CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL104695_p0 (4883)

Formula C₄₂H₅₂N₆O₆

MW 736.91

InChIKey XEUOUBOMTOILCG-VGCFONLKNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 106

Number_Heavy_Atoms 54

Number_Rings 4

Number_Bonds 109

Rotat_Bonds 25

Unbranched_Chain 2

Chiral_Centers 5

ONatoms 12

HB_Donor 6

HB_Acceptor 6

OpenEye_HB_Donors 6

OpenEye_HB_Acceptors 7

Lipinski_HB_Donors 6

Lipinski_HB_Acceptors 12

Lipinski_Violations 4

XLogP3 0

XLogP 5.1

logP 5.9909

PSA 170.78

MR 206.634

ABS 0.17

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -187.665

PM7_Total_Energy_ev -8750.60128

PM7_Electronic_Energy_ev -105786.66045

PM7_Dipole_Debye 6.53218

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.105

PM7_LUMO_Energy_ev -0.64

PM7_COSMO_Area_square_ang 741.2

PM7_COSMO_Volue_cubic_ang 933.69

PM7_Electron_Affinity_ev 0.64

PM7_Ionization_Energy_ev 9.105

PM7_Energy_Gap_ev 8.465

PM7_Global_Hardness_ev 4.2325

PM7_Global_Softness_ev 0.23626698168930893

PM7_Chemical_Potential_ev -4.8725

PM7_Electronigativity_ev 4.8725

PM7_Back_Donation_Energy_ev -1.058125

PM7_Electrophilicity_ev 2.8046374778499703

OPENEYE_Name benzyl ~{N}-[(1~{S})-1-[[(1~{S},2~{R},3~{R})-1-benzyl-3-(benzylamino)-2-hydroxy-4-[[(1~{S})-2-methyl-1-(2-pyridylmethylcarbamoyl)propyl]amino]-4-oxo-butyl]carbamoyl]-2-methyl-propyl]carbamate

SMILES c1ccc(cc1)CC(C(C(C(=O)NC(C(=O)NCc2ccccn2)C(C)C)NCc3ccccc3)O)NC(=O)C(C(C)C)NC(=O)OCc4ccccc4

Canonical_SMILES O=C(N[C@H](C(=O)N[C@H]([C@H]([C@H](C(=O)N[C@H](C(=O)NCc1ccccn1)C(C)C)NCc1ccccc1)O)Cc1ccccc1)C(C)C)OCc1ccccc1

InChI 1/C42H52N6O6/c1-28(2)35(39(50)45-26-33-22-14-15-23-43-33)47-41(52)37(44-25-31-18-10-6-11-19-31)38(49)34(24-30-16-8-5-9-17-30)46-40(51)36(29(3)4)48-42(53)54-27-32-20-12-7-13-21-32/h5-23,28-29,34-38,44,49H,24-27H2,1-4H3,(H,45,50)(H,46,51)(H,47,52)(H,48,53)/f/h45-48H

InChI_3D 1S/C42H52N6O6/c1-28(2)35(39(50)45-26-33-22-14-15-23-43-33)47-41(52)37(44-25-31-18-10-6-11-19-31)38(49)34(24-30-16-8-5-9-17-30)46-40(51)36(29(3)4)48-42(53)54-27-32-20-12-7-13-21-32/h5-23,28-29,34-38,44,49H,24-27H2,1-4H3,(H,45,50)(H,46,51)(H,47,52)(H,48,53)/t34-,35-,36-,37+,38+/m0/s1

