CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL107125_p7 (7574)

Formula C₄₂H₅₃N₆O₆

MW 737.92

InChIKey ANUZDKWLVLGFCY-MWJJZKTQNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 107

Number_Heavy_Atoms 54

Number_Rings 4

Number_Bonds 110

Rotat_Bonds 25

Unbranched_Chain 2

Chiral_Centers 5

ONatoms 12

HB_Donor 6

HB_Acceptor 6

OpenEye_HB_Donors 7

OpenEye_HB_Acceptors 6

Lipinski_HB_Donors 6

Lipinski_HB_Acceptors 12

Lipinski_Violations 4

XLogP3 0

XLogP 5.1

logP 4.5738

PSA 175.36

MR 207.892

ABS 0.17

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -68.47515

PM7_Total_Energy_ev -8758.37962

PM7_Electronic_Energy_ev -110686.64026

PM7_Dipole_Debye 3.90257

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.56

PM7_LUMO_Energy_ev -3.005

PM7_COSMO_Area_square_ang 685.35

PM7_COSMO_Volue_cubic_ang 949.12

PM7_Electron_Affinity_ev 3.005

PM7_Ionization_Energy_ev 11.56

PM7_Energy_Gap_ev 8.555

PM7_Global_Hardness_ev 4.2775

PM7_Global_Softness_ev 0.23378141437755698

PM7_Chemical_Potential_ev -7.2825

PM7_Electronigativity_ev 7.2825

PM7_Back_Donation_Energy_ev -1.069375

PM7_Electrophilicity_ev 6.199276008182349

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

SMILES c1ccc(cc1)CC(C(C(C(=O)NC(C(=O)NCc2ccccc2)C(C)C)[NH2+]Cc3ccccc3)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](C(=O)N[C@H](C(=O)NCc1ccccc1)C(C)C)[NH2+]Cc1ccccc1)O)Cc1ccccc1)C(C)C)OCc1ccccn1

InChI 1/C42H52N6O6/c1-28(2)35(39(50)45-26-32-20-12-7-13-21-32)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)54-27-33-22-14-15-23-43-33/h5-23,28-29,34-38,44,49H,24-27H2,1-4H3,(H,45,50)(H,46,51)(H,47,52)(H,48,53)/p+1/fC42H53N6O6/h44-48H/q+1

InChI_3D 1S/C42H52N6O6/c1-28(2)35(39(50)45-26-32-20-12-7-13-21-32)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)54-27-33-22-14-15-23-43-33/h5-23,28-29,34-38,44,49H,24-27H2,1-4H3,(H,45,50)(H,46,51)(H,47,52)(H,48,53)/p+1/t34-,35-,36-,37+,38+/m0/s1

