CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL105617_p7 (5821)

Formula C₄₂H₅₈N₅O₆

MW 728.95

InChIKey BVBSTZCSKDVNIT-SAMTZZRLNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 111

Number_Heavy_Atoms 53

Number_Rings 4

Number_Bonds 114

Rotat_Bonds 24

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 6.69

logP 5.3113

PSA 162.47

MR 207.531

ABS 0.17

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -122.94377

PM7_Total_Energy_ev -8640.8976

PM7_Electronic_Energy_ev -110260.07136

PM7_Dipole_Debye 1.71917

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.479

PM7_LUMO_Energy_ev -2.605

PM7_COSMO_Area_square_ang 698.53

PM7_COSMO_Volue_cubic_ang 947.64

PM7_Electron_Affinity_ev 2.605

PM7_Ionization_Energy_ev 11.479

PM7_Energy_Gap_ev 8.874

PM7_Global_Hardness_ev 4.437

PM7_Global_Softness_ev 0.225377507324769

PM7_Chemical_Potential_ev -7.042

PM7_Electronigativity_ev 7.042

PM7_Back_Donation_Energy_ev -1.10925

PM7_Electrophilicity_ev 5.588208699571783

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]-cyclohexyl-ammonium

SMILES c1ccc(cc1)CC(C(C(C(=O)NC(C(=O)NCc2ccccc2)C(C)C)[NH2+]C3CCCCC3)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)C(C)C)[NH2+]C1CCCCC1)O)Cc1ccccc1)C(C)C)OCc1ccccc1

InChI 1/C42H57N5O6/c1-28(2)35(39(49)43-26-31-19-11-6-12-20-31)46-41(51)37(44-33-23-15-8-16-24-33)38(48)34(25-30-17-9-5-10-18-30)45-40(50)36(29(3)4)47-42(52)53-27-32-21-13-7-14-22-32/h5-7,9-14,17-22,28-29,33-38,44,48H,8,15-16,23-27H2,1-4H3,(H,43,49)(H,45,50)(H,46,51)(H,47,52)/p+1/fC42H58N5O6/h43-47H/q+1

InChI_3D 1S/C42H57N5O6/c1-28(2)35(39(49)43-26-31-19-11-6-12-20-31)46-41(51)37(44-33-23-15-8-16-24-33)38(48)34(25-30-17-9-5-10-18-30)45-40(50)36(29(3)4)47-42(52)53-27-32-21-13-7-14-22-32/h5-7,9-14,17-22,28-29,33-38,44,48H,8,15-16,23-27H2,1-4H3,(H,43,49)(H,45,50)(H,46,51)(H,47,52)/p+1/t34-,35-,36-,37+,38+/m0/s1