AuxInfo 1/1/N:28,29,30,31,1,2,3,4,5,6,7,8,9,10,11,12,13,14,15,16,17,18,19,32,33,35,34,39,40,20,21,22,23,41,36,38,37,42,24,26,25,27,43,48,44,46,45,47,53,49,51,50,52,54/E:(1,2)(3,4)(8,9)(10,11)(12,13)(16,17)(18,19)(20,21)/F:m/E:m/rA:106cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d1;s1;d2;s2;d3;s3;;d10;s4;d5;s6;d7;s8;d9;s10;s11;d12s13;d14s15;d16s17;d18;;;;;;;;;s20;s21;s22;s23;s24;s25;s26;s28s29s36;s30s31s38;s32;s37s41;d19s23;s24s35;s25s36;s26s41;s27s38;s33s37;d24;d25;d26;d27;s42;s27s34;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s17;s18;s19;s28;s28;s28;s29;s29;s29;s30;s30;s30;s31;s31;s31;s32;s32;s33;s33;s34;s34;s35;s35;s36;s37;s38;s39;s40;s41;s42;s44;s45;s46;s47;s48;s53;/rC:-1.4933,6.3346,0;7.6114,8.0809,0;3.2432,16.9344,0;-.6302,5.8295,0;-1.4932,7.3346,0;7.1165,8.9499,0;7.1114,7.2149,0;2.3742,16.4394,0;4.1092,16.4343,0;;-.8675,.4975,0;.2418,6.3296,0;-.6212,7.8347,0;6.1113,8.9528,0;6.1062,7.2178,0;2.3712,15.4342,0;4.1062,15.4291,0;.8675,.4975,0;-.8675,1.5027,0;.2507,7.3347,0;5.601,8.0868,0;3.2372,14.924,0;.8675,1.5027,0;2.6054,3.4976,0;3.4781,5.7271,0;1.9908,10.0616,0;2.3638,12.4265,0;4.8379,3.625,0;5.2079,4.9899,0;.1285,11.2992,0;.4985,12.6641,0;1.1182,7.8321,0;3.8511,8.092,0;3.2343,13.924,0;1.735,2.0001,0;3.4729,3.995,0;2.9806,6.5946,0;1.4934,10.9291,0;4.3404,4.4925,0;.9959,11.7966,0;1.9857,8.3296,0;2.4832,7.4621,0;0,2.0104,0;2.6025,2.4976,0;2.9755,4.8625,0;1.4883,9.1971,0;2.3609,11.4265,0;3.8481,7.092,0;1.7409,4.0001,0;4.478,5.7241,0;2.9908,10.0587,0;1.4993,12.9291,0;1.6157,6.9646,0;3.2313,12.924,0;-1.927,6.0859,0;8.1114,8.0794,0;3.2446,17.4344,0;-.6324,5.3295,0;-1.9259,7.5853,0;7.3684,9.3818,0;7.3607,6.7815,0;1.9423,16.6913,0;4.5426,16.6837,0;0,-.5,0;-1.3001,.2469,0;.6734,6.077,0;-.6212,8.3347,0;5.8639,9.3873,0;5.8562,6.7848,0;1.9368,15.1868,0;4.5392,15.1791,0;1.3001,.2469,0;-1.3012,1.7514,0;4.4041,3.3762,0;5.2716,3.8737,0;5.0866,3.1912,0;5.4567,4.5562,0;4.9592,5.4237,0;5.6417,5.2386,0;.3772,10.8654,0;-.1203,11.7329,0;-.3053,11.0504,0;.9323,12.9128,0;.2498,13.0978,0;.0648,12.4154,0;1.3669,7.3984,0;.8695,8.2659,0;3.3511,8.0935,0;3.8525,8.592,0;2.7343,13.9255,0;3.7343,13.9225,0;1.4863,2.4339,0;1.9837,1.5664,0;3.7217,3.5613,0;2.5469,6.3458,0;1.0596,10.6804,0;4.0917,4.9262,0;1.4297,12.0453,0;2.4195,8.5783,0;2.9169,7.7108,0;3.0348,2.2463,0;2.4755,4.864,0;.9883,9.1985,0;2.7932,11.1753,0;4.2804,6.8407,0;1.6142,6.4646,0;

Duplicates CHEMBL104695_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104500-0000104749/CHEMBL104695_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104500-0000104749/CHEMBL104695_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104500-0000104749/CHEMBL104695_p0.sdf

