CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL106486 (6842)

Formula C₄₁H₅₀N₆O₇

MW 738.88

InChIKey OAMAKWIPEXPXAE-CTWMIZMTNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 104

Number_Heavy_Atoms 54

Number_Rings 4

Number_Bonds 107

Rotat_Bonds 25

Unbranched_Chain 2

Chiral_Centers 4

ONatoms 13

HB_Donor 5

HB_Acceptor 7

OpenEye_HB_Donors 5

OpenEye_HB_Acceptors 7

Lipinski_HB_Donors 5

Lipinski_HB_Acceptors 13

Lipinski_Violations 2

XLogP3 0

XLogP 3.96

logP 6.0579

PSA 180.87

MR 203.102

ABS 0.17

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -246.05707

PM7_Total_Energy_ev -8896.33598

PM7_Electronic_Energy_ev -116988.7109

PM7_Dipole_Debye 3.27228

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.368

PM7_LUMO_Energy_ev -0.197

PM7_COSMO_Area_square_ang 623.85

PM7_COSMO_Volue_cubic_ang 943.18

PM7_Electron_Affinity_ev 0.197

PM7_Ionization_Energy_ev 9.368

PM7_Energy_Gap_ev 9.171

PM7_Global_Hardness_ev 4.5855

PM7_Global_Softness_ev 0.2180787264202377

PM7_Chemical_Potential_ev -4.7825

PM7_Electronigativity_ev 4.7825

PM7_Back_Donation_Energy_ev -1.146375

PM7_Electrophilicity_ev 2.4939817086468214

OPENEYE_Name 2-pyridylmethyl ~{N}-[(1~{S})-1-[[(1~{S},3~{S})-1-benzyl-2-hydroxy-3-[[(2~{R})-3-methyl-2-(2-pyridylmethoxycarbonylamino)butanoyl]amino]-4-phenyl-butyl]carbamoyl]-2-methyl-propyl]carbamate

SMILES c1ccc(cc1)CC(C(C(Cc2ccccc2)NC(=O)C(C(C)C)NC(=O)OCc3ccccn3)O)NC(=O)C(C(C)C)NC(=O)OCc4ccccn4

Canonical_SMILES O=C(N[C@H](C(=O)N[C@H]([C@@H]([C@H](Cc1ccccc1)NC(=O)[C@@H](C(C)C)NC(=O)OCc1ccccn1)O)Cc1ccccc1)C(C)C)OCc1ccccn1

InChI 1/C41H50N6O7/c1-27(2)35(46-40(51)53-25-31-19-11-13-21-42-31)38(49)44-33(23-29-15-7-5-8-16-29)37(48)34(24-30-17-9-6-10-18-30)45-39(50)36(28(3)4)47-41(52)54-26-32-20-12-14-22-43-32/h5-22,27-28,33-37,48H,23-26H2,1-4H3,(H,44,49)(H,45,50)(H,46,51)(H,47,52)/f/h44-47H

InChI_3D 1S/C41H50N6O7/c1-27(2)35(46-40(51)53-25-31-19-11-13-21-42-31)38(49)44-33(23-29-15-7-5-8-16-29)37(48)34(24-30-17-9-6-10-18-30)45-39(50)36(28(3)4)47-41(52)54-26-32-20-12-14-22-43-32/h5-22,27-28,33-37,48H,23-26H2,1-4H3,(H,44,49)(H,45,50)(H,46,51)(H,47,52)/t33-,34-,35-,36+,37-/m0/s1

