CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL105245_p7 (5441)

Formula C₄₄H₅₆N₅O₆

MW 750.96

InChIKey MMCXFUSHMZUVDZ-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 3

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 6.43

logP 5.2213

PSA 162.47

MR 214.904

ABS 0.17

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -84.40457

PM7_Total_Energy_ev -8858.67556

PM7_Electronic_Energy_ev -113101.53992

PM7_Dipole_Debye 1.92018

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.462

PM7_LUMO_Energy_ev -2.796

PM7_COSMO_Area_square_ang 710.53

PM7_COSMO_Volue_cubic_ang 975.12

PM7_Electron_Affinity_ev 2.796

PM7_Ionization_Energy_ev 11.462

PM7_Energy_Gap_ev 8.666

PM7_Global_Hardness_ev 4.333

PM7_Global_Softness_ev 0.23078698361412417

PM7_Chemical_Potential_ev -7.129

PM7_Electronigativity_ev 7.129

PM7_Back_Donation_Energy_ev -1.08325

PM7_Electrophilicity_ev 5.864602007846758

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

SMILES c1ccc(cc1)CC[NH2+]C(C(=O)NC(C(=O)NCc2ccccc2)C(C)C)C(C(Cc3ccccc3)NC(=O)C(C(C)C)NC(=O)OCc4ccccc4)O

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+]CCc1ccccc1)O)Cc1ccccc1)C(C)C)OCc1ccccc1

InChI 1/C44H55N5O6/c1-30(2)37(41(51)46-28-34-21-13-7-14-22-34)48-43(53)39(45-26-25-32-17-9-5-10-18-32)40(50)36(27-33-19-11-6-12-20-33)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)37(41(51)46-28-34-21-13-7-14-22-34)48-43(53)39(45-26-25-32-17-9-5-10-18-32)40(50)36(27-33-19-11-6-12-20-33)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:29,30,31,32,1,2,3,4,5,6,7,8,9,10,11,12,13,14,15,16,17,18,19,20,33,37,34,35,36,41,42,21,22,23,24,43,38,40,39,44,25,27,26,28,49,45,47,46,48,54,50,52,51,53,55/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;s33;s25;s26;s27;s29s30s38;s31s32s40;s34;s39s43;s25s35;s26s38;s27s43;s28s40;s37s39;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:;3.7604,9.0104,0;-7.4887,4.2642,0;-6.8391,13.3816,0;-.8675,.4975,0;.8675,.4975,0;3.2629,9.8779,0;3.2629,8.1429,0;-6.6241,3.7616,0;-7.4916,5.2642,0;-6.842,12.3816,0;-5.9745,13.8842,0;-.8675,1.5027,0;.8675,1.5027,0;2.2577,9.8779,0;2.2577,8.1429,0;-5.7535,4.2642,0;-6.621,5.7668,0;-5.9715,11.879,0;-5.104,13.3816,0;0,2.0104,0;1.75,9.0104,0;-5.7476,5.2694,0;-5.0981,12.3764,0;-2.5,6.1444,0;-1,6.0104,0;-1.5,8.8764,0;-3.366,10.3764,0;-3.5,4.1444,0;-2.5,3.1444,0;-3.5,7.8764,0;-4.5,8.8764,0;0,3.0104,0;0,9.0104,0;-4.2321,6.1444,0;-4.2321,11.8764,0;0,4.0104,0;-2.5,5.1444,0;0,6.0104,0;-2.5,8.8764,0;-2.5,4.1444,0;-3.5,8.8764,0;0,8.0104,0;0,7.0104,0;-3.366,6.6444,0;-1.5,5.1444,0;-1,8.0104,0;-2.5,9.8764,0;0,5.0104,0;-1.634,6.6444,0;-1.5,6.8764,0;-1,9.7424,0;-4.2321,9.8764,0;1,7.0104,0;-3.366,11.3764,0;0,-.5,0;4.2604,9.0104,0;-7.9217,4.0142,0;-7.2721,13.6316,0;-1.3001,.2469,0;1.3001,.2469,0;3.5135,10.3105,0;3.5135,7.7102,0;-6.6248,3.2616,0;-7.9249,5.5136,0;-7.2754,12.1322,0;-5.9753,14.3842,0;-1.3012,1.7514,0;1.3012,1.7514,0;2.009,10.3116,0;2.009,7.7092,0;-5.3213,4.013,0;-6.6225,6.2668,0;-5.973,11.379,0;-4.6717,13.6328,0;-3.5,4.6444,0;-3.5,3.6444,0;-4,4.1444,0;-3,3.1444,0;-2,3.1444,0;-2.5,2.6444,0;-3,7.8764,0;-4,7.8764,0;-3.5,7.3764,0;-4.5,8.3764,0;-4.5,9.3764,0;-5,8.8764,0;-.5,3.0104,0;.5,3.0104,0;-.5,9.0104,0;0,9.5104,0;-3.9821,5.7114,0;-4.4821,6.5774,0;-4.4821,11.4434,0;-3.9821,12.3094,0;-.5,4.0104,0;.5,4.0104,0;-3,5.1444,0;.5,6.0104,0;-2.5,8.3764,0;-2,4.1444,0;-3.5,9.3764,0;.5,8.0104,0;-.5,7.0104,0;-3.366,7.1444,0;-1.25,4.7114,0;-1.25,7.5774,0;-2.067,10.1264,0;.5,5.0104,0;1.25,6.5774,0;-.5,5.0104,0;