Formula	C₄₂H₅₂N₆O₆
MW	736.91
InChIKey	XEUOUBOMTOILCG-VGCFONLKNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	106
Number_Heavy_Atoms	54
Number_Rings	4
Number_Bonds	109
Rotat_Bonds	25
Unbranched_Chain	2
Chiral_Centers	5
ONatoms	12
HB_Donor	6
HB_Acceptor	6
OpenEye_HB_Donors	6
OpenEye_HB_Acceptors	7
Lipinski_HB_Donors	6
Lipinski_HB_Acceptors	12
Lipinski_Violations	4
XLogP3	0
XLogP	5.1
logP	5.9909
PSA	170.78
MR	206.634
ABS	0.17
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-187.665
PM7_Total_Energy_ev	-8750.60128
PM7_Electronic_Energy_ev	-105786.66045
PM7_Dipole_Debye	6.53218
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.105
PM7_LUMO_Energy_ev	-0.64
PM7_COSMO_Area_square_ang	741.2
PM7_COSMO_Volue_cubic_ang	933.69
PM7_Electron_Affinity_ev	0.64
PM7_Ionization_Energy_ev	9.105
PM7_Energy_Gap_ev	8.465
PM7_Global_Hardness_ev	4.2325
PM7_Global_Softness_ev	0.23626698168930893
PM7_Chemical_Potential_ev	-4.8725
PM7_Electronigativity_ev	4.8725
PM7_Back_Donation_Energy_ev	-1.058125
PM7_Electrophilicity_ev	2.8046374778499703
OPENEYE_Name	benzyl ~{N}-[(1~{S})-1-[[(1~{S},2~{R},3~{R})-1-benzyl-3-(benzylamino)-2-hydroxy-4-[[(1~{S})-2-methyl-1-(2-pyridylmethylcarbamoyl)propyl]amino]-4-oxo-butyl]carbamoyl]-2-methyl-propyl]carbamate
SMILES	c1ccc(cc1)CC(C(C(C(=O)NC(C(=O)NCc2ccccn2)C(C)C)NCc3ccccc3)O)NC(=O)C(C(C)C)NC(=O)OCc4ccccc4
Canonical_SMILES	O=C(N[C@H](C(=O)N[C@H]([C@H]([C@H](C(=O)N[C@H](C(=O)NCc1ccccn1)C(C)C)NCc1ccccc1)O)Cc1ccccc1)C(C)C)OCc1ccccc1
InChI	1/C42H52N6O6/c1-28(2)35(39(50)45-26-33-22-14-15-23-43-33)47-41(52)37(44-25-31-18-10-6-11-19-31)38(49)34(24-30-16-8-5-9-17-30)46-40(51)36(29(3)4)48-42(53)54-27-32-20-12-7-13-21-32/h5-23,28-29,34-38,44,49H,24-27H2,1-4H3,(H,45,50)(H,46,51)(H,47,52)(H,48,53)/f/h45-48H
InChI_3D	1S/C42H52N6O6/c1-28(2)35(39(50)45-26-33-22-14-15-23-43-33)47-41(52)37(44-25-31-18-10-6-11-19-31)38(49)34(24-30-16-8-5-9-17-30)46-40(51)36(29(3)4)48-42(53)54-27-32-20-12-7-13-21-32/h5-23,28-29,34-38,44,49H,24-27H2,1-4H3,(H,45,50)(H,46,51)(H,47,52)(H,48,53)/t34-,35-,36-,37+,38+/m0/s1
