CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL102328_p7 (2483)

Formula C₄₁H₅₀N₅O₆

MW 708.88

InChIKey DCQDUHWLKDMVNO-VVMHQUFKNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 102

Number_Heavy_Atoms 52

Number_Rings 4

Number_Bonds 105

Rotat_Bonds 24

Unbranched_Chain 2

Chiral_Centers 5

ONatoms 11

HB_Donor 6

HB_Acceptor 5

OpenEye_HB_Donors 7

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 6

Lipinski_HB_Acceptors 11

Lipinski_Violations 4

XLogP3 0

XLogP 5.6

logP 4.5427

PSA 162.47

MR 200.483

ABS 0.17

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -71.83234

PM7_Total_Energy_ev -8408.86255

PM7_Electronic_Energy_ev -102865.13148

PM7_Dipole_Debye 2.12668

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.43

PM7_LUMO_Energy_ev -2.983

PM7_COSMO_Area_square_ang 662.42

PM7_COSMO_Volue_cubic_ang 910.35

PM7_Electron_Affinity_ev 2.983

PM7_Ionization_Energy_ev 11.43

PM7_Energy_Gap_ev 8.447

PM7_Global_Hardness_ev 4.2235

PM7_Global_Softness_ev 0.23677045104770925

PM7_Chemical_Potential_ev -7.2065

PM7_Electronigativity_ev 7.2065

PM7_Back_Donation_Energy_ev -1.055875

PM7_Electrophilicity_ev 6.148175950041435

OPENEYE_Name benzyl-[(1~{R},2~{R},3~{S})-1-[[(1~{S})-1-(benzylcarbamoyl)-2-methyl-propyl]carbamoyl]-3-[[(2~{S})-2-(benzyloxycarbonylamino)propanoyl]amino]-2-hydroxy-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)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)NCc1ccccc1)C(C)C)[NH2+]Cc1ccccc1)O)Cc1ccccc1)C)OCc1ccccc1

InChI 1/C41H49N5O6/c1-28(2)35(39(49)43-26-32-20-12-6-13-21-32)46-40(50)36(42-25-31-18-10-5-11-19-31)37(47)34(24-30-16-8-4-9-17-30)45-38(48)29(3)44-41(51)52-27-33-22-14-7-15-23-33/h4-23,28-29,34-37,42,47H,24-27H2,1-3H3,(H,43,49)(H,44,51)(H,45,48)(H,46,50)/p+1/fC41H50N5O6/h42-46H/q+1

InChI_3D 1S/C41H49N5O6/c1-28(2)35(39(49)43-26-32-20-12-6-13-21-32)46-40(50)36(42-25-31-18-10-5-11-19-31)37(47)34(24-30-16-8-4-9-17-30)45-38(48)29(3)44-41(51)52-27-33-22-14-7-15-23-33/h4-23,28-29,34-37,42,47H,24-27H2,1-3H3,(H,43,49)(H,44,51)(H,45,48)(H,46,50)/p+1/t29-,34-,35-,36+,37+/m0/s1

