,46)/f/h43,45,47-49H,42H2

InChI_3D 1S/C41H66N8O7/c1-11-26(6)35(39(54)45-23-29-22-44-27(7)46-36(29)42)49-37(52)30(25(4)5)21-33(50)31(19-24(2)3)47-34(51)17-18-43-38(53)32(20-28-15-13-12-14-16-28)48-40(55)56-41(8,9)10/h12-16,22,24-26,30-33,35,50H,11,17-21,23H2,1-10H3,(H,43,53)(H,45,54)(H,47,51)(H,48,55)(H,49,52)(H2,42,44,46)/t26-,30-,31-,32-,33-,35-/m0/s1

AuxInfo 1/1/N:17,18,19,20,21,22,16,23,24,25,29,1,2,3,4,5,28,32,31,26,30,6,27,36,37,38,10,7,8,33,39,35,40,11,34,9,12,14,13,15,41,44,46,42,45,43,48,49,47,55,50,51,53,52,54,56/E:(2,3)(4,5)(8,9,10)(13,14)(15,16)/F:m/E:m/rA:122cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNNNOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;d4s5;d6;s8;;;;;;;s10;;;;;;;;;;s7;s8;s11;s17;;;s28;s12s30;s13;s14s26;s18s19s31;s20s21s33;s22s29s34;s31;s30s39;s23s24s25;s6d10;d9s10;s9;s13s27;s14s32;s12s34;s11s39;s15s35;d11;d12;d13;d14;d15;s40;s15s41;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;s32;s33;s34;s35;s36;s37;s38;s39;s40;s44;s44;s45;s46;s47;s48;s49;s55;/rC:-7.2829,7.761,0;-6.4176,7.2597,0;-7.2872,8.761,0;-5.5478,7.7635,0;-6.4173,9.2648,0;0,1.0051,0;-5.5432,8.7686,0;;.8674,-.4976,0;1.7348,1.0051,0;-2.0217,4.4523,0;-4.1141,.3514,0;-3.2464,-.8795,0;-3.0265,7.9151,0;-2.6637,10.2816,0;2.6023,1.5026,0;-6.7077,-2.8843,0;.2126,2.8573,0;.5767,4.2239,0;-5.9818,1.5808,0;-6.346,.2143,0;-4.4759,-2.7472,0;-.065,9.7852,0;-1.4305,9.4173,0;-.4329,11.1507,0;-4.0289,9.6457,0;-1.5143,-.8771,0;-2.5229,5.3177,0;-5.8424,-2.3831,0;-3.75,1.7179,0;-1.154,3.2215,0;-3.0241,6.183,0;-4.6153,1.2167,0;-4.1117,-1.3807,0;-3.5277,8.7804,0;-.2886,3.7227,0;-5.4806,.7155,0;-4.977,-1.8819,0;-2.0193,2.7203,0;-2.8846,2.2191,0;-.9317,10.284,0;.8674,1.5126,0;1.7348,0,0;.8674,-1.4976,0;-2.3797,-1.3783,0;-3.5253,7.0483,0;-4.6129,-.5154,0;-2.5205,3.5856,0;-2.6624,9.2816,0;-1.0217,4.4537,0;-3.1141,.3527,0;-3.2478,.1205,0;-2.0265,7.9164,0;-3.5305,10.7804,0;-2.3834,1.3538,0;-1.7984,10.7828,0;-7.7156,7.5104,0;-6.4176,6.7597,0;-7.7209,9.0098,0;-5.1151,7.5128,0;-6.4195,9.7648,0;-.4337,1.2538,0;2.3535,1.9363,0;3.036,1.7513,0;2.851,1.0689,0;-6.4571,-3.3169,0;-6.9583,-2.4516,0;-7.1404,-3.1349,0;.6452,3.1079,0;-.2201,2.6067,0;.4632,2.4247,0;.8273,3.7912,0;.3261,4.6565,0;1.0094,4.4745,0;-6.4145,1.3302,0;-5.5492,1.8314,0;-6.2324,2.0135,0;-6.5966,.647,0;-6.0954,-.2184,0;-6.7786,-.0363,0;-4.0432,-2.4966,0;-4.9085,-2.9978,0;-4.2253,-3.1799,0;.1844,10.2185,0;-.3144,9.3518,0;.3684,9.5358,0;-.9971,9.1679,0;-1.8638,9.6667,0;-1.6799,8.9839,0;-.8662,11.4001,0;.0005,10.9013,0;-.1835,11.5841,0;-3.5962,9.8963,0;-4.2795,10.0784,0;-1.7649,-.4444,0;-1.2637,-1.3098,0;-2.0902,5.5683,0;-2.9556,5.0671,0;-6.093,-1.9504,0;-5.5918,-2.8157,0;-3.4994,1.2852,0;-4.0006,2.1506,0;-1.4046,3.6542,0;-.9034,2.7888,0;-2.5914,6.4336,0;-3.4568,5.9324,0;-4.8659,1.6494,0;-3.8611,-1.8134,0;-3.9604,8.5298,0;-.5392,4.1553,0;-5.23,.2828,0;-5.2276,-1.4492,0;-1.7687,2.2876,0;-3.1352,2.6518,0;1.3004,-1.7476,0;.4344,-1.7476,0;-2.379,-1.8783,0;-4.0253,7.0476,0;-5.1129,-.516,0;-3.0205,3.5849,0;-2.229,9.0322,0;-1.8834,1.3544,0;

