CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL104966_p7 (5155)

Formula C₄₄H₅₆N₅O₆

MW 750.96

InChIKey FLCJUYJOFGNZSU-PWSZAOFHNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 111

Number_Heavy_Atoms 55

Number_Rings 4

Number_Bonds 114

Rotat_Bonds 25

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 6.91

logP 5.5689

PSA 162.47

MR 214.644

ABS 0.17

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -86.03617

PM7_Total_Energy_ev -8858.66

PM7_Electronic_Energy_ev -115172.13889

PM7_Dipole_Debye 3.91212

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.339

PM7_LUMO_Energy_ev -3.012

PM7_COSMO_Area_square_ang 696.2

PM7_COSMO_Volue_cubic_ang 977.98

PM7_Electron_Affinity_ev 3.012

PM7_Ionization_Energy_ev 11.339

PM7_Energy_Gap_ev 8.327

PM7_Global_Hardness_ev 4.1635

PM7_Global_Softness_ev 0.24018253872943437

PM7_Chemical_Potential_ev -7.1755

PM7_Electronigativity_ev 7.1755

PM7_Back_Donation_Energy_ev -1.040875

PM7_Electrophilicity_ev 6.183235288819503

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

InChI 1/C44H55N5O6/c1-30(2)36(40(51)46-28-33-22-14-8-15-23-33)48-41(52)37(45-27-32-20-12-7-13-21-32)38(50)35(26-31-18-10-6-11-19-31)47-42(53)39(44(3,4)5)49-43(54)55-29-34-24-16-9-17-25-34/h6-25,30,35-39,45,50H,26-29H2,1-5H3,(H,46,51)(H,47,53)(H,48,52)(H,49,54)/p+1/fC44H56N5O6/h45-49H/q+1

InChI_3D 1S/C44H55N5O6/c1-30(2)36(40(51)46-28-33-22-14-8-15-23-33)48-41(52)37(45-27-32-20-12-7-13-21-32)38(50)35(26-31-18-10-6-11-19-31)47-42(53)39(44(3,4)5)49-43(54)55-29-34-24-16-9-17-25-34/h6-25,30,35-39,45,50H,26-29H2,1-5H3,(H,46,51)(H,47,53)(H,48,52)(H,49,54)/p+1/t35-,36-,37+,38+,39+/m0/s1

AuxInfo 1/1/N:29,30,31,32,33,1,3,2,4,5,6,9,10,7,8,11,12,13,14,17,18,15,16,19,20,34,36,35,37,41,21,23,22,24,42,38,39,43,40,25,26,27,28,44,49,45,47,46,48,54,50,51,52,53,55/E:(1,2)(3,4,5)(10,11)(12,13)(14,15)(16,17)(18,19)(20,21)(22,23)(24,25)/F:m/E:m/rA:111cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNN+OOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;s27;s29s30s38;s34;s39s42;s31s32s33s40;s25s35;s26s38;s27s42;s28s40;s36s39;d25;d26;d27;d28;s43;s28s37;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;s32;s33;s33;s33;s34;s34;s35;s35;s36;s36;s37;s37;s38;s39;s40;s41;s42;s43;s45;s46;s47;s48;s49;s54;s49;/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;3.5,5.8764,0;2.5,4.8764,0;-4.5,4.8764,0;-3.5,5.8764,0;-3.5,3.8764,0;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;-3.5,4.8764,0;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;3.5,6.3764,0;3.5,5.3764,0;4,5.8764,0;3,4.8764,0;2,4.8764,0;2.5,4.3764,0;-4.5,4.3764,0;-4.5,5.3764,0;-5,4.8764,0;-4,5.8764,0;-3,5.8764,0;-3.5,6.3764,0;-3,3.8764,0;-4,3.8764,0;-3.5,3.3764,0;-.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 CHEMBL104966_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104750-0000104999/CHEMBL104966_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104750-0000104999/CHEMBL104966_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104750-0000104999/CHEMBL104966_p7.sdf