AuxInfo 1/1/N:30,31,29,1,3,2,4,5,6,9,10,7,8,11,12,13,14,17,18,15,16,19,20,32,34,33,35,39,38,21,23,22,24,40,36,37,41,27,25,26,28,46,42,45,44,43,51,49,47,48,50,52/E:(1,2)(8,9)(10,11)(12,13)(14,15)(16,17)(18,19)(20,21)(22,23)/F:m/E:m/rA:102cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNN+OOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;d1;s1;d2;s2;d3;s3;d4;s4;s5;d6;s7;d8;s9;d10;s11;d12;d13s14;d15s16;d17s18;d19s20;;;;;;;;s21;s22;s23;s24;s25;s26;s27s29;s30s31s36;s32;s37s40;s25s33;s26s36;s27s40;s28s38;s34s37;d25;d26;d27;d28;s41;s28s35;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s17;s18;s19;s20;s29;s29;s29;s30;s30;s30;s31;s31;s31;s32;s32;s33;s33;s34;s34;s35;s35;s36;s37;s38;s39;s40;s41;s42;s43;s44;s45;s46;s51;s46;/rC:;7.4887,5.9962,0;0,11.7708,0;-6.8391,9.3816,0;-.8675,.4975,0;.8675,.4975,0;6.6241,5.4937,0;7.4916,6.9963,0;.8675,11.2733,0;-.8675,11.2733,0;-6.842,8.3816,0;-5.9745,9.8842,0;-.8675,1.5027,0;.8675,1.5027,0;5.7535,5.9963,0;6.621,7.4989,0;.8675,10.2681,0;-.8675,10.2681,0;-5.9715,7.879,0;-5.104,9.3816,0;0,2.0104,0;5.7476,7.0014,0;0,9.7604,0;-5.0981,8.3764,0;2.5,7.8764,0;1,6.0104,0;-1.5,4.8764,0;-3.366,6.3764,0;-3.5,4.8764,0;3.5,5.8764,0;2.5,4.8764,0;0,3.0104,0;4.2321,7.8764,0;0,8.0104,0;-4.2321,7.8764,0;2.5,6.8764,0;0,6.0104,0;-2.5,4.8764,0;2.5,5.8764,0;0,4.0104,0;0,5.0104,0;3.366,8.3764,0;1.5,6.8764,0;-1,4.0104,0;-2.5,5.8764,0;0,7.0104,0;1.634,8.3764,0;1.5,5.1444,0;-1,5.7425,0;-4.2321,5.8764,0;1,5.0104,0;-3.366,7.3764,0;0,-.5,0;7.9217,5.7462,0;0,12.2708,0;-7.2721,9.6316,0;-1.3001,.2469,0;1.3001,.2469,0;6.6248,4.9937,0;7.9249,7.2456,0;1.3001,11.5239,0;-1.3002,11.5239,0;-7.2754,8.1322,0;-5.9753,10.3842,0;-1.3012,1.7514,0;1.3012,1.7514,0;5.3213,5.745,0;6.6225,7.9988,0;1.3012,10.0194,0;-1.3013,10.0194,0;-5.973,7.379,0;-4.6717,9.6328,0;-3.5,5.3764,0;-3.5,4.3764,0;-4,4.8764,0;3.5,6.3764,0;3.5,5.3764,0;4,5.8764,0;3,4.8764,0;2,4.8764,0;2.5,4.3764,0;-.5,3.0104,0;.5,3.0104,0;3.9821,7.4434,0;4.4821,8.3094,0;.5,8.0104,0;-.5,8.0104,0;-4.4821,7.4434,0;-3.9821,8.3094,0;3,6.8764,0;-.5,6.0104,0;-2.5,4.3764,0;2,5.8764,0;.5,4.0104,0;-.5,5.0104,0;3.366,8.8764,0;1.25,7.3094,0;-1.25,3.5774,0;-2.067,6.1264,0;.5,7.0104,0;1.25,4.5774,0;-.5,7.0104,0;

Duplicates CHEMBL102328_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102250-0000102499/CHEMBL102328_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102250-0000102499/CHEMBL102328_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102250-0000102499/CHEMBL102328_p7.sdf

