CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL109371 (10058)

Formula C₄₂H₅₁N₅O₇

MW 737.89

InChIKey CHVOQDVIZSPWFZ-CTWMIZMTNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 105

Number_Heavy_Atoms 54

Number_Rings 4

Number_Bonds 108

Rotat_Bonds 25

Unbranched_Chain 2

Chiral_Centers 5

ONatoms 12

HB_Donor 5

HB_Acceptor 6

OpenEye_HB_Donors 5

OpenEye_HB_Acceptors 6

Lipinski_HB_Donors 5

Lipinski_HB_Acceptors 12

Lipinski_Violations 3

XLogP3 0

XLogP 5.21

logP 6.6629

PSA 167.98

MR 205.307

ABS 0.17

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -248.70745

PM7_Total_Energy_ev -8846.51729

PM7_Electronic_Energy_ev -112960.10993

PM7_Dipole_Debye 3.83587

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.194

PM7_LUMO_Energy_ev -0.253

PM7_COSMO_Area_square_ang 669.47

PM7_COSMO_Volue_cubic_ang 947.78

PM7_Electron_Affinity_ev 0.253

PM7_Ionization_Energy_ev 9.194

PM7_Energy_Gap_ev 8.941

PM7_Global_Hardness_ev 4.4705

PM7_Global_Softness_ev 0.2236886254333967

PM7_Chemical_Potential_ev -4.7235

PM7_Electronigativity_ev 4.7235

PM7_Back_Donation_Energy_ev -1.117625

PM7_Electrophilicity_ev 2.495409042612683

OPENEYE_Name 2-pyridylmethyl ~{N}-[(1~{S})-1-[[(1~{S},2~{S},3~{S})-1-benzyl-3-[[(2~{R})-2-(benzyloxycarbonylamino)-3-methyl-butanoyl]amino]-2-hydroxy-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)OCc4ccccc4

Canonical_SMILES O=C(N[C@@H](C(=O)N[C@H]([C@@H]([C@@H](NC(=O)[C@H](C(C)C)NC(=O)OCc1ccccn1)Cc1ccccc1)O)Cc1ccccc1)C(C)C)OCc1ccccc1

InChI 1/C42H51N5O7/c1-28(2)36(46-41(51)53-26-32-20-12-7-13-21-32)39(49)44-34(24-30-16-8-5-9-17-30)38(48)35(25-31-18-10-6-11-19-31)45-40(50)37(29(3)4)47-42(52)54-27-33-22-14-15-23-43-33/h5-23,28-29,34-38,48H,24-27H2,1-4H3,(H,44,49)(H,45,50)(H,46,51)(H,47,52)/f/h44-47H

InChI_3D 1S/C42H51N5O7/c1-28(2)36(46-41(51)53-26-32-20-12-7-13-21-32)39(49)44-34(24-30-16-8-5-9-17-30)38(48)35(25-31-18-10-6-11-19-31)45-40(50)37(29(3)4)47-42(52)54-27-33-22-14-15-23-43-33/h5-23,28-29,34-38,48H,24-27H2,1-4H3,(H,44,49)(H,45,50)(H,46,51)(H,47,52)/t34-,35-,36+,37-,38-/m0/s1