Duplicates CHEMBL105245_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105000-0000105249/CHEMBL105245_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105000-0000105249/CHEMBL105245_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105000-0000105249/CHEMBL105245_p7.sdf

Formula	C₄₄H₅₆N₅O₆
MW	750.96
InChIKey	MMCXFUSHMZUVDZ-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	3
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	6.43
logP	5.2213
PSA	162.47
MR	214.904
ABS	0.17
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-84.40457
PM7_Total_Energy_ev	-8858.67556
PM7_Electronic_Energy_ev	-113101.53992
PM7_Dipole_Debye	1.92018
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.462
PM7_LUMO_Energy_ev	-2.796
PM7_COSMO_Area_square_ang	710.53
PM7_COSMO_Volue_cubic_ang	975.12
PM7_Electron_Affinity_ev	2.796
PM7_Ionization_Energy_ev	11.462
PM7_Energy_Gap_ev	8.666
PM7_Global_Hardness_ev	4.333
PM7_Global_Softness_ev	0.23078698361412417
PM7_Chemical_Potential_ev	-7.129
PM7_Electronigativity_ev	7.129
PM7_Back_Donation_Energy_ev	-1.08325
PM7_Electrophilicity_ev	5.864602007846758
OPENEYE_Name	[(1~{R},2~{R},3~{S})-1-[[(1~{S})-1-(benzylcarbamoyl)-2-methyl-propyl]carbamoyl]-3-[[(2~{S})-2-(benzyloxycarbonylamino)-3-methyl-butanoyl]amino]-2-hydroxy-4-phenyl-butyl]-(2-phenylethyl)ammonium
SMILES	c1ccc(cc1)CC[NH2+]C(C(=O)NC(C(=O)NCc2ccccc2)C(C)C)C(C(Cc3ccccc3)NC(=O)C(C(C)C)NC(=O)OCc4ccccc4)O
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+]CCc1ccccc1)O)Cc1ccccc1)C(C)C)OCc1ccccc1
InChI	1/C44H55N5O6/c1-30(2)37(41(51)46-28-34-21-13-7-14-22-34)48-43(53)39(45-26-25-32-17-9-5-10-18-32)40(50)36(27-33-19-11-6-12-20-33)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)37(41(51)46-28-34-21-13-7-14-22-34)48-43(53)39(45-26-25-32-17-9-5-10-18-32)40(50)36(27-33-19-11-6-12-20-33)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:29,30,31,32,1,2,3,4,5,6,7,8,9,10,11,12,13,14,15,16,17,18,19,20,33,37,34,35,36,41,42,21,22,23,24,43,38,40,39,44,25,27,26,28,49,45,47,46,48,54,50,52,51,53,55/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