AuxInfo 1/1/N:29,30,31,32,1,2,3,23,4,5,6,7,8,9,24,25,10,11,12,13,14,15,26,27,33,34,35,39,40,16,17,18,28,41,36,38,37,42,19,21,20,22,43,47,45,44,46,52,48,50,49,51,53/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:111cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNN+OOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d1;s1;d2;s2;d3;s3;s4;d5;s6;d7;s8;d9;d10s11;d12s13;d14s15;;;;;;s23;s23;s24;s25;s26s27;;;;;s16;s17;s18;s19;s20;s21;s29s30s36;s31s32s38;s33;s37s41;s19s34;s20s36;s21s41;s22s38;s28s37;d19;d20;d21;d22;s42;s22s35;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s23;s23;s24;s24;s25;s25;s26;s26;s27;s27;s28;s29;s29;s29;s30;s30;s30;s31;s31;s31;s32;s32;s32;s33;s33;s34;s34;s35;s35;s36;s37;s38;s39;s40;s41;s42;s43;s44;s45;s46;s47;s52;s47;/rC:;-7.4887,6.0246,0;6.8391,9.3816,0;-.8675,.4975,0;.8675,.4975,0;-6.6241,6.5271,0;-7.4916,5.0245,0;6.842,8.3816,0;5.9745,9.8842,0;-.8675,1.5027,0;.8675,1.5027,0;-5.7535,6.0245,0;-6.621,4.5219,0;5.9715,7.879,0;5.104,9.3816,0;0,2.0104,0;-5.7476,5.0194,0;5.0981,8.3764,0;-2.5,4.1444,0;-1,6.0104,0;1.5,4.8764,0;3.366,6.3764,0;1.2953,10.2979,0;1.6382,9.3585,0;.3113,10.4764,0;.9906,8.5898,0;-.3363,9.7076,0;0,8.7604,0;-3.5,6.1444,0;-2.5,7.1444,0;3.5,3.8764,0;4.5,4.8764,0;0,3.0104,0;-4.2321,4.1444,0;4.232,7.8764,0;-2.5,5.1444,0;0,6.0104,0;2.5,4.8764,0;-2.5,6.1444,0;3.5,4.8764,0;0,4.0104,0;0,5.0104,0;-3.366,3.6444,0;-1.5,5.1444,0;1,4.0104,0;2.5,5.8764,0;0,7.0104,0;-1.634,3.6444,0;-1.5,6.8764,0;1,5.7425,0;4.232,5.8764,0;-1,5.0104,0;3.366,7.3764,0;0,-.5,0;-7.9217,6.2746,0;7.2721,9.6316,0;-1.3001,.2469,0;1.3001,.2469,0;-6.6248,7.0271,0;-7.9249,4.7752,0;7.2754,8.1322,0;5.9753,10.3842,0;-1.3012,1.7514,0;1.3012,1.7514,0;-5.3213,6.2758,0;-6.6225,4.0219,0;5.973,7.379,0;4.6717,9.6328,0;1.2968,10.7979,0;1.7878,10.3842,0;2.0712,9.6085,0;1.9592,8.9752,0;-.121,10.7276,0;.4841,10.9455,0;1.4236,8.3398,0;.8205,8.1196,0;-.7708,9.4602,0;-.6562,10.0919,0;-.4927,8.6755,0;-3.5,5.6444,0;-3.5,6.6444,0;-4,6.1444,0;-3,7.1444,0;-2,7.1444,0;-2.5,7.6444,0;3,3.8764,0;4,3.8764,0;3.5,3.3764,0;4.5,5.3764,0;4.5,4.3764,0;5,4.8764,0;.5,3.0104,0;-.5,3.0104,0;-3.9821,4.5774,0;-4.4821,3.7114,0;4.482,7.4434,0;3.982,8.3094,0;-3,5.1444,0;.5,6.0104,0;2.5,4.3764,0;-2,6.1444,0;3.5,5.3764,0;-.5,4.0104,0;.5,5.0104,0;-3.366,3.1444,0;-1.25,4.7114,0;1.25,3.5774,0;2.067,6.1264,0;-.5,7.0104,0;-1.25,4.5774,0;.5,7.0104,0;

Duplicates CHEMBL105617_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105500-0000105749/CHEMBL105617_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105500-0000105749/CHEMBL105617_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105500-0000105749/CHEMBL105617_p7.sdf

