CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL104398_p7 (4568)

Formula C₄₄H₅₆N₅O₆

MW 750.96

InChIKey WZBLEGUFGOUOBE-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 26

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 6.84

logP 5.5689

PSA 162.47

MR 214.904

ABS 0.17

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -85.40087

PM7_Total_Energy_ev -8858.68564

PM7_Electronic_Energy_ev -114259.24269

PM7_Dipole_Debye 2.85143

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.504

PM7_LUMO_Energy_ev -3.001

PM7_COSMO_Area_square_ang 704.82

PM7_COSMO_Volue_cubic_ang 981.92

PM7_Electron_Affinity_ev 3.001

PM7_Ionization_Energy_ev 11.504

PM7_Energy_Gap_ev 8.503

PM7_Global_Hardness_ev 4.2515

PM7_Global_Softness_ev 0.2352111019640127

PM7_Chemical_Potential_ev -7.2525

PM7_Electronigativity_ev 7.2525

PM7_Back_Donation_Energy_ev -1.062875

PM7_Electrophilicity_ev 6.1859057097495

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

SMILES c1ccc(cc1)CC(C(C(C(=O)NC(C(=O)NCc2ccccc2)CC(C)C)[NH2+]Cc3ccccc3)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](C(=O)N[C@H](C(=O)NCc1ccccc1)CC(C)C)[NH2+]Cc1ccccc1)O)Cc1ccccc1)C(C)C)OCc1ccccc1

InChI 1/C44H55N5O6/c1-30(2)25-37(41(51)46-28-34-21-13-7-14-22-34)48-43(53)39(45-27-33-19-11-6-12-20-33)40(50)36(26-32-17-9-5-10-18-32)47-42(52)38(31(3)4)49-44(54)55-29-35-23-15-8-16-24-35/h5-24,30-31,36-40,45,50H,25-29H2,1-4H3,(H,46,51)(H,47,52)(H,48,53)(H,49,54)/p+1/fC44H56N5O6/h45-49H/q+1

InChI_3D 1S/C44H55N5O6/c1-30(2)25-37(41(51)46-28-34-21-13-7-14-22-34)48-43(53)39(45-27-33-19-11-6-12-20-33)40(50)36(26-32-17-9-5-10-18-32)47-42(52)38(31(3)4)49-44(54)55-29-35-23-15-8-16-24-35/h5-24,30-31,36-40,45,50H,25-29H2,1-4H3,(H,46,51)(H,47,52)(H,48,53)(H,49,54)/p+1/t36-,37-,38-,39+,40+/m0/s1

AuxInfo 1/1/N:29,30,31,32,1,3,2,4,5,6,9,10,7,8,11,12,13,14,17,18,15,16,19,20,37,33,35,34,36,41,42,21,23,22,24,43,38,40,39,44,25,27,26,28,49,45,47,46,48,54,50,52,51,53,55/E:(1,2)(3,4)(9,10)(11,12)(13,14)(15,16)(17,18)(19,20)(21,22)(23,24)/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;;s25s37;s26;s27;s29s30s37;s31s32s40;s33;s39s43;s25s34;s26s38;s27s43;s28s40;s35s39;d25;d26;d27;d28;s44;s28s36;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;s34;s34;s35;s35;s36;s36;s37;s37;s38;s39;s40;s41;s42;s43;s44;s45;s46;s47;s48;s49;s54;s49;/rC:;1.3712,12.8495,0;5.7604,6.0104,0;-6.8391,9.3816,0;-.8675,.4975,0;.8675,.4975,0;1.8738,11.9849,0;.3712,12.8524,0;5.2629,5.1429,0;5.2629,6.8779,0;-6.842,8.3816,0;-5.9745,9.8842,0;-.8675,1.5027,0;.8675,1.5027,0;1.3712,11.1144,0;-.1314,11.9819,0;4.2577,5.1429,0;4.2577,6.8779,0;-5.9715,7.879,0;-5.104,9.3816,0;0,2.0104,0;.366,11.1085,0;3.75,6.0104,0;-5.0981,8.3764,0;-.134,8.5104,0;0,7.0104,0;-1.5,4.8764,0;-3.366,6.3764,0;2.866,9.5104,0;3.866,8.5104,0;-3.5,3.8764,0;-4.5,4.8764,0;0,3.0104,0;-.134,10.2425,0;2,6.0104,0;-4.2321,7.8764,0;1.866,8.5104,0;.866,8.5104,0;0,6.0104,0;-2.5,4.8764,0;2.866,8.5104,0;-3.5,4.8764,0;0,4.0104,0;0,5.0104,0;-.634,9.3764,0;.866,7.5104,0;-1,4.0104,0;-2.5,5.8764,0;1,6.0104,0;-.634,7.6444,0;-.866,7.5104,0;-1,5.7425,0;-4.2321,5.8764,0;1,5.0104,0;-3.366,7.3764,0;0,-.5,0;1.6212,13.2825,0;6.2604,6.0104,0;-7.2721,9.6316,0;-1.3001,.2469,0;1.3001,.2469,0;2.3737,11.9857,0;.1218,13.2858,0;5.5135,4.7103,0;5.5135,7.3106,0;-7.2754,8.1322,0;-5.9753,10.3842,0;-1.3012,1.7514,0;1.3012,1.7514,0;1.6224,10.6821,0;-.6314,11.9834,0;4.009,4.7092,0;4.009,7.3116,0;-5.973,7.379,0;-4.6717,9.6328,0;2.366,9.5104,0;3.366,9.5104,0;2.866,10.0104,0;3.866,9.0104,0;3.866,8.0104,0;4.366,8.5104,0;-3,3.8764,0;-4,3.8764,0;-3.5,3.3764,0;-4.5,4.3764,0;-4.5,5.3764,0;-5,4.8764,0;-.5,3.0104,0;.5,3.0104,0;.299,9.9925,0;-.567,10.4925,0;2,5.5104,0;2,6.5104,0;-4.4821,7.4434,0;-3.9821,8.3094,0;1.866,9.0104,0;1.866,8.0104,0;.866,9.0104,0;-.5,6.0104,0;-2.5,4.3764,0;2.866,8.0104,0;-3.5,5.3764,0;.5,4.0104,0;-.5,5.0104,0;-1.134,9.3764,0;1.299,7.2604,0;-1.25,3.5774,0;-2.067,6.1264,0;1,5.5104,0;1.25,4.5774,0;1,6.5104,0;

