CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL105188_p7 (5386)

Formula C₄₂H₅₁N₆O₇

MW 751.9

InChIKey TVDFBDUUUUHTCI-IZNCZVARNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 106

Number_Heavy_Atoms 55

Number_Rings 4

Number_Bonds 109

Rotat_Bonds 26

Unbranched_Chain 2

Chiral_Centers 5

ONatoms 13

HB_Donor 7

HB_Acceptor 6

OpenEye_HB_Donors 9

OpenEye_HB_Acceptors 6

Lipinski_HB_Donors 7

Lipinski_HB_Acceptors 13

Lipinski_Violations 3

XLogP3 0

XLogP 3.87

logP 4.0985

PSA 205.56

MR 208.197

ABS 0.17

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -116.89128

PM7_Total_Energy_ev -9027.21293

PM7_Electronic_Energy_ev -114700.75013

PM7_Dipole_Debye 7.42004

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.363

PM7_LUMO_Energy_ev -3.082

PM7_COSMO_Area_square_ang 697.79

PM7_COSMO_Volue_cubic_ang 940.65

PM7_Electron_Affinity_ev 3.082

PM7_Ionization_Energy_ev 11.363

PM7_Energy_Gap_ev 8.281

PM7_Global_Hardness_ev 4.1405

PM7_Global_Softness_ev 0.24151672503320856

PM7_Chemical_Potential_ev -7.2225

PM7_Electronigativity_ev 7.2225

PM7_Back_Donation_Energy_ev -1.035125

PM7_Electrophilicity_ev 6.299300356237169

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

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

InChI 1/C42H50N6O7/c1-28(2)36(48-42(54)55-27-32-21-13-6-14-22-32)40(52)46-33(23-29-15-7-3-8-16-29)38(50)37(44-25-30-17-9-4-10-18-30)41(53)47-34(24-35(43)49)39(51)45-26-31-19-11-5-12-20-31/h3-22,28,33-34,36-38,44,50H,23-27H2,1-2H3,(H2,43,49)(H,45,51)(H,46,52)(H,47,53)(H,48,54)/p+1/fC42H51N6O7/h44-48H,43H2/q+1

InChI_3D 1S/C42H50N6O7/c1-28(2)36(48-42(54)55-27-32-21-13-6-14-22-32)40(52)46-33(23-29-15-7-3-8-16-29)38(50)37(44-25-30-17-9-4-10-18-30)41(53)47-34(24-35(43)49)39(51)45-26-31-19-11-5-12-20-31/h3-22,28,33-34,36-38,44,50H,23-27H2,1-2H3,(H2,43,49)(H,45,51)(H,46,52)(H,47,53)(H,48,54)/p+1/t33-,34-,36-,37+,38+/m0/s1

AuxInfo 1/1/N:30,31,1,3,2,4,5,6,9,10,7,8,11,12,13,14,17,18,15,16,19,20,32,36,34,33,35,40,21,23,22,24,41,37,25,39,38,42,26,28,27,29,43,48,44,46,45,47,49,54,50,52,51,53,55/E:(1,2)(7,8)(9,10)(11,12)(13,14)(15,16)(17,18)(19,20)(21,22)/F:m/E:m/rA:106cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNN+OOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;s26s36;s27;s28;s30s31s39;s32;s38s41;s25;s26s33;s27s37;s28s41;s29s39;s34s38;d25;d26;d27;d28;d29;s42;s29s35;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s17;s18;s19;s20;s30;s30;s30;s31;s31;s31;s32;s32;s33;s33;s34;s34;s35;s35;s36;s36;s37;s38;s39;s40;s41;s42;s43;s43;s44;s45;s46;s47;s48;s54;s48;/rC:;8.8391,3.6496,0;2,9.0208,0;-6.8391,9.3816,0;-.8675,.4975,0;.8675,.4975,0;7.9745,4.1521,0;8.842,2.6495,0;1.1325,8.5233,0;2.8675,8.5233,0;-6.842,8.3816,0;-5.9745,9.8842,0;-.8675,1.5027,0;.8675,1.5027,0;7.104,3.6495,0;7.9715,2.1469,0;1.1325,7.5181,0;2.8675,7.5181,0;-5.9715,7.879,0;-5.104,9.3816,0;0,2.0104,0;7.0981,2.6444,0;2,7.0104,0;-5.0981,8.3764,0;4.5,5.1444,0;4.5,2.1444,0;3,4.0104,0;-1.5,4.8764,0;-3.366,6.3764,0;-3.5,3.8764,0;-4.5,4.8764,0;0,3.0104,0;6.2321,2.1444,0;2,6.0104,0;-4.2321,7.8764,0;4.5,4.1444,0;4.5,3.1444,0;2,4.0104,0;-2.5,4.8764,0;-3.5,4.8764,0;0,4.0104,0;1,4.0104,0;5.366,5.6444,0;5.366,1.6444,0;3.5,3.1444,0;-1,4.0104,0;-2.5,5.8764,0;2,5.0104,0;3.634,5.6444,0;3.634,1.6444,0;3.5,4.8764,0;-1,5.7425,0;-4.2321,5.8764,0;1,5.0104,0;-3.366,7.3764,0;0,-.5,0;9.2721,3.8996,0;2,9.5208,0;-7.2721,9.6316,0;-1.3001,.2469,0;1.3001,.2469,0;7.9753,4.6521,0;9.2754,2.4002,0;.6999,8.7739,0;3.3001,8.7739,0;-7.2754,8.1322,0;-5.9753,10.3842,0;-1.3012,1.7514,0;1.3012,1.7514,0;6.6717,3.9008,0;7.973,1.647,0;.6988,7.2694,0;3.3012,7.2694,0;-5.973,7.379,0;-4.6717,9.6328,0;-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;5.9821,2.5774,0;6.4821,1.7114,0;1.5,6.0104,0;2.5,6.0104,0;-4.4821,7.4434,0;-3.9821,8.3094,0;5,4.1444,0;4,4.1444,0;5,3.1444,0;2,3.5104,0;-2.5,4.3764,0;-3.5,5.3764,0;0,4.5104,0;1,3.5104,0;5.799,5.3944,0;5.366,6.1444,0;5.366,1.1444,0;3.25,2.7114,0;-1.25,3.5774,0;-2.067,6.1264,0;1.5,5.0104,0;.567,5.2604,0;2.5,5.0104,0;