Formula	C₄₁H₅₀N₅O₆
MW	708.88
InChIKey	DCQDUHWLKDMVNO-VVMHQUFKNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	102
Number_Heavy_Atoms	52
Number_Rings	4
Number_Bonds	105
Rotat_Bonds	24
Unbranched_Chain	2
Chiral_Centers	5
ONatoms	11
HB_Donor	6
HB_Acceptor	5
OpenEye_HB_Donors	7
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	6
Lipinski_HB_Acceptors	11
Lipinski_Violations	4
XLogP3	0
XLogP	5.6
logP	4.5427
PSA	162.47
MR	200.483
ABS	0.17
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-71.83234
PM7_Total_Energy_ev	-8408.86255
PM7_Electronic_Energy_ev	-102865.13148
PM7_Dipole_Debye	2.12668
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.43
PM7_LUMO_Energy_ev	-2.983
PM7_COSMO_Area_square_ang	662.42
PM7_COSMO_Volue_cubic_ang	910.35
PM7_Electron_Affinity_ev	2.983
PM7_Ionization_Energy_ev	11.43
PM7_Energy_Gap_ev	8.447
PM7_Global_Hardness_ev	4.2235
PM7_Global_Softness_ev	0.23677045104770925
PM7_Chemical_Potential_ev	-7.2065
PM7_Electronigativity_ev	7.2065
PM7_Back_Donation_Energy_ev	-1.055875
PM7_Electrophilicity_ev	6.148175950041435
OPENEYE_Name	benzyl-[(1~{R},2~{R},3~{S})-1-[[(1~{S})-1-(benzylcarbamoyl)-2-methyl-propyl]carbamoyl]-3-[[(2~{S})-2-(benzyloxycarbonylamino)propanoyl]amino]-2-hydroxy-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)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)NCc1ccccc1)C(C)C)[NH2+]Cc1ccccc1)O)Cc1ccccc1)C)OCc1ccccc1
InChI	1/C41H49N5O6/c1-28(2)35(39(49)43-26-32-20-12-6-13-21-32)46-40(50)36(42-25-31-18-10-5-11-19-31)37(47)34(24-30-16-8-4-9-17-30)45-38(48)29(3)44-41(51)52-27-33-22-14-7-15-23-33/h4-23,28-29,34-37,42,47H,24-27H2,1-3H3,(H,43,49)(H,44,51)(H,45,48)(H,46,50)/p+1/fC41H50N5O6/h42-46H/q+1
InChI_3D	1S/C41H49N5O6/c1-28(2)35(39(49)43-26-32-20-12-6-13-21-32)46-40(50)36(42-25-31-18-10-5-11-19-31)37(47)34(24-30-16-8-4-9-17-30)45-38(48)29(3)44-41(51)52-27-33-22-14-7-15-23-33/h4-23,28-29,34-37,42,47H,24-27H2,1-3H3,(H,43,49)(H,44,51)(H,45,48)(H,46,50)/p+1/t29-,34-,35-,36+,37+/m0/s1
AuxInfo	1/1/N:30,31,29,1,3,2,4,5,6,9,10,7,8,11,12,13,14,17,18,15,16,19,20,32,34,33,35,39,38,21,23,22,24,40,36,37,41,27,25,26,28,46,42,45,44,43,51,49,47,48,50,52/E:(1,2)(8,9)(10,11)(12,13)(14,15)(16,17)(18,19)(20,21)(22,23)/F:m/E:m/rA:102cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNN+OOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;d1;s1;d2;s2;d3;s3;d4;s4;s5;d6;s7;d8;s9;d10;s11;d12;d13s14;d15s16;d17s18;d19s20;;;;;;;;s21;s22;s23;s24;s25;s26;s27s29;s30s31s36;s32;s37s40;s25s33;s26s36;s27s40;s28s38;s34s37;d25;d26;d27;d28;s41;s28s35;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s17;s18;s19;s20;s29;s29;s29;s30;s30;s30;s31;s31;s31;s32;s32;s33;s33;s34;s34;s35;s35;s36;s37;s38;s39;s40;s41;s42;s43;s44;s45;s46;s51;s46;/rC:;7.4887,5.9962,0;0,11.7708,0;-6.8391,9.3816,0;-.8675,.4975,0;.8675,.4975,0;6.6241,5.4937,0;7.4916,6.9963,0;.8675,11.2733,0;-.8675,11.2733,0;-6.842,8.3816,0;-5.9745,9.8842,0;-.8675,1.5027,0;.8675,1.5027,0;5.7535,5.9963,0;6.621,7.4989,0;.8675,10.2681,0;-.8675,10.2681,0;-5.9715,7.879,0;-5.104,9.3816,0;0,2.0104,0;5.7476,7.0014,0;0,9.7604,0;-5.0981,8.3764,0;2.5,7.8764,0;1,6.0104,0;-1.5,4.8764,0;-3.366,6.3764,0;-3.5,4.8764,0;3.5,5.8764,0;2.5,4.8764,0;0,3.0104,0;4.2321,7.8764,0;0,8.0104,0;-4.2321,7.8764,0;2.5,6.8764,0;0,6.0104,0;-2.5,4.8764,0;2.5,5.8764,0;0,4.0104,0;0,5.0104,0;3.366,8.3764,0;1.5,6.8764,0;-1,4.0104,0;-2.5,5.8764,0;0,7.0104,0;1.634,8.3764,0;1.5,5.1444,0;-1,5.7425,0;-4.2321,5.8764,0;1,5.0104,0;-3.366,7.3764,0;0,-.5,0;7.9217,5.7462,0;0,12.2708,0;-7.2721,9.6316,0;-1.3001,.2469,0;1.3001,.2469,0;6.6248,4.9937,0;7.9249,7.2456,0;1.3001,11.5239,0;-1.3002,11.5239,0;-7.2754,8.1322,0;-5.9753,10.3842,0;-1.3012,1.7514,0;1.3012,1.7514,0;5.3213,5.745,0;6.6225,7.9988,0;1.3012,10.0194,0;-1.3013,10.0194,0;-5.973,7.379,0;-4.6717,9.6328,0;-3.5,5.3764,0;-3.5,4.3764,0;-4,4.8764,0;3.5,6.3764,0;3.5,5.3764,0;4,5.8764,0;3,4.8764,0;2,4.8764,0;2.5,4.3764,0;-.5,3.0104,0;.5,3.0104,0;3.9821,7.4434,0;4.4821,8.3094,0;.5,8.0104,0;-.5,8.0104,0;-4.4821,7.4434,0;-3.9821,8.3094,0;3,6.8764,0;-.5,6.0104,0;-2.5,4.3764,0;2,5.8764,0;.5,4.0104,0;-.5,5.0104,0;3.366,8.8764,0;1.25,7.3094,0;-1.25,3.5774,0;-2.067,6.1264,0;.5,7.0104,0;1.25,4.5774,0;-.5,7.0104,0;
Duplicates	CHEMBL102328_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102250-0000102499/CHEMBL102328_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102250-0000102499/CHEMBL102328_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102250-0000102499/CHEMBL102328_p7.sdf