AuxInfo 1/1/N:28,29,30,31,1,3,2,4,5,8,9,6,7,10,11,12,13,16,17,14,15,18,19,32,34,33,35,39,40,20,22,21,23,41,36,38,37,42,24,26,25,27,43,48,44,46,45,47,53,49,51,50,52,54/E:(1,2)(3,4)(8,9)(10,11)(12,13)(16,17)(18,19)(20,21)/F:m/E:m/rA:107cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNN+OOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;s24s33;s25s36;s26s41;s27s38;s34s37;d24;d25;d26;d27;s42;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;s48;s53;s48;/rC:8.0185,9.3453,0;4.9466,-1.8806,0;13.7024,1.6917,0;7.0184,9.3511,0;8.5184,8.4792,0;4.9467,-.8805,0;5.8097,-2.3857,0;12.8364,1.1917,0;13.7083,2.6917,0;;-.8675,.4975,0;6.5133,8.4821,0;8.0133,7.6102,0;5.8187,-.3805,0;6.6817,-1.8856,0;11.9673,1.6969,0;12.8392,3.1969,0;.8675,.4975,0;-.8675,1.5027,0;7.0081,7.6072,0;6.6906,-.8805,0;11.9644,2.702,0;.8675,1.5027,0;9.0792,1.4874,0;8.2198,3.722,0;5.4907,4.7301,0;3.2561,3.8707,0;6.8475,1.628,0;6.4855,2.9951,0;5.3501,2.4985,0;3.983,2.1365,0;6.1287,6.0942,0;8.2087,-.01,0;10.4514,3.5815,0;2.3856,2.3732,0;8.2146,1.99,0;8.7223,4.5866,0;4.9881,3.8656,0;7.3501,2.4926,0;4.4856,3.001,0;6.9932,5.5917,0;7.8578,5.0891,0;0,2.0104,0;9.0762,.4875,0;8.7172,2.8545,0;6.4907,4.7271,0;4.1236,4.3681,0;9.5869,4.084,0;9.9467,1.9849,0;7.2198,3.725,0;4.9932,5.5976,0;2.3915,4.3732,0;8.3603,5.9537,0;3.2531,2.8707,0;8.2697,9.7776,0;4.5129,-2.1293,0;14.1347,1.4404,0;6.7704,9.7853,0;9.0184,8.4785,0;4.514,-.6299,0;5.8075,-2.8856,0;12.8356,.6917,0;14.1424,2.9398,0;0,-.5,0;-1.3001,.2469,0;6.0133,8.4851,0;8.2633,7.1772,0;5.8187,.1195,0;7.1133,-2.1382,0;11.5343,1.4469,0;12.8422,3.6969,0;1.3001,.2469,0;-1.3012,1.7514,0;7.2798,1.3767,0;6.4153,1.8793,0;6.5963,1.1957,0;6.2343,2.5628,0;6.7368,3.4274,0;6.0533,3.2464,0;5.0988,2.0662,0;5.6014,2.9307,0;5.7824,2.2472,0;4.4153,1.8852,0;3.5507,2.3877,0;3.7317,1.7042,0;5.8774,5.662,0;5.6964,6.3455,0;7.96,.4238,0;8.4575,-.4437,0;10.2001,3.1492,0;10.7027,4.0138,0;2.1369,2.807,0;2.6343,1.9395,0;7.9634,1.5577,0;8.9736,5.0189,0;5.4204,3.6143,0;7.6014,2.9248,0;4.0533,3.2523,0;7.2445,6.024,0;7.6065,4.6569,0;9.5085,.2362,0;9.2172,2.8531,0;6.7394,4.2934,0;4.125,4.8681,0;9.3356,3.6518,0;8.8603,5.9522,0;9.8381,4.5163,0;

Duplicates CHEMBL107125_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107000-0000107249/CHEMBL107125_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107000-0000107249/CHEMBL107125_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107000-0000107249/CHEMBL107125_p7.sdf