AuxInfo 1/1/N:27,28,29,30,1,2,3,4,5,6,7,8,9,10,11,12,13,14,15,16,17,18,31,32,33,34,37,38,19,20,21,22,39,40,35,36,41,23,24,25,26,42,43,44,45,46,47,52,48,49,50,51,53,54/E:(1,2,3,4)(5,6)(7,8,9,10)(11,12)(13,14)(15,16,17,18)(19,20)(21,22)(23,24)(25,26)(27,28)(29,30)(31,32)(33,34)(35,36)(38,39)(40,41)(42,43)(44,45)(46,47)(49,50)(51,52)(53,54)/gE:(1,2)(3,4)/F:m/E:m/rA:104cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s1;d2;s2;;;d7;d8;s3;d4;s5;d6;s7;s8;s9;s10;d11s12;d13s14;d15;d16;;;;;;;;;s19;s20;s21;s22;s23;s24;s27s28s35;s29s30s36;s31;s32;s39s40;d17s21;d18s22;s23s39;s24s40;s25s35;s26s36;d23;d24;d25;d26;s41;s25s33;s26s34;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s17;s18;s27;s27;s27;s28;s28;s28;s29;s29;s29;s30;s30;s30;s31;s31;s32;s32;s33;s33;s34;s34;s35;s36;s37;s38;s39;s40;s41;s44;s45;s46;s47;s52;/rC:6.8519,8.3615,0;6.8201,-2.4093,0;5.9829,7.8666,0;7.7179,7.8614,0;7.689,-1.9143,0;5.9541,-1.9092,0;;12.7779,-3.5377,0;-.8675,.4975,0;13.6483,-3.0453,0;5.9799,6.8614,0;7.7149,6.8562,0;7.692,-.9091,0;5.957,-.904,0;.8675,.4975,0;11.9134,-3.0351,0;-.8675,1.5027,0;13.6543,-2.0402,0;6.8459,6.3511,0;6.826,-.3989,0;.8675,1.5027,0;11.9193,-2.0299,0;5.3375,3.4895,0;8.3316,1.4807,0;3.467,1.995,0;10.1932,-.0248,0;3.3404,4.4954,0;2.3375,3.4984,0;10.3345,2.4748,0;11.3316,1.4718,0;6.843,5.3511,0;6.8312,1.3511,0;1.735,2.0001,0;11.0548,-1.5274,0;4.3375,3.4925,0;9.3316,1.4777,0;3.3375,3.4954,0;10.3316,1.4748,0;6.84,4.3511,0;6.8341,2.3511,0;6.8371,3.3511,0;0,2.0104,0;12.7898,-1.5274,0;5.84,4.3541,0;7.8341,2.3482,0;4.3345,2.4925,0;9.3286,.4777,0;5.8349,2.622,0;7.829,.6161,0;3.4641,.995,0;11.0607,.4726,0;7.8371,3.3482,0;2.6025,2.4976,0;10.1902,-1.0248,0;6.8533,8.8615,0;6.8186,-2.9093,0;5.551,8.1185,0;8.1513,8.1108,0;8.121,-2.1662,0;5.5207,-2.1585,0;0,-.5,0;12.775,-4.0377,0;-1.3001,.2469,0;14.0795,-3.2985,0;5.5455,6.6139,0;8.1479,6.6062,0;8.1265,-.6617,0;5.524,-.654,0;1.3001,.2469,0;11.4792,-3.2832,0;-1.3012,1.7514,0;14.0895,-1.794,0;2.8404,4.4969,0;3.8404,4.4939,0;3.3419,4.9954,0;2.336,2.9984,0;2.339,3.9984,0;1.8375,3.4998,0;9.8345,2.4762,0;10.8345,2.4733,0;10.336,2.9748,0;11.333,1.9718,0;11.3301,.9718,0;11.8316,1.4703,0;6.343,5.3526,0;7.343,5.3496,0;7.3312,1.3497,0;6.3312,1.3526,0;1.9837,1.5664,0;1.4863,2.4339,0;11.306,-1.0951,0;10.8035,-1.9596,0;4.339,3.9925,0;9.333,1.9777,0;3.336,2.9954,0;10.3301,.9748,0;7.34,4.3496,0;6.3341,2.3526,0;6.3371,3.3526,0;5.5913,4.7878,0;8.0854,2.7804,0;4.7668,2.2412,0;8.8949,.229,0;8.0884,3.7804,0;

Duplicates CHEMBL106486

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106250-0000106499/CHEMBL106486.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106250-0000106499/CHEMBL106486.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106250-0000106499/CHEMBL106486.sdf