Formula	C₄₂H₅₈N₅O₆
MW	728.95
InChIKey	BVBSTZCSKDVNIT-SAMTZZRLNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	111
Number_Heavy_Atoms	53
Number_Rings	4
Number_Bonds	114
Rotat_Bonds	24
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	6.69
logP	5.3113
PSA	162.47
MR	207.531
ABS	0.17
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-122.94377
PM7_Total_Energy_ev	-8640.8976
PM7_Electronic_Energy_ev	-110260.07136
PM7_Dipole_Debye	1.71917
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.479
PM7_LUMO_Energy_ev	-2.605
PM7_COSMO_Area_square_ang	698.53
PM7_COSMO_Volue_cubic_ang	947.64
PM7_Electron_Affinity_ev	2.605
PM7_Ionization_Energy_ev	11.479
PM7_Energy_Gap_ev	8.874
PM7_Global_Hardness_ev	4.437
PM7_Global_Softness_ev	0.225377507324769
PM7_Chemical_Potential_ev	-7.042
PM7_Electronigativity_ev	7.042
PM7_Back_Donation_Energy_ev	-1.10925
PM7_Electrophilicity_ev	5.588208699571783
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]-cyclohexyl-ammonium
SMILES	c1ccc(cc1)CC(C(C(C(=O)NC(C(=O)NCc2ccccc2)C(C)C)[NH2+]C3CCCCC3)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)C(C)C)[NH2+]C1CCCCC1)O)Cc1ccccc1)C(C)C)OCc1ccccc1
InChI	1/C42H57N5O6/c1-28(2)35(39(49)43-26-31-19-11-6-12-20-31)46-41(51)37(44-33-23-15-8-16-24-33)38(48)34(25-30-17-9-5-10-18-30)45-40(50)36(29(3)4)47-42(52)53-27-32-21-13-7-14-22-32/h5-7,9-14,17-22,28-29,33-38,44,48H,8,15-16,23-27H2,1-4H3,(H,43,49)(H,45,50)(H,46,51)(H,47,52)/p+1/fC42H58N5O6/h43-47H/q+1
InChI_3D	1S/C42H57N5O6/c1-28(2)35(39(49)43-26-31-19-11-6-12-20-31)46-41(51)37(44-33-23-15-8-16-24-33)38(48)34(25-30-17-9-5-10-18-30)45-40(50)36(29(3)4)47-42(52)53-27-32-21-13-7-14-22-32/h5-7,9-14,17-22,28-29,33-38,44,48H,8,15-16,23-27H2,1-4H3,(H,43,49)(H,45,50)(H,46,51)(H,47,52)/p+1/t34-,35-,36-,37+,38+/m0/s1
AuxInfo	1/1/N:29,30,31,32,1,2,3,23,4,5,6,7,8,9,24,25,10,11,12,13,14,15,26,27,33,34,35,39,40,16,17,18,28,41,36,38,37,42,19,21,20,22,43,47,45,44,46,52,48,50,49,51,53/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:111cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNN+OOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d1;s1;d2;s2;d3;s3;s4;d5;s6;d7;s8;d9;d10s11;d12s13;d14s15;;;;;;s23;s23;s24;s25;s26s27;;;;;s16;s17;s18;s19;s20;s21;s29s30s36;s31s32s38;s33;s37s41;s19s34;s20s36;s21s41;s22s38;s28s37;d19;d20;d21;d22;s42;s22s35;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s23;s23;s24;s24;s25;s25;s26;s26;s27;s27;s28;s29;s29;s29;s30;s30;s30;s31;s31;s31;s32;s32;s32;s33;s33;s34;s34;s35;s35;s36;s37;s38;s39;s40;s41;s42;s43;s44;s45;s46;s47;s52;s47;/rC:;-7.4887,6.0246,0;6.8391,9.3816,0;-.8675,.4975,0;.8675,.4975,0;-6.6241,6.5271,0;-7.4916,5.0245,0;6.842,8.3816,0;5.9745,9.8842,0;-.8675,1.5027,0;.8675,1.5027,0;-5.7535,6.0245,0;-6.621,4.5219,0;5.9715,7.879,0;5.104,9.3816,0;0,2.0104,0;-5.7476,5.0194,0;5.0981,8.3764,0;-2.5,4.1444,0;-1,6.0104,0;1.5,4.8764,0;3.366,6.3764,0;1.2953,10.2979,0;1.6382,9.3585,0;.3113,10.4764,0;.9906,8.5898,0;-.3363,9.7076,0;0,8.7604,0;-3.5,6.1444,0;-2.5,7.1444,0;3.5,3.8764,0;4.5,4.8764,0;0,3.0104,0;-4.2321,4.1444,0;4.232,7.8764,0;-2.5,5.1444,0;0,6.0104,0;2.5,4.8764,0;-2.5,6.1444,0;3.5,4.8764,0;0,4.0104,0;0,5.0104,0;-3.366,3.6444,0;-1.5,5.1444,0;1,4.0104,0;2.5,5.8764,0;0,7.0104,0;-1.634,3.6444,0;-1.5,6.8764,0;1,5.7425,0;4.232,5.8764,0;-1,5.0104,0;3.366,7.3764,0;0,-.5,0;-7.9217,6.2746,0;7.2721,9.6316,0;-1.3001,.2469,0;1.3001,.2469,0;-6.6248,7.0271,0;-7.9249,4.7752,0;7.2754,8.1322,0;5.9753,10.3842,0;-1.3012,1.7514,0;1.3012,1.7514,0;-5.3213,6.2758,0;-6.6225,4.0219,0;5.973,7.379,0;4.6717,9.6328,0;1.2968,10.7979,0;1.7878,10.3842,0;2.0712,9.6085,0;1.9592,8.9752,0;-.121,10.7276,0;.4841,10.9455,0;1.4236,8.3398,0;.8205,8.1196,0;-.7708,9.4602,0;-.6562,10.0919,0;-.4927,8.6755,0;-3.5,5.6444,0;-3.5,6.6444,0;-4,6.1444,0;-3,7.1444,0;-2,7.1444,0;-2.5,7.6444,0;3,3.8764,0;4,3.8764,0;3.5,3.3764,0;4.5,5.3764,0;4.5,4.3764,0;5,4.8764,0;.5,3.0104,0;-.5,3.0104,0;-3.9821,4.5774,0;-4.4821,3.7114,0;4.482,7.4434,0;3.982,8.3094,0;-3,5.1444,0;.5,6.0104,0;2.5,4.3764,0;-2,6.1444,0;3.5,5.3764,0;-.5,4.0104,0;.5,5.0104,0;-3.366,3.1444,0;-1.25,4.7114,0;1.25,3.5774,0;2.067,6.1264,0;-.5,7.0104,0;-1.25,4.5774,0;.5,7.0104,0;
Duplicates	CHEMBL105617_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105500-0000105749/CHEMBL105617_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105500-0000105749/CHEMBL105617_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105500-0000105749/CHEMBL105617_p7.sdf