Duplicates CHEMBL105188_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105000-0000105249/CHEMBL105188_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105000-0000105249/CHEMBL105188_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105000-0000105249/CHEMBL105188_p7.sdf

Formula	C₄₂H₅₁N₆O₇
MW	751.9
InChIKey	TVDFBDUUUUHTCI-IZNCZVARNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	106
Number_Heavy_Atoms	55
Number_Rings	4
Number_Bonds	109
Rotat_Bonds	26
Unbranched_Chain	2
Chiral_Centers	5
ONatoms	13
HB_Donor	7
HB_Acceptor	6
OpenEye_HB_Donors	9
OpenEye_HB_Acceptors	6
Lipinski_HB_Donors	7
Lipinski_HB_Acceptors	13
Lipinski_Violations	3
XLogP3	0
XLogP	3.87
logP	4.0985
PSA	205.56
MR	208.197
ABS	0.17
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-116.89128
PM7_Total_Energy_ev	-9027.21293
PM7_Electronic_Energy_ev	-114700.75013
PM7_Dipole_Debye	7.42004
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.363
PM7_LUMO_Energy_ev	-3.082
PM7_COSMO_Area_square_ang	697.79
PM7_COSMO_Volue_cubic_ang	940.65
PM7_Electron_Affinity_ev	3.082
PM7_Ionization_Energy_ev	11.363
PM7_Energy_Gap_ev	8.281
PM7_Global_Hardness_ev	4.1405
PM7_Global_Softness_ev	0.24151672503320856
PM7_Chemical_Potential_ev	-7.2225
PM7_Electronigativity_ev	7.2225
PM7_Back_Donation_Energy_ev	-1.035125
PM7_Electrophilicity_ev	6.299300356237169
OPENEYE_Name	[(1~{R},2~{R},3~{S})-1-[[(1~{S})-3-amino-1-(benzylcarbamoyl)-3-oxo-propyl]carbamoyl]-3-[[(2~{S})-2-(benzyloxycarbonylamino)-3-methyl-butanoyl]amino]-2-hydroxy-4-phenyl-butyl]-benzyl-ammonium
SMILES	c1ccc(cc1)CC(C(C(C(=O)NC(C(=O)NCc2ccccc2)CC(=O)N)[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(=O)N)[NH2+]Cc1ccccc1)O)Cc1ccccc1)C(C)C)OCc1ccccc1
InChI	1/C42H50N6O7/c1-28(2)36(48-42(54)55-27-32-21-13-6-14-22-32)40(52)46-33(23-29-15-7-3-8-16-29)38(50)37(44-25-30-17-9-4-10-18-30)41(53)47-34(24-35(43)49)39(51)45-26-31-19-11-5-12-20-31/h3-22,28,33-34,36-38,44,50H,23-27H2,1-2H3,(H2,43,49)(H,45,51)(H,46,52)(H,47,53)(H,48,54)/p+1/fC42H51N6O7/h44-48H,43H2/q+1
InChI_3D	1S/C42H50N6O7/c1-28(2)36(48-42(54)55-27-32-21-13-6-14-22-32)40(52)46-33(23-29-15-7-3-8-16-29)38(50)37(44-25-30-17-9-4-10-18-30)41(53)47-34(24-35(43)49)39(51)45-26-31-19-11-5-12-20-31/h3-22,28,33-34,36-38,44,50H,23-27H2,1-2H3,(H2,43,49)(H,45,51)(H,46,52)(H,47,53)(H,48,54)/p+1/t33-,34-,36-,37+,38+/m0/s1