Formula	C₄₁H₅₀N₆O₇
MW	738.88
InChIKey	OAMAKWIPEXPXAE-CTWMIZMTNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	104
Number_Heavy_Atoms	54
Number_Rings	4
Number_Bonds	107
Rotat_Bonds	25
Unbranched_Chain	2
Chiral_Centers	4
ONatoms	13
HB_Donor	5
HB_Acceptor	7
OpenEye_HB_Donors	5
OpenEye_HB_Acceptors	7
Lipinski_HB_Donors	5
Lipinski_HB_Acceptors	13
Lipinski_Violations	2
XLogP3	0
XLogP	3.96
logP	6.0579
PSA	180.87
MR	203.102
ABS	0.17
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-246.05707
PM7_Total_Energy_ev	-8896.33598
PM7_Electronic_Energy_ev	-116988.7109
PM7_Dipole_Debye	3.27228
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.368
PM7_LUMO_Energy_ev	-0.197
PM7_COSMO_Area_square_ang	623.85
PM7_COSMO_Volue_cubic_ang	943.18
PM7_Electron_Affinity_ev	0.197
PM7_Ionization_Energy_ev	9.368
PM7_Energy_Gap_ev	9.171
PM7_Global_Hardness_ev	4.5855
PM7_Global_Softness_ev	0.2180787264202377
PM7_Chemical_Potential_ev	-4.7825
PM7_Electronigativity_ev	4.7825
PM7_Back_Donation_Energy_ev	-1.146375
PM7_Electrophilicity_ev	2.4939817086468214
OPENEYE_Name	2-pyridylmethyl ~{N}-[(1~{S})-1-[[(1~{S},3~{S})-1-benzyl-2-hydroxy-3-[[(2~{R})-3-methyl-2-(2-pyridylmethoxycarbonylamino)butanoyl]amino]-4-phenyl-butyl]carbamoyl]-2-methyl-propyl]carbamate
SMILES	c1ccc(cc1)CC(C(C(Cc2ccccc2)NC(=O)C(C(C)C)NC(=O)OCc3ccccn3)O)NC(=O)C(C(C)C)NC(=O)OCc4ccccn4
Canonical_SMILES	O=C(N[C@H](C(=O)N[C@H]([C@@H]([C@H](Cc1ccccc1)NC(=O)[C@@H](C(C)C)NC(=O)OCc1ccccn1)O)Cc1ccccc1)C(C)C)OCc1ccccn1
InChI	1/C41H50N6O7/c1-27(2)35(46-40(51)53-25-31-19-11-13-21-42-31)38(49)44-33(23-29-15-7-5-8-16-29)37(48)34(24-30-17-9-6-10-18-30)45-39(50)36(28(3)4)47-41(52)54-26-32-20-12-14-22-43-32/h5-22,27-28,33-37,48H,23-26H2,1-4H3,(H,44,49)(H,45,50)(H,46,51)(H,47,52)/f/h44-47H
InChI_3D	1S/C41H50N6O7/c1-27(2)35(46-40(51)53-25-31-19-11-13-21-42-31)38(49)44-33(23-29-15-7-5-8-16-29)37(48)34(24-30-17-9-6-10-18-30)45-39(50)36(28(3)4)47-41(52)54-26-32-20-12-14-22-43-32/h5-22,27-28,33-37,48H,23-26H2,1-4H3,(H,44,49)(H,45,50)(H,46,51)(H,47,52)/t33-,34-,35-,36+,37-/m0/s1