AuxInfo 1/1/N:28,29,30,31,1,2,3,4,5,6,7,8,9,10,11,12,13,14,15,16,17,18,19,32,33,34,35,38,39,20,21,22,23,40,41,36,37,42,24,25,26,27,43,44,45,46,47,52,48,49,50,51,53,54/E:(1,2)(3,4)(8,9)(10,11)(12,13)(16,17)(18,19)(20,21)/F:m/E:m/rA:105cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;s28s29s36;s30s31s37;s32;s33;s40s41;d19s23;s24s40;s25s41;s26s36;s27s37;d24;d25;d26;d27;s42;s26s34;s27s35;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;s52;/rC:12.8453,2.6013,0;6.8231,-1.3913,0;3.4839,9.4681,0;12.3504,3.4703,0;12.3452,1.7353,0;7.6921,-.8964,0;5.9571,-.8913,0;4.4839,9.4681,0;2.9788,8.605,0;;-.8675,.4975,0;11.3452,3.4733,0;11.34,1.7383,0;7.695,.1088,0;5.96,.1139,0;4.9839,8.5961,0;3.4788,7.733,0;.8675,.4975,0;-.8675,1.5027,0;10.8349,2.6073,0;6.829,.6191,0;4.4839,7.7241,0;.8675,1.5027,0;7.9733,4.1157,0;5.3375,3.4895,0;6.4788,5.9862,0;3.467,1.995,0;8.9792,6.1128,0;7.9822,7.1157,0;3.3404,4.4954,0;2.3375,3.4984,0;9.8349,2.6102,0;6.832,1.6191,0;4.9814,6.8566,0;1.735,2.0001,0;7.9763,5.1157,0;4.3375,3.4925,0;7.9792,6.1157,0;3.3375,3.4954,0;8.8349,2.6132,0;6.8349,2.6191,0;7.8349,2.6161,0;0,2.0104,0;8.8379,3.6132,0;5.8349,2.622,0;6.9763,5.1187,0;4.3345,2.4925,0;7.1058,3.6183,0;5.84,4.3541,0;6.9814,6.8507,0;3.4641,.995,0;7.832,1.6161,0;5.4788,5.9891,0;2.6025,2.4976,0;13.3453,2.5999,0;6.8216,-1.8913,0;3.2352,9.9019,0;12.6023,3.9022,0;12.5946,1.3019,0;8.124,-1.1483,0;5.5237,-1.1406,0;4.7346,9.9007,0;2.4788,8.6072,0;0,-.5,0;-1.3001,.2469,0;11.0977,3.9077,0;11.09,1.3053,0;8.1295,.3563,0;5.527,.3639,0;5.4839,8.5961,0;3.2263,7.3015,0;1.3001,.2469,0;-1.3012,1.7514,0;8.9777,5.6128,0;8.9807,6.6128,0;9.4792,6.1113,0;8.4822,7.1142,0;7.9836,7.6157,0;7.4822,7.1172,0;2.8404,4.4969,0;3.8404,4.4939,0;3.3419,4.9954,0;2.339,3.9984,0;2.336,2.9984,0;1.8375,3.4998,0;9.8364,3.1102,0;9.8334,2.1102,0;7.332,1.6176,0;6.332,1.6206,0;5.4151,7.1053,0;4.5476,6.6079,0;1.4863,2.4339,0;1.9837,1.5664,0;8.4763,5.1142,0;4.339,3.9925,0;7.4792,6.1172,0;3.336,2.9954,0;8.8334,2.1132,0;6.8364,3.1191,0;7.8364,3.1161,0;9.2716,3.8619,0;5.5836,2.1897,0;6.725,4.6864,0;4.7668,2.2412,0;8.2642,1.3649,0;

Duplicates CHEMBL109371

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109250-0000109499/CHEMBL109371.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109250-0000109499/CHEMBL109371.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109250-0000109499/CHEMBL109371.sdf