Duplicates CHEMBL104398_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104250-0000104499/CHEMBL104398_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104250-0000104499/CHEMBL104398_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104250-0000104499/CHEMBL104398_p7.sdf

Formula	C₄₄H₅₆N₅O₆
MW	750.96
InChIKey	WZBLEGUFGOUOBE-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	26
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	6.84
logP	5.5689
PSA	162.47
MR	214.904
ABS	0.17
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-85.40087
PM7_Total_Energy_ev	-8858.68564
PM7_Electronic_Energy_ev	-114259.24269
PM7_Dipole_Debye	2.85143
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.504
PM7_LUMO_Energy_ev	-3.001
PM7_COSMO_Area_square_ang	704.82
PM7_COSMO_Volue_cubic_ang	981.92
PM7_Electron_Affinity_ev	3.001
PM7_Ionization_Energy_ev	11.504
PM7_Energy_Gap_ev	8.503
PM7_Global_Hardness_ev	4.2515
PM7_Global_Softness_ev	0.2352111019640127
PM7_Chemical_Potential_ev	-7.2525
PM7_Electronigativity_ev	7.2525
PM7_Back_Donation_Energy_ev	-1.062875
PM7_Electrophilicity_ev	6.1859057097495
OPENEYE_Name	benzyl-[(1~{R},2~{R},3~{S})-1-[[(1~{S})-1-(benzylcarbamoyl)-3-methyl-butyl]carbamoyl]-3-[[(2~{S})-2-(benzyloxycarbonylamino)-3-methyl-butanoyl]amino]-2-hydroxy-4-phenyl-butyl]ammonium
SMILES	c1ccc(cc1)CC(C(C(C(=O)NC(C(=O)NCc2ccccc2)CC(C)C)[NH2+]Cc3ccccc3)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](C(=O)N[C@H](C(=O)NCc1ccccc1)CC(C)C)[NH2+]Cc1ccccc1)O)Cc1ccccc1)C(C)C)OCc1ccccc1
InChI	1/C44H55N5O6/c1-30(2)25-37(41(51)46-28-34-21-13-7-14-22-34)48-43(53)39(45-27-33-19-11-6-12-20-33)40(50)36(26-32-17-9-5-10-18-32)47-42(52)38(31(3)4)49-44(54)55-29-35-23-15-8-16-24-35/h5-24,30-31,36-40,45,50H,25-29H2,1-4H3,(H,46,51)(H,47,52)(H,48,53)(H,49,54)/p+1/fC44H56N5O6/h45-49H/q+1
InChI_3D	1S/C44H55N5O6/c1-30(2)25-37(41(51)46-28-34-21-13-7-14-22-34)48-43(53)39(45-27-33-19-11-6-12-20-33)40(50)36(26-32-17-9-5-10-18-32)47-42(52)38(31(3)4)49-44(54)55-29-35-23-15-8-16-24-35/h5-24,30-31,36-40,45,50H,25-29H2,1-4H3,(H,46,51)(H,47,52)(H,48,53)(H,49,54)/p+1/t36-,37-,38-,39+,40+/m0/s1