Formula	C₄₄H₅₆N₅O₆
MW	750.96
InChIKey	FLCJUYJOFGNZSU-PWSZAOFHNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	111
Number_Heavy_Atoms	55
Number_Rings	4
Number_Bonds	114
Rotat_Bonds	25
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	6.91
logP	5.5689
PSA	162.47
MR	214.644
ABS	0.17
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-86.03617
PM7_Total_Energy_ev	-8858.66
PM7_Electronic_Energy_ev	-115172.13889
PM7_Dipole_Debye	3.91212
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.339
PM7_LUMO_Energy_ev	-3.012
PM7_COSMO_Area_square_ang	696.2
PM7_COSMO_Volue_cubic_ang	977.98
PM7_Electron_Affinity_ev	3.012
PM7_Ionization_Energy_ev	11.339
PM7_Energy_Gap_ev	8.327
PM7_Global_Hardness_ev	4.1635
PM7_Global_Softness_ev	0.24018253872943437
PM7_Chemical_Potential_ev	-7.1755
PM7_Electronigativity_ev	7.1755
PM7_Back_Donation_Energy_ev	-1.040875
PM7_Electrophilicity_ev	6.183235288819503
OPENEYE_Name	benzyl-[(1~{R},2~{R},3~{S})-1-[[(1~{S})-1-(benzylcarbamoyl)-2-methyl-propyl]carbamoyl]-3-[[(2~{S})-2-(benzyloxycarbonylamino)-3,3-dimethyl-butanoyl]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(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)NCc1ccccc1)C(C)C)[NH2+]Cc1ccccc1)O)Cc1ccccc1)C(C)(C)C)OCc1ccccc1
InChI	1/C44H55N5O6/c1-30(2)36(40(51)46-28-33-22-14-8-15-23-33)48-41(52)37(45-27-32-20-12-7-13-21-32)38(50)35(26-31-18-10-6-11-19-31)47-42(53)39(44(3,4)5)49-43(54)55-29-34-24-16-9-17-25-34/h6-25,30,35-39,45,50H,26-29H2,1-5H3,(H,46,51)(H,47,53)(H,48,52)(H,49,54)/p+1/fC44H56N5O6/h45-49H/q+1
InChI_3D	1S/C44H55N5O6/c1-30(2)36(40(51)46-28-33-22-14-8-15-23-33)48-41(52)37(45-27-32-20-12-7-13-21-32)38(50)35(26-31-18-10-6-11-19-31)47-42(53)39(44(3,4)5)49-43(54)55-29-34-24-16-9-17-25-34/h6-25,30,35-39,45,50H,26-29H2,1-5H3,(H,46,51)(H,47,53)(H,48,52)(H,49,54)/p+1/t35-,36-,37+,38+,39+/m0/s1
AuxInfo	1/1/N:29,30,31,32,33,1,3,2,4,5,6,9,10,7,8,11,12,13,14,17,18,15,16,19,20,34,36,35,37,41,21,23,22,24,42,38,39,43,40,25,26,27,28,44,49,45,47,46,48,54,50,51,52,53,55/E:(1,2)(3,4,5)(10,11)(12,13)(14,15)(16,17)(18,19)(20,21)(22,23)(24,25)/F:m/E:m/rA:111cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNN+OOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;s27;s29s30s38;s34;s39s42;s31s32s33s40;s25s35;s26s38;s27s42;s28s40;s36s39;d25;d26;d27;d28;s43;s28s37;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;s32;s33;s33;s33;s34;s34;s35;s35;s36;s36;s37;s37;s38;s39;s40;s41;s42;s43;s45;s46;s47;s48;s49;s54;s49;/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;3.5,5.8764,0;2.5,4.8764,0;-4.5,4.8764,0;-3.5,5.8764,0;-3.5,3.8764,0;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;-3.5,4.8764,0;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;3.5,6.3764,0;3.5,5.3764,0;4,5.8764,0;3,4.8764,0;2,4.8764,0;2.5,4.3764,0;-4.5,4.3764,0;-4.5,5.3764,0;-5,4.8764,0;-4,5.8764,0;-3,5.8764,0;-3.5,6.3764,0;-3,3.8764,0;-4,3.8764,0;-3.5,3.3764,0;-.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	CHEMBL104966_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104750-0000104999/CHEMBL104966_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104750-0000104999/CHEMBL104966_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104750-0000104999/CHEMBL104966_p7.sdf