Duplicates CHEMBL111515

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111500-0000111749/CHEMBL111515.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111500-0000111749/CHEMBL111515.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111500-0000111749/CHEMBL111515.sdf

Formula	C₄₁H₆₆N₈O₇
MW	783.02
InChIKey	OWXQDSNBNKFMJU-JMRKNKGSNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	122
Number_Heavy_Atoms	56
Number_Rings	2
Number_Bonds	123
Rotat_Bonds	29
Unbranched_Chain	3
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	4.52
logP	6.2464
PSA	226.76
MR	217.941
ABS	0.17
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-374.49782
PM7_Total_Energy_ev	-9488.17484
PM7_Electronic_Energy_ev	-133208.42719
PM7_Dipole_Debye	4.73686
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.343
PM7_LUMO_Energy_ev	-0.25
PM7_COSMO_Area_square_ang	671.6
PM7_COSMO_Volue_cubic_ang	1043.69
PM7_Electron_Affinity_ev	0.25
PM7_Ionization_Energy_ev	9.343
PM7_Energy_Gap_ev	9.093
PM7_Global_Hardness_ev	4.5465
PM7_Global_Softness_ev	0.2199494116353239
PM7_Chemical_Potential_ev	-4.7965
PM7_Electronigativity_ev	4.7965
PM7_Back_Donation_Energy_ev	-1.136625
PM7_Electrophilicity_ev	2.530123419113604
OPENEYE_Name	~{tert}-butyl ~{N}-[(1~{S})-2-[[3-[[(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]-3-oxo-propyl]amino]-1-benzyl-2-oxo-ethyl]carbamate
SMILES	c1ccc(cc1)CC(C(=O)NCCC(=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)CCNC(=O)[C@H](Cc1ccccc1)NC(=O)OC(C)(C)C)CC(C)C)O)C
InChI	1/C41H66N8O7/c1-11-26(6)35(39(54)45-23-29-22-44-27(7)46-36(29)42)49-37(52)30(25(4)5)21-33(50)31(19-24(2)3)47-34(51)17-18-43-38(53)32(20-28-15-13-12-14-16-28)48-40(55)56-41(8,9)10/h12-16,22,24-26,30-33,35,50H,11,17-21,23H2,1-10H3,(H,43,53)(H,45,54)(H,47,51)(H,48,55)(H,49,52)(H2,42,44,46)/f/h43,45,47-49H,42H2
InChI_3D	1S/C41H66N8O7/c1-11-26(6)35(39(54)45-23-29-22-44-27(7)46-36(29)42)49-37(52)30(25(4)5)21-33(50)31(19-24(2)3)47-34(51)17-18-43-38(53)32(20-28-15-13-12-14-16-28)48-40(55)56-41(8,9)10/h12-16,22,24-26,30-33,35,50H,11,17-21,23H2,1-10H3,(H,43,53)(H,45,54)(H,47,51)(H,48,55)(H,49,52)(H2,42,44,46)/t26-,30-,31-,32-,33-,35-/m0/s1
AuxInfo	1/1/N:17,18,19,20,21,22,16,23,24,25,29,1,2,3,4,5,28,32,31,26,30,6,27,36,37,38,10,7,8,33,39,35,40,11,34,9,12,14,13,15,41,44,46,42,45,43,48,49,47,55,50,51,53,52,54,56/E:(2,3)(4,5)(8,9,10)(13,14)(15,16)/F:m/E:m/rA:122cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNNNOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;d4s5;d6;s8;;;;;;;s10;;;;;;;;;;s7;s8;s11;s17;;;s28;s12s30;s13;s14s26;s