CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL105301_p7 (5500)

Formula C₄₆H₅₂N₅O₆

MW 770.95

InChIKey UIUVVYHPBWPHDQ-SICTYNOLNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 109

Number_Heavy_Atoms 57

Number_Rings 5

Number_Bonds 113

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 6.89

logP 5.8955

PSA 162.47

MR 220.163

ABS 0.17

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -31.82261

PM7_Total_Energy_ev -9049.25744

PM7_Electronic_Energy_ev -118299.60072

PM7_Dipole_Debye 9.71545

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.269

PM7_LUMO_Energy_ev -3.218

PM7_COSMO_Area_square_ang 712.6

PM7_COSMO_Volue_cubic_ang 987.11

PM7_Electron_Affinity_ev 3.218

PM7_Ionization_Energy_ev 11.269

PM7_Energy_Gap_ev 8.051

PM7_Global_Hardness_ev 4.0255

PM7_Global_Softness_ev 0.24841634579555336

PM7_Chemical_Potential_ev -7.2435

PM7_Electronigativity_ev 7.2435

PM7_Back_Donation_Energy_ev -1.006375

PM7_Electrophilicity_ev 6.516990715439076

OPENEYE_Name benzyl-[(1~{R},2~{R},3~{S})-1-[[(1~{S})-1-(benzylcarbamoyl)-2-methyl-propyl]carbamoyl]-3-[[(2~{S})-2-(benzyloxycarbonylamino)-2-phenyl-acetyl]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(c4ccccc4)NC(=O)OCc5ccccc5

Canonical_SMILES O=C(N[C@@H](c1ccccc1)C(=O)N[C@H]([C@H]([C@H](C(=O)N[C@H](C(=O)NCc1ccccc1)C(C)C)[NH2+]Cc1ccccc1)O)Cc1ccccc1)OCc1ccccc1

InChI 1/C46H51N5O6/c1-32(2)39(43(53)48-30-35-22-12-5-13-23-35)50-45(55)41(47-29-34-20-10-4-11-21-34)42(52)38(28-33-18-8-3-9-19-33)49-44(54)40(37-26-16-7-17-27-37)51-46(56)57-31-36-24-14-6-15-25-36/h3-27,32,38-42,47,52H,28-31H2,1-2H3,(H,48,53)(H,49,54)(H,50,55)(H,51,56)/p+1/fC46H52N5O6/h47-51H/q+1

InChI_3D 1S/C46H51N5O6/c1-32(2)39(43(53)48-30-35-22-12-5-13-23-35)50-45(55)41(47-29-34-20-10-4-11-21-34)42(52)38(28-33-18-8-3-9-19-33)49-44(54)40(37-26-16-7-17-27-37)51-46(56)57-31-36-24-14-6-15-25-36/h3-27,32,38-42,47,52H,28-31H2,1-2H3,(H,48,53)(H,49,54)(H,50,55)(H,51,56)/p+1/t38-,39-,40-,41+,42+/m0/s1