AuxInfo	1/1/N:28,29,30,31,1,2,3,4,5,6,7,8,9,10,11,12,13,14,15,16,17,18,19,32,33,35,34,39,40,20,21,22,23,41,36,38,37,42,24,26,25,27,43,48,44,46,45,47,53,49,51,50,52,54/E:(1,2)(3,4)(8,9)(10,11)(12,13)(16,17)(18,19)(20,21)/F:m/E:m/rA:106cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d1;s1;d2;s2;d3;s3;;d10;s4;d5;s6;d7;s8;d9;s10;s11;d12s13;d14s15;d16s17;d18;;;;;;;;;s20;s21;s22;s23;s24;s25;s26;s28s29s36;s30s31s38;s32;s37s41;d19s23;s24s35;s25s36;s26s41;s27s38;s33s37;d24;d25;d26;d27;s42;s27s34;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s17;s18;s19;s28;s28;s28;s29;s29;s29;s30;s30;s30;s31;s31;s31;s32;s32;s33;s33;s34;s34;s35;s35;s36;s37;s38;s39;s40;s41;s42;s44;s45;s46;s47;s48;s53;/rC:-1.4933,6.3346,0;7.6114,8.0809,0;3.2432,16.9344,0;-.6302,5.8295,0;-1.4932,7.3346,0;7.1165,8.9499,0;7.1114,7.2149,0;2.3742,16.4394,0;4.1092,16.4343,0;;-.8675,.4975,0;.2418,6.3296,0;-.6212,7.8347,0;6.1113,8.9528,0;6.1062,7.2178,0;2.3712,15.4342,0;4.1062,15.4291,0;.8675,.4975,0;-.8675,1.5027,0;.2507,7.3347,0;5.601,8.0868,0;3.2372,14.924,0;.8675,1.5027,0;2.6054,3.4976,0;3.4781,5.7271,0;1.9908,10.0616,0;2.3638,12.4265,0;4.8379,3.625,0;5.2079,4.9899,0;.1285,11.2992,0;.4985,12.6641,0;1.1182,7.8321,0;3.8511,8.092,0;3.2343,13.924,0;1.735,2.0001,0;3.4729,3.995,0;2.9806,6.5946,0;1.4934,10.9291,0;4.3404,4.4925,0;.9959,11.7966,0;1.9857,8.3296,0;2.4832,7.4621,0;0,2.0104,0;2.6025,2.4976,0;2.9755,4.8625,0;1.4883,9.1971,0;2.3609,11.4265,0;3.8481,7.092,0;1.7409,4.0001,0;4.478,5.7241,0;2.9908,10.0587,0;1.4993,12.9291,0;1.6157,6.9646,0;3.2313,12.924,0;-1.927,6.0859,0;8.1114,8.0794,0;3.2446,17.4344,0;-.6324,5.3295,0;-1.9259,7.5853,0;7.3684,9.3818,0;7.3607,6.7815,0;1.9423,16.6913,0;4.5426,16.6837,0;0,-.5,0;-1.3001,.2469,0;.6734,6.077,0;-.6212,8.3347,0;5.8639,9.3873,0;5.8562,6.7848,0;1.9368,15.1868,0;4.5392,15.1791,0;1.3001,.2469,0;-1.3012,1.7514,0;4.4041,3.3762,0;5.2716,3.8737,0;5.0866,3.1912,0;5.4567,4.5562,0;4.9592,5.4237,0;5.6417,5.2386,0;.3772,10.8654,0;-.1203,11.7329,0;-.3053,11.0504,0;.9323,12.9128,0;.2498,13.0978,0;.0648,12.4154,0;1.3669,7.3984,0;.8695,8.2659,0;3.3511,8.0935,0;3.8525,8.592,0;2.7343,13.9255,0;3.7343,13.9225,0;1.4863,2.4339,0;1.9837,1.5664,0;3.7217,3.5613,0;2.5469,6.3458,0;1.0596,10.6804,0;4.0917,4.9262,0;1.4297,12.0453,0;2.4195,8.5783,0;2.9169,7.7108,0;3.0348,2.2463,0;2.4755,4.864,0;.9883,9.1985,0;2.7932,11.1753,0;4.2804,6.8407,0;1.6142,6.4646,0;
Duplicates	CHEMBL104695_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104500-0000104749/CHEMBL104695_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104500-0000104749/CHEMBL104695_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104500-0000104749/CHEMBL104695_p0.sdf