AuxInfo	1/1/N:27,28,29,30,1,2,3,4,5,6,7,8,9,10,11,12,13,14,15,16,17,18,31,32,33,34,37,38,19,20,21,22,39,40,35,36,41,23,24,25,26,42,43,44,45,46,47,52,48,49,50,51,53,54/E:(1,2,3,4)(5,6)(7,8,9,10)(11,12)(13,14)(15,16,17,18)(19,20)(21,22)(23,24)(25,26)(27,28)(29,30)(31,32)(33,34)(35,36)(38,39)(40,41)(42,43)(44,45)(46,47)(49,50)(51,52)(53,54)/gE:(1,2)(3,4)/F:m/E:m/rA:104cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s1;d2;s2;;;d7;d8;s3;d4;s5;d6;s7;s8;s9;s10;d11s12;d13s14;d15;d16;;;;;;;;;s19;s20;s21;s22;s23;s24;s27s28s35;s29s30s36;s31;s32;s39s40;d17s21;d18s22;s23s39;s24s40;s25s35;s26s36;d23;d24;d25;d26;s41;s25s33;s26s34;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s17;s18;s27;s27;s27;s28;s28;s28;s29;s29;s29;s30;s30;s30;s31;s31;s32;s32;s33;s33;s34;s34;s35;s36;s37;s38;s39;s40;s41;s44;s45;s46;s47;s52;/rC:6.8519,8.3615,0;6.8201,-2.4093,0;5.9829,7.8666,0;7.7179,7.8614,0;7.689,-1.9143,0;5.9541,-1.9092,0;;12.7779,-3.5377,0;-.8675,.4975,0;13.6483,-3.0453,0;5.9799,6.8614,0;7.7149,6.8562,0;7.692,-.9091,0;5.957,-.904,0;.8675,.4975,0;11.9134,-3.0351,0;-.8675,1.5027,0;13.6543,-2.0402,0;6.8459,6.3511,0;6.826,-.3989,0;.8675,1.5027,0;11.9193,-2.0299,0;5.3375,3.4895,0;8.3316,1.4807,0;3.467,1.995,0;10.1932,-.0248,0;3.3404,4.4954,0;2.3375,3.4984,0;10.3345,2.4748,0;11.3316,1.4718,0;6.843,5.3511,0;6.8312,1.3511,0;1.735,2.0001,0;11.0548,-1.5274,0;4.3375,3.4925,0;9.3316,1.4777,0;3.3375,3.4954,0;10.3316,1.4748,0;6.84,4.3511,0;6.8341,2.3511,0;6.8371,3.3511,0;0,2.0104,0;12.7898,-1.5274,0;5.84,4.3541,0;7.8341,2.3482,0;4.3345,2.4925,0;9.3286,.4777,0;5.8349,2.622,0;7.829,.6161,0;3.4641,.995,0;11.0607,.4726,0;7.8371,3.3482,0;2.6025,2.4976,0;10.1902,-1.0248,0;6.8533,8.8615,0;6.8186,-2.9093,0;5.551,8.1185,0;8.1513,8.1108,0;8.121,-2.1662,0;5.5207,-2.1585,0;0,-.5,0;12.775,-4.0377,0;-1.3001,.2469,0;14.0795,-3.2985,0;5.5455,6.6139,0;8.1479,6.6062,0;8.1265,-.6617,0;5.524,-.654,0;1.3001,.2469,0;11.4792,-3.2832,0;-1.3012,1.7514,0;14.0895,-1.794,0;2.8404,4.4969,0;3.8404,4.4939,0;3.3419,4.9954,0;2.336,2.9984,0;2.339,3.9984,0;1.8375,3.4998,0;9.8345,2.4762,0;10.8345,2.4733,0;10.336,2.9748,0;11.333,1.9718,0;11.3301,.9718,0;11.8316,1.4703,0;6.343,5.3526,0;7.343,5.3496,0;7.3312,1.3497,0;6.3312,1.3526,0;1.9837,1.5664,0;1.4863,2.4339,0;11.306,-1.0951,0;10.8035,-1.9596,0;4.339,3.9925,0;9.333,1.9777,0;3.336,2.9954,0;10.3301,.9748,0;7.34,4.3496,0;6.3341,2.3526,0;6.3371,3.3526,0;5.5913,4.7878,0;8.0854,2.7804,0;4.7668,2.2412,0;8.8949,.229,0;8.0884,3.7804,0;
Duplicates	CHEMBL106486
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106250-0000106499/CHEMBL106486.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106250-0000106499/CHEMBL106486.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106250-0000106499/CHEMBL106486.sdf