AuxInfo 1/1/N:35,36,1,3,2,4,5,6,7,10,11,8,9,12,13,14,15,16,17,20,21,18,19,22,23,24,25,37,39,38,40,44,26,28,27,29,30,45,42,41,43,46,32,31,33,34,51,47,49,48,50,56,53,52,54,55,57/E:(1,2)(8,9)(10,11)(12,13)(14,15)(16,17)(18,19)(20,21)(22,23)(24,25)(26,27)/F:m/E:m/rA:109cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNN+OOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;d1;s1;d2;s2;d3;s3;d4;s4;d5;s5;s6;d7;s8;d9;s10;d11;s12;d13;s14;d15;d16s17;d18s19;d20s21;d22s23;d24s25;;;;;;;s26;s27;s28;s29;s30s31;s32;s33;s35s36s42;s37;s43s45;s32s38;s33s42;s31s45;s34s41;s39s43;d31;d32;d33;d34;s46;s34s40;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s17;s18;s19;s20;s21;s22;s23;s24;s25;s35;s35;s35;s36;s36;s36;s37;s37;s38;s38;s39;s39;s40;s40;s41;s42;s43;s44;s45;s46;s47;s48;s49;s50;s51;s56;s51;/rC:;7.4887,5.9962,0;0,11.7708,0;-5.1071,9.3816,0;-6.2604,4.8764,0;-.8675,.4975,0;.8675,.4975,0;6.6241,5.4937,0;7.4916,6.9963,0;.8675,11.2733,0;-.8675,11.2733,0;-5.11,8.3816,0;-4.2425,9.8842,0;-5.7629,5.7439,0;-5.7629,4.0089,0;-.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;-4.2395,7.879,0;-3.372,9.3816,0;-4.7577,5.7439,0;-4.7577,4.0089,0;0,2.0104,0;5.7476,7.0014,0;0,9.7604,0;-3.366,8.3764,0;-4.25,4.8764,0;-1.5,4.8764,0;2.5,7.8764,0;1,6.0104,0;-1.634,6.3764,0;3.5,5.8764,0;2.5,4.8764,0;0,3.0104,0;4.2321,7.8764,0;0,8.0104,0;-2.5,7.8764,0;-2.5,4.8764,0;2.5,6.8764,0;0,6.0104,0;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;-1,5.7425,0;1.634,8.3764,0;1.5,5.1444,0;-.7679,5.8764,0;1,5.0104,0;-1.634,7.3764,0;0,-.5,0;7.9217,5.7462,0;0,12.2708,0;-5.5401,9.6316,0;-6.7604,4.8764,0;-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;-5.5434,8.1322,0;-4.2432,10.3842,0;-6.0135,6.1766,0;-6.0135,3.5763,0;-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;-4.2409,7.379,0;-2.9397,9.6328,0;-4.509,6.1777,0;-4.509,3.5752,0;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;-2.75,7.4434,0;-2.25,8.3094,0;-2.5,4.3764,0;3,6.8764,0;-.5,6.0104,0;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;-2.933,6.1264,0;.5,7.0104,0;1.25,4.5774,0;-.5,7.0104,0;

Duplicates CHEMBL105301_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105250-0000105499/CHEMBL105301_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105250-0000105499/CHEMBL105301_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105250-0000105499/CHEMBL105301_p7.sdf