AuxInfo	1/1/N:29,30,31,32,1,3,2,4,5,6,9,10,7,8,11,12,13,14,17,18,15,16,19,20,37,33,35,34,36,41,42,21,23,22,24,43,38,40,39,44,25,27,26,28,49,45,47,46,48,54,50,52,51,53,55/E:(1,2)(3,4)(9,10)(11,12)(13,14)(15,16)(17,18)(19,20)(21,22)(23,24)/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;;s25s37;s26;s27;s29s30s37;s31s32s40;s33;s39s43;s25s34;s26s38;s27s43;s28s40;s35s39;d25;d26;d27;d28;s44;s28s36;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;s34;s34;s35;s35;s36;s36;s37;s37;s38;s39;s40;s41;s42;s43;s44;s45;s46;s47;s48;s49;s54;s49;/rC:;1.3712,12.8495,0;5.7604,6.0104,0;-6.8391,9.3816,0;-.8675,.4975,0;.8675,.4975,0;1.8738,11.9849,0;.3712,12.8524,0;5.2629,5.1429,0;5.2629,6.8779,0;-6.842,8.3816,0;-5.9745,9.8842,0;-.8675,1.5027,0;.8675,1.5027,0;1.3712,11.1144,0;-.1314,11.9819,0;4.2577,5.1429,0;4.2577,6.8779,0;-5.9715,7.879,0;-5.104,9.3816,0;0,2.0104,0;.366,11.1085,0;3.75,6.0104,0;-5.0981,8.3764,0;-.134,8.5104,0;0,7.0104,0;-1.5,4.8764,0;-3.366,6.3764,0;2.866,9.5104,0;3.866,8.5104,0;-3.5,3.8764,0;-4.5,4.8764,0;0,3.0104,0;-.134,10.2425,0;2,6.0104,0;-4.2321,7.8764,0;1.866,8.5104,0;.866,8.5104,0;0,6.0104,0;-2.5,4.8764,0;2.866,8.5104,0;-3.5,4.8764,0;0,4.0104,0;0,5.0104,0;-.634,9.3764,0;.866,7.5104,0;-1,4.0104,0;-2.5,5.8764,0;1,6.0104,0;-.634,7.6444,0;-.866,7.5104,0;-1,5.7425,0;-4.2321,5.8764,0;1,5.0104,0;-3.366,7.3764,0;0,-.5,0;1.6212,13.2825,0;6.2604,6.0104,0;-7.2721,9.6316,0;-1.3001,.2469,0;1.3001,.2469,0;2.3737,11.9857,0;.1218,13.2858,0;5.5135,4.7103,0;5.5135,7.3106,0;-7.2754,8.1322,0;-5.9753,10.3842,0;-1.3012,1.7514,0;1.3012,1.7514,0;1.6224,10.6821,0;-.6314,11.9834,0;4.009,4.7092,0;4.009,7.3116,0;-5.973,7.379,0;-4.6717,9.6328,0;2.366,9.5104,0;3.366,9.5104,0;2.866,10.0104,0;3.866,9.0104,0;3.866,8.0104,0;4.366,8.5104,0;-3,3.8764,0;-4,3.8764,0;-3.5,3.3764,0;-4.5,4.3764,0;-4.5,5.3764,0;-5,4.8764,0;-.5,3.0104,0;.5,3.0104,0;.299,9.9925,0;-.567,10.4925,0;2,5.5104,0;2,6.5104,0;-4.4821,7.4434,0;-3.9821,8.3094,0;1.866,9.0104,0;1.866,8.0104,0;.866,9.0104,0;-.5,6.0104,0;-2.5,4.3764,0;2.866,8.0104,0;-3.5,5.3764,0;.5,4.0104,0;-.5,5.0104,0;-1.134,9.3764,0;1.299,7.2604,0;-1.25,3.5774,0;-2.067,6.1264,0;1,5.5104,0;1.25,4.5774,0;1,6.5104,0;
Duplicates	CHEMBL104398_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104250-0000104499/CHEMBL104398_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104250-0000104499/CHEMBL104398_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104250-0000104499/CHEMBL104398_p7.sdf