18s19s31;s20s21s33;s22s29s34;s31;s30s39;s23s24s25;s6d10;d9s10;s9;s13s27;s14s32;s12s34;s11s39;s15s35;d11;d12;d13;d14;d15;s40;s15s41;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;s32;s33;s34;s35;s36;s37;s38;s39;s40;s44;s44;s45;s46;s47;s48;s49;s55;/rC:-7.2829,7.761,0;-6.4176,7.2597,0;-7.2872,8.761,0;-5.5478,7.7635,0;-6.4173,9.2648,0;0,1.0051,0;-5.5432,8.7686,0;;.8674,-.4976,0;1.7348,1.0051,0;-2.0217,4.4523,0;-4.1141,.3514,0;-3.2464,-.8795,0;-3.0265,7.9151,0;-2.6637,10.2816,0;2.6023,1.5026,0;-6.7077,-2.8843,0;.2126,2.8573,0;.5767,4.2239,0;-5.9818,1.5808,0;-6.346,.2143,0;-4.4759,-2.7472,0;-.065,9.7852,0;-1.4305,9.4173,0;-.4329,11.1507,0;-4.0289,9.6457,0;-1.5143,-.8771,0;-2.5229,5.3177,0;-5.8424,-2.3831,0;-3.75,1.7179,0;-1.154,3.2215,0;-3.0241,6.183,0;-4.6153,1.2167,0;-4.1117,-1.3807,0;-3.5277,8.7804,0;-.2886,3.7227,0;-5.4806,.7155,0;-4.977,-1.8819,0;-2.0193,2.7203,0;-2.8846,2.2191,0;-.9317,10.284,0;.8674,1.5126,0;1.7348,0,0;.8674,-1.4976,0;-2.3797,-1.3783,0;-3.5253,7.0483,0;-4.6129,-.5154,0;-2.5205,3.5856,0;-2.6624,9.2816,0;-1.0217,4.4537,0;-3.1141,.3527,0;-3.2478,.1205,0;-2.0265,7.9164,0;-3.5305,10.7804,0;-2.3834,1.3538,0;-1.7984,10.7828,0;-7.7156,7.5104,0;-6.4176,6.7597,0;-7.7209,9.0098,0;-5.1151,7.5128,0;-6.4195,9.7648,0;-.4337,1.2538,0;2.3535,1.9363,0;3.036,1.7513,0;2.851,1.0689,0;-6.4571,-3.3169,0;-6.9583,-2.4516,0;-7.1404,-3.1349,0;.6452,3.1079,0;-.2201,2.6067,0;.4632,2.4247,0;.8273,3.7912,0;.3261,4.6565,0;1.0094,4.4745,0;-6.4145,1.3302,0;-5.5492,1.8314,0;-6.2324,2.0135,0;-6.5966,.647,0;-6.0954,-.2184,0;-6.7786,-.0363,0;-4.0432,-2.4966,0;-4.9085,-2.9978,0;-4.2253,-3.1799,0;.1844,10.2185,0;-.3144,9.3518,0;.3684,9.5358,0;-.9971,9.1679,0;-1.8638,9.6667,0;-1.6799,8.9839,0;-.8662,11.4001,0;.0005,10.9013,0;-.1835,11.5841,0;-3.5962,9.8963,0;-4.2795,10.0784,0;-1.7649,-.4444,0;-1.2637,-1.3098,0;-2.0902,5.5683,0;-2.9556,5.0671,0;-6.093,-1.9504,0;-5.5918,-2.8157,0;-3.4994,1.2852,0;-4.0006,2.1506,0;-1.4046,3.6542,0;-.9034,2.7888,0;-2.5914,6.4336,0;-3.4568,5.9324,0;-4.8659,1.6494,0;-3.8611,-1.8134,0;-3.9604,8.5298,0;-.5392,4.1553,0;-5.23,.2828,0;-5.2276,-1.4492,0;-1.7687,2.2876,0;-3.1352,2.6518,0;1.3004,-1.7476,0;.4344,-1.7476,0;-2.379,-1.8783,0;-4.0253,7.0476,0;-5.1129,-.516,0;-3.0205,3.5849,0;-2.229,9.0322,0;-1.8834,1.3544,0;
Duplicates	CHEMBL111515
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111500-0000111749/CHEMBL111515.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111500-0000111749/CHEMBL111515.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111500-0000111749/CHEMBL111515.sdf