AuxInfo	1/1/N:30,31,1,3,2,4,5,6,9,10,7,8,11,12,13,14,17,18,15,16,19,20,32,36,34,33,35,40,21,23,22,24,41,37,25,39,38,42,26,28,27,29,43,48,44,46,45,47,49,54,50,52,51,53,55/E:(1,2)(7,8)(9,10)(11,12)(13,14)(15,16)(17,18)(19,20)(21,22)/F:m/E:m/rA:106cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNN+OOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;s26s36;s27;s28;s30s31s39;s32;s38s41;s25;s26s33;s27s37;s28s41;s29s39;s34s38;d25;d26;d27;d28;d29;s42;s29s35;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s17;s18;s19;s20;s30;s30;s30;s31;s31;s31;s32;s32;s33;s33;s34;s34;s35;s35;s36;s36;s37;s38;s39;s40;s41;s42;s43;s43;s44;s45;s46;s47;s48;s54;s48;/rC:;8.8391,3.6496,0;2,9.0208,0;-6.8391,9.3816,0;-.8675,.4975,0;.8675,.4975,0;7.9745,4.1521,0;8.842,2.6495,0;1.1325,8.5233,0;2.8675,8.5233,0;-6.842,8.3816,0;-5.9745,9.8842,0;-.8675,1.5027,0;.8675,1.5027,0;7.104,3.6495,0;7.9715,2.1469,0;1.1325,7.5181,0;2.8675,7.5181,0;-5.9715,7.879,0;-5.104,9.3816,0;0,2.0104,0;7.0981,2.6444,0;2,7.0104,0;-5.0981,8.3764,0;4.5,5.1444,0;4.5,2.1444,0;3,4.0104,0;-1.5,4.8764,0;-3.366,6.3764,0;-3.5,3.8764,0;-4.5,4.8764,0;0,3.0104,0;6.2321,2.1444,0;2,6.0104,0;-4.2321,7.8764,0;4.5,4.1444,0;4.5,3.1444,0;2,4.0104,0;-2.5,4.8764,0;-3.5,4.8764,0;0,4.0104,0;1,4.0104,0;5.366,5.6444,0;5.366,1.6444,0;3.5,3.1444,0;-1,4.0104,0;-2.5,5.8764,0;2,5.0104,0;3.634,5.6444,0;3.634,1.6444,0;3.5,4.8764,0;-1,5.7425,0;-4.2321,5.8764,0;1,5.0104,0;-3.366,7.3764,0;0,-.5,0;9.2721,3.8996,0;2,9.5208,0;-7.2721,9.6316,0;-1.3001,.2469,0;1.3001,.2469,0;7.9753,4.6521,0;9.2754,2.4002,0;.6999,8.7739,0;3.3001,8.7739,0;-7.2754,8.1322,0;-5.9753,10.3842,0;-1.3012,1.7514,0;1.3012,1.7514,0;6.6717,3.9008,0;7.973,1.647,0;.6988,7.2694,0;3.3012,7.2694,0;-5.973,7.379,0;-4.6717,9.6328,0;-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;5.9821,2.5774,0;6.4821,1.7114,0;1.5,6.0104,0;2.5,6.0104,0;-4.4821,7.4434,0;-3.9821,8.3094,0;5,4.1444,0;4,4.1444,0;5,3.1444,0;2,3.5104,0;-2.5,4.3764,0;-3.5,5.3764,0;0,4.5104,0;1,3.5104,0;5.799,5.3944,0;5.366,6.1444,0;5.366,1.1444,0;3.25,2.7114,0;-1.25,3.5774,0;-2.067,6.1264,0;1.5,5.0104,0;.567,5.2604,0;2.5,5.0104,0;
Duplicates	CHEMBL105188_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105000-0000105249/CHEMBL105188_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105000-0000105249/CHEMBL105188_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105000-0000105249/CHEMBL105188_p7.sdf