Formula	C₄₆H₅₂N₅O₆
MW	770.95
InChIKey	UIUVVYHPBWPHDQ-SICTYNOLNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	109
Number_Heavy_Atoms	57
Number_Rings	5
Number_Bonds	113
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	6.89
logP	5.8955
PSA	162.47
MR	220.163
ABS	0.17
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-31.82261
PM7_Total_Energy_ev	-9049.25744
PM7_Electronic_Energy_ev	-118299.60072
PM7_Dipole_Debye	9.71545
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.269
PM7_LUMO_Energy_ev	-3.218
PM7_COSMO_Area_square_ang	712.6
PM7_COSMO_Volue_cubic_ang	987.11
PM7_Electron_Affinity_ev	3.218
PM7_Ionization_Energy_ev	11.269
PM7_Energy_Gap_ev	8.051
PM7_Global_Hardness_ev	4.0255
PM7_Global_Softness_ev	0.24841634579555336
PM7_Chemical_Potential_ev	-7.2435
PM7_Electronigativity_ev	7.2435
PM7_Back_Donation_Energy_ev	-1.006375
PM7_Electrophilicity_ev	6.516990715439076
OPENEYE_Name	benzyl-[(1~{R},2~{R},3~{S})-1-[[(1~{S})-1-(benzylcarbamoyl)-2-methyl-propyl]carbamoyl]-3-[[(2~{S})-2-(benzyloxycarbonylamino)-2-phenyl-acetyl]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(c4ccccc4)NC(=O)OCc5ccccc5
Canonical_SMILES	O=C(N[C@@H](c1ccccc1)C(=O)N[C@H]([C@H]([C@H](C(=O)N[C@H](C(=O)NCc1ccccc1)C(C)C)[NH2+]Cc1ccccc1)O)Cc1ccccc1)OCc1ccccc1
InChI	1/C46H51N5O6/c1-32(2)39(43(53)48-30-35-22-12-5-13-23-35)50-45(55)41(47-29-34-20-10-4-11-21-34)42(52)38(28-33-18-8-3-9-19-33)49-44(54)40(37-26-16-7-17-27-37)51-46(56)57-31-36-24-14-6-15-25-36/h3-27,32,38-42,47,52H,28-31H2,1-2H3,(H,48,53)(H,49,54)(H,50,55)(H,51,56)/p+1/fC46H52N5O6/h47-51H/q+1
InChI_3D	1S/C46H51N5O6/c1-32(2)39(43(53)48-30-35-22-12-5-13-23-35)50-45(55)41(47-29-34-20-10-4-11-21-34)42(52)38(28-33-18-8-3-9-19-33)49-44(54)40(37-26-16-7-17-27-37)51-46(56)57-31-36-24-14-6-15-25-36/h3-27,32,38-42,47,52H,28-31H2,1-2H3,(H,48,53)(H,49,54)(H,50,55)(H,51,56)/p+1/t38-,39-,40-,41+,42+/m0/s1
AuxInfo	1/1/N:35,36,1,3,2,4,5,6,7,10,11,8,9,12,13,14,15,16,17,20,21,18,19,22,23,24,25,37,39,38,40,44,26,28,27,29,30,45,42,41,43,46,32,31,33,34,51,47,49,48,50,56,53,52,54,55,57/E:(1,2)(8,9)(10,11)(12,13)(14,15)(16,17)(18,19)(20,21)(22,23)(24,25)(26,27)/F:m/E:m/rA:109cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNN+OOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;d1;s1;d2;s2;d3;s3;d4;s4;d5;s5;s6;d7;s8;d9;s10;d11;s12;d13;s14;d15;d16s17;d18s19;d20s21;d22s23;d24s25;;;;;;;s26;s27;s28;s29;s30s31;s32;s33;s35s36s42;s37;s43s45;s32s38;s33s42;s31s45;s34s41;s39s43;d31;d32;d33;d34;s46;s34s40;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s17;s18;s19;s20;s21;s22;s23;s24;s25;s35;s35;s35;s36;s36;s36;s37;s37;s38;s38;s39;s39;s40;s40;s41;s42;s43;s44;s45;s46;s47;s48;s49;s50;s51;s56;s51;/rC:;7.4887,5.9962,0;0,11.7708,0;-5.1071,9.3816,0;-6.2604,4.8764,0;-.8675,.4975,0;.8675,.4975,0;6.6241,5.4937,0;7.4916,6.9963,0;.8675,11.2733,0;-.8675,11.2733,0;-5.11,8.3816,0;-4.2425,9.8842,0;-5.7629,5.7439,0;-5.7629,4.0089,0;-.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;-4.2395,7.879,0;-3.372,9.3816,0;-4.7577,5.7439,0;-4.7577,4.0089,0;0,2.0104,0;5.7476,7.0014,0;0,9.7604,0;-3.366,8.3764,0;-4.25,4.8764,0;-1.5,4.8764,0;2.5,7.8764,0;1,6.0104,0;-1.634,6.3764,0;3.5,5.8764,0;2.5,4.8764,0;0,3.0104,0;4.2321,7.8764,0;0,8.0104,0;-2.5,7.8764,0;-2.5,4.8764,0;2.5,6.8764,0;0,6.0104,0;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;-1,5.7425,0;1.634,8.3764,0;1.5,5.1444,0;-.7679,5.8764,0;1,5.0104,0;-1.634,7.3764,0;0,-.5,0;7.9217,5.7462,0;0,12.2708,0;-5.5401,9.6316,0;-6.7604,4.8764,0;-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;-5.5434,8.1322,0;-4.2432,10.3842,0;-6.0135,6.1766,0;-6.0135,3.5763,0;-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;-4.2409,7.379,0;-2.9397,9.6328,0;-4.509,6.1777,0;-4.509,3.5752,0;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;-2.75,7.4434,0;-2.25,8.3094,0;-2.5,4.3764,0;3,6.8764,0;-.5,6.0104,0;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;-2.933,6.1264,0;.5,7.0104,0;1.25,4.5774,0;-.5,7.0104,0;
Duplicates	CHEMBL105301_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105250-0000105499/CHEMBL105301_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105250-0000105499/CHEMBL105301_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105250-0000105499/CHEMBL105301_p7.sdf