Formula	C₄₂H₅₃N₆O₆
MW	737.92
InChIKey	ANUZDKWLVLGFCY-MWJJZKTQNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	107
Number_Heavy_Atoms	54
Number_Rings	4
Number_Bonds	110
Rotat_Bonds	25
Unbranched_Chain	2
Chiral_Centers	5
ONatoms	12
HB_Donor	6
HB_Acceptor	6
OpenEye_HB_Donors	7
OpenEye_HB_Acceptors	6
Lipinski_HB_Donors	6
Lipinski_HB_Acceptors	12
Lipinski_Violations	4
XLogP3	0
XLogP	5.1
logP	4.5738
PSA	175.36
MR	207.892
ABS	0.17
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-68.47515
PM7_Total_Energy_ev	-8758.37962
PM7_Electronic_Energy_ev	-110686.64026
PM7_Dipole_Debye	3.90257
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.56
PM7_LUMO_Energy_ev	-3.005
PM7_COSMO_Area_square_ang	685.35
PM7_COSMO_Volue_cubic_ang	949.12
PM7_Electron_Affinity_ev	3.005
PM7_Ionization_Energy_ev	11.56
PM7_Energy_Gap_ev	8.555
PM7_Global_Hardness_ev	4.2775
PM7_Global_Softness_ev	0.23378141437755698
PM7_Chemical_Potential_ev	-7.2825
PM7_Electronigativity_ev	7.2825
PM7_Back_Donation_Energy_ev	-1.069375
PM7_Electrophilicity_ev	6.199276008182349
OPENEYE_Name	benzyl-[(1~{R},2~{R},3~{S})-1-[[(1~{S})-1-(benzylcarbamoyl)-2-methyl-propyl]carbamoyl]-2-hydroxy-3-[[(2~{S})-3-methyl-2-(2-pyridylmethoxycarbonylamino)butanoyl]amino]-4-phenyl-butyl]ammonium
SMILES	c1ccc(cc1)CC(C(C(C(=O)NC(C(=O)NCc2ccccc2)C(C)C)[NH2+]Cc3ccccc3)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](C(=O)N[C@H](C(=O)NCc1ccccc1)C(C)C)[NH2+]Cc1ccccc1)O)Cc1ccccc1)C(C)C)OCc1ccccn1
InChI	1/C42H52N6O6/c1-28(2)35(39(50)45-26-32-20-12-7-13-21-32)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)54-27-33-22-14-15-23-43-33/h5-23,28-29,34-38,44,49H,24-27H2,1-4H3,(H,45,50)(H,46,51)(H,47,52)(H,48,53)/p+1/fC42H53N6O6/h44-48H/q+1
InChI_3D	1S/C42H52N6O6/c1-28(2)35(39(50)45-26-32-20-12-7-13-21-32)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)54-27-33-22-14-15-23-43-33/h5-23,28-29,34-38,44,49H,24-27H2,1-4H3,(H,45,50)(H,46,51)(H,47,52)(H,48,53)/p+1/t34-,35-,36-,37+,38+/m0/s1
AuxInfo	1/1/N:28,29,30,31,1,3,2,4,5,8,9,6,7,10,11,12,13,16,17,14,15,18,19,32,34,33,35,39,40,20,22,21,23,41,36,38,37,42,24,26,25,27,43,48,44,46,45,47,53,49,51,50,52,54/E:(1,2)(3,4)(8,9)(10,11)(12,13)(16,17)(18,19)(20,21)/F:m/E:m/rA:107cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNN+OOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;s24s33;s25s36;s26s41;s27s38;s34s37;d24;d25;d26;d27;s42;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;s48;s53;s48;/rC:8.0185,9.3453,0;4.9466,-1.8806,0;13.7024,1.6917,0;7.0184,9.3511,0;8.5184,8.4792,0;4.9467,-.8805,0;5.8097,-2.3857,0;12.8364,1.1917,0;13.7083,2.6917,0;;-.8675,.4975,0;6.5133,8.4821,0;8.0133,7.6102,0;5.8187,-.3805,0;6.6817,-1.8856,0;11.9673,1.6969,0;12.8392,3.1969,0;.8675,.4975,0;-.8675,1.5027,0;7.0081,7.6072,0;6.6906,-.8805,0;11.9644,2.702,0;.8675,1.5027,0;9.0792,1.4874,0;8.2198,3.722,0;5.4907,4.7301,0;3.2561,3.8707,0;6.8475,1.628,0;6.4855,2.9951,0;5.3501,2.4985,0;3.983,2.1365,0;6.1287,6.0942,0;8.2087,-.01,0;10.4514,3.5815,0;2.3856,2.3732,0;8.2146,1.99,0;8.7223,4.5866,0;4.9881,3.8656,0;7.3501,2.4926,0;4.4856,3.001,0;6.9932,5.5917,0;7.8578,5.0891,0;0,2.0104,0;9.0762,.4875,0;8.7172,2.8545,0;6.4907,4.7271,0;4.1236,4.3681,0;9.5869,4.084,0;9.9467,1.9849,0;7.2198,3.725,0;4.9932,5.5976,0;2.3915,4.3732,0;8.3603,5.9537,0;3.2531,2.8707,0;8.2697,9.7776,0;4.5129,-2.1293,0;14.1347,1.4404,0;6.7704,9.7853,0;9.0184,8.4785,0;4.514,-.6299,0;5.8075,-2.8856,0;12.8356,.6917,0;14.1424,2.9398,0;0,-.5,0;-1.3001,.2469,0;6.0133,8.4851,0;8.2633,7.1772,0;5.8187,.1195,0;7.1133,-2.1382,0;11.5343,1.4469,0;12.8422,3.6969,0;1.3001,.2469,0;-1.3012,1.7514,0;7.2798,1.3767,0;6.4153,1.8793,0;6.5963,1.1957,0;6.2343,2.5628,0;6.7368,3.4274,0;6.0533,3.2464,0;5.0988,2.0662,0;5.6014,2.9307,0;5.7824,2.2472,0;4.4153,1.8852,0;3.5507,2.3877,0;3.7317,1.7042,0;5.8774,5.662,0;5.6964,6.3455,0;7.96,.4238,0;8.4575,-.4437,0;10.2001,3.1492,0;10.7027,4.0138,0;2.1369,2.807,0;2.6343,1.9395,0;7.9634,1.5577,0;8.9736,5.0189,0;5.4204,3.6143,0;7.6014,2.9248,0;4.0533,3.2523,0;7.2445,6.024,0;7.6065,4.6569,0;9.5085,.2362,0;9.2172,2.8531,0;6.7394,4.2934,0;4.125,4.8681,0;9.3356,3.6518,0;8.8603,5.9522,0;9.8381,4.5163,0;
Duplicates	CHEMBL107125_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107000-0000107249/CHEMBL107125_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107000-0000107249/CHEMBL107125_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107000-0000107249/CHEMBL107125_p7.sdf