;s33;s25;s26;s27;s29s30s38;s31s32s40;s34;s39s43;s25s35;s26s38;s27s43;s28s40;s37s39;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:;3.7604,9.0104,0;-7.4887,4.2642,0;-6.8391,13.3816,0;-.8675,.4975,0;.8675,.4975,0;3.2629,9.8779,0;3.2629,8.1429,0;-6.6241,3.7616,0;-7.4916,5.2642,0;-6.842,12.3816,0;-5.9745,13.8842,0;-.8675,1.5027,0;.8675,1.5027,0;2.2577,9.8779,0;2.2577,8.1429,0;-5.7535,4.2642,0;-6.621,5.7668,0;-5.9715,11.879,0;-5.104,13.3816,0;0,2.0104,0;1.75,9.0104,0;-5.7476,5.2694,0;-5.0981,12.3764,0;-2.5,6.1444,0;-1,6.0104,0;-1.5,8.8764,0;-3.366,10.3764,0;-3.5,4.1444,0;-2.5,3.1444,0;-3.5,7.8764,0;-4.5,8.8764,0;0,3.0104,0;0,9.0104,0;-4.2321,6.1444,0;-4.2321,11.8764,0;0,4.0104,0;-2.5,5.1444,0;0,6.0104,0;-2.5,8.8764,0;-2.5,4.1444,0;-3.5,8.8764,0;0,8.0104,0;0,7.0104,0;-3.366,6.6444,0;-1.5,5.1444,0;-1,8.0104,0;-2.5,9.8764,0;0,5.0104,0;-1.634,6.6444,0;-1.5,6.8764,0;-1,9.7424,0;-4.2321,9.8764,0;1,7.0104,0;-3.366,11.3764,0;0,-.5,0;4.2604,9.0104,0;-7.9217,4.0142,0;-7.2721,13.6316,0;-1.3001,.2469,0;1.3001,.2469,0;3.5135,10.3105,0;3.5135,7.7102,0;-6.6248,3.2616,0;-7.9249,5.5136,0;-7.2754,12.1322,0;-5.9753,14.3842,0;-1.3012,1.7514,0;1.3012,1.7514,0;2.009,10.3116,0;2.009,7.7092,0;-5.3213,4.013,0;-6.6225,6.2668,0;-5.973,11.379,0;-4.6717,13.6328,0;-3.5,4.6444,0;-3.5,3.6444,0;-4,4.1444,0;-3,3.1444,0;-2,3.1444,0;-2.5,2.6444,0;-3,7.8764,0;-4,7.8764,0;-3.5,7.3764,0;-4.5,8.3764,0;-4.5,9.3764,0;-5,8.8764,0;-.5,3.0104,0;.5,3.0104,0;-.5,9.0104,0;0,9.5104,0;-3.9821,5.7114,0;-4.4821,6.5774,0;-4.4821,11.4434,0;-3.9821,12.3094,0;-.5,4.0104,0;.5,4.0104,0;-3,5.1444,0;.5,6.0104,0;-2.5,8.3764,0;-2,4.1444,0;-3.5,9.3764,0;.5,8.0104,0;-.5,7.0104,0;-3.366,7.1444,0;-1.25,4.7114,0;-1.25,7.5774,0;-2.067,10.1264,0;.5,5.0104,0;1.25,6.5774,0;-.5,5.0104,0;
Duplicates	CHEMBL105245_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105000-0000105249/CHEMBL105245_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105000-0000105249/CHEMBL105245_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105000-0000105249/CHEMBL105245_p7.sdf