Formula	C₄₂H₅₁N₅O₇
MW	737.89
InChIKey	CHVOQDVIZSPWFZ-CTWMIZMTNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	105
Number_Heavy_Atoms	54
Number_Rings	4
Number_Bonds	108
Rotat_Bonds	25
Unbranched_Chain	2
Chiral_Centers	5
ONatoms	12
HB_Donor	5
HB_Acceptor	6
OpenEye_HB_Donors	5
OpenEye_HB_Acceptors	6
Lipinski_HB_Donors	5
Lipinski_HB_Acceptors	12
Lipinski_Violations	3
XLogP3	0
XLogP	5.21
logP	6.6629
PSA	167.98
MR	205.307
ABS	0.17
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-248.70745
PM7_Total_Energy_ev	-8846.51729
PM7_Electronic_Energy_ev	-112960.10993
PM7_Dipole_Debye	3.83587
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.194
PM7_LUMO_Energy_ev	-0.253
PM7_COSMO_Area_square_ang	669.47
PM7_COSMO_Volue_cubic_ang	947.78
PM7_Electron_Affinity_ev	0.253
PM7_Ionization_Energy_ev	9.194
PM7_Energy_Gap_ev	8.941
PM7_Global_Hardness_ev	4.4705
PM7_Global_Softness_ev	0.2236886254333967
PM7_Chemical_Potential_ev	-4.7235
PM7_Electronigativity_ev	4.7235
PM7_Back_Donation_Energy_ev	-1.117625
PM7_Electrophilicity_ev	2.495409042612683
OPENEYE_Name	2-pyridylmethyl ~{N}-[(1~{S})-1-[[(1~{S},2~{S},3~{S})-1-benzyl-3-[[(2~{R})-2-(benzyloxycarbonylamino)-3-methyl-butanoyl]amino]-2-hydroxy-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)OCc4ccccc4
Canonical_SMILES	O=C(N[C@@H](C(=O)N[C@H]([C@@H]([C@@H](NC(=O)[C@H](C(C)C)NC(=O)OCc1ccccn1)Cc1ccccc1)O)Cc1ccccc1)C(C)C)OCc1ccccc1
InChI	1/C42H51N5O7/c1-28(2)36(46-41(51)53-26-32-20-12-7-13-21-32)39(49)44-34(24-30-16-8-5-9-17-30)38(48)35(25-31-18-10-6-11-19-31)45-40(50)37(29(3)4)47-42(52)54-27-33-22-14-15-23-43-33/h5-23,28-29,34-38,48H,24-27H2,1-4H3,(H,44,49)(H,45,50)(H,46,51)(H,47,52)/f/h44-47H
InChI_3D	1S/C42H51N5O7/c1-28(2)36(46-41(51)53-26-32-20-12-7-13-21-32)39(49)44-34(24-30-16-8-5-9-17-30)38(48)35(25-31-18-10-6-11-19-31)45-40(50)37(29(3)4)47-42(52)54-27-33-22-14-15-23-43-33/h5-23,28-29,34-38,48H,24-27H2,1-4H3,(H,44,49)(H,45,50)(H,46,51)(H,47,52)/t34-,35-,36+,37-,38-/m0/s1
AuxInfo	1/1/N:28,29,30,31,1,2,3,4,5,6,7,8,9,10,11,12,13,14,15,16,17,18,19,32,33,34,35,38,39,20,21,22,23,40,41,36,37,42,24,25,26,27,43,44,45,46,47,52,48,49,50,51,53,54/E:(1,2)(3,4)(8,9)(10,11)(12,13)(16,17)(18,19)(20,21)/F:m/E:m/rA:105cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;s28s29s36;s30s31s37;s32;s33;s40s41;d19s23;s24s40;s25s41;s26s36;s27s37;d24;d25;d26;d27;s42;s26s34;s27s35;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;s52;/rC:12.8453,2.6013,0;6.8231,-1.3913,0;3.4839,9.4681,0;12.3504,3.4703,0;12.3452,1.7353,0;7.6921,-.8964,0;5.9571,-.8913,0;4.4839,9.4681,0;2.9788,8.605,0;;-.8675,.4975,0;11.3452,3.4733,0;11.34,1.7383,0;7.695,.1088,0;5.96,.1139,0;4.9839,8.5961,0;3.4788,7.733,0;.8675,.4975,0;-.8675,1.5027,0;10.8349,2.6073,0;6.829,.6191,0;4.4839,7.7241,0;.8675,1.5027,0;7.9733,4.1157,0;5.3375,3.4895,0;6.4788,5.9862,0;3.467,1.995,0;8.9792,6.1128,0;7.9822,7.1157,0;3.3404,4.4954,0;2.3375,3.4984,0;9.8349,2.6102,0;6.832,1.6191,0;4.9814,6.8566,0;1.735,2.0001,0;7.9763,5.1157,0;4.3375,3.4925,0;7.9792,6.1157,0;3.3375,3.4954,0;8.8349,2.6132,0;6.8349,2.6191,0;7.8349,2.6161,0;0,2.0104,0;8.8379,3.6132,0;5.8349,2.622,0;6.9763,5.1187,0;4.3345,2.4925,0;7.1058,3.6183,0;5.84,4.3541,0;6.9814,6.8507,0;3.4641,.995,0;7.832,1.6161,0;5.4788,5.9891,0;2.6025,2.4976,0;13.3453,2.5999,0;6.8216,-1.8913,0;3.2352,9.9019,0;12.6023,3.9022,0;12.5946,1.3019,0;8.124,-1.1483,0;5.5237,-1.1406,0;4.7346,9.9007,0;2.4788,8.6072,0;0,-.5,0;-1.3001,.2469,0;11.0977,3.9077,0;11.09,1.3053,0;8.1295,.3563,0;5.527,.3639,0;5.4839,8.5961,0;3.2263,7.3015,0;1.3001,.2469,0;-1.3012,1.7514,0;8.9777,5.6128,0;8.9807,6.6128,0;9.4792,6.1113,0;8.4822,7.1142,0;7.9836,7.6157,0;7.4822,7.1172,0;2.8404,4.4969,0;3.8404,4.4939,0;3.3419,4.9954,0;2.339,3.9984,0;2.336,2.9984,0;1.8375,3.4998,0;9.8364,3.1102,0;9.8334,2.1102,0;7.332,1.6176,0;6.332,1.6206,0;5.4151,7.1053,0;4.5476,6.6079,0;1.4863,2.4339,0;1.9837,1.5664,0;8.4763,5.1142,0;4.339,3.9925,0;7.4792,6.1172,0;3.336,2.9954,0;8.8334,2.1132,0;6.8364,3.1191,0;7.8364,3.1161,0;9.2716,3.8619,0;5.5836,2.1897,0;6.725,4.6864,0;4.7668,2.2412,0;8.2642,1.3649,0;
Duplicates	CHEMBL109371
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109250-0000109499/CHEMBL109371.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109250-0000109499/CHEMBL109371.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109250-0000109499/CHEMBL109371.sdf