CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL104789_p7 (4984)

Formula C₄₄H₅₄N₇O₆

MW 776.95

InChIKey KTZPCIMYAAVDNE-LNXDDLJANA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 111

Number_Heavy_Atoms 57

Number_Rings 5

Number_Bonds 115

Rotat_Bonds 25

Unbranched_Chain 2

Chiral_Centers 5

ONatoms 13

HB_Donor 7

HB_Acceptor 6

OpenEye_HB_Donors 8

OpenEye_HB_Acceptors 6

Lipinski_HB_Donors 7

Lipinski_HB_Acceptors 13

Lipinski_Violations 4

XLogP3 0

XLogP 5.97

logP 5.0551

PSA 191.15

MR 219.749

ABS 0.17

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -46.4406

PM7_Total_Energy_ev -9203.44383

PM7_Electronic_Energy_ev -119433.93435

PM7_Dipole_Debye 2.81738

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.979

PM7_LUMO_Energy_ev -2.941

PM7_COSMO_Area_square_ang 710.81

PM7_COSMO_Volue_cubic_ang 985.6

PM7_Electron_Affinity_ev 2.941

PM7_Ionization_Energy_ev 10.979

PM7_Energy_Gap_ev 8.038

PM7_Global_Hardness_ev 4.019

PM7_Global_Softness_ev 0.24881811395869619

PM7_Chemical_Potential_ev -6.96

PM7_Electronigativity_ev 6.96

PM7_Back_Donation_Energy_ev -1.00475

PM7_Electrophilicity_ev 6.026573774570789

OPENEYE_Name [(1~{R},2~{R},3~{S})-1-[[(1~{S})-1-(1~{H}-benzimidazol-2-ylmethylcarbamoyl)-2-methyl-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)NCc2nc3ccccc3[nH]2)C(C)C)[NH2+]Cc4ccccc4)O)NC(=O)C(C(C)C)NC(=O)OCc5ccccc5

Canonical_SMILES O=C(N[C@H](C(=O)N[C@H]([C@H]([C@H](C(=O)N[C@H](C(=O)NCc1nc2c([nH]1)cccc2)C(C)C)[NH2+]Cc1ccccc1)O)Cc1ccccc1)C(C)C)OCc1ccccc1

InChI 1/C44H53N7O6/c1-28(2)37(41(53)46-26-36-47-33-22-14-15-23-34(33)48-36)50-43(55)39(45-25-31-18-10-6-11-19-31)40(52)35(24-30-16-8-5-9-17-30)49-42(54)38(29(3)4)51-44(56)57-27-32-20-12-7-13-21-32/h5-23,28-29,35,37-40,45,52H,24-27H2,1-4H3,(H,46,53)(H,47,48)(H,49,54)(H,50,55)(H,51,56)/p+1/fC44H54N7O6/h45-47,49-51H/q+1

InChI_3D 1S/C44H53N7O6/c1-28(2)37(41(53)46-26-36-47-33-22-14-15-23-34(33)48-36)50-43(55)39(45-25-31-18-10-6-11-19-31)40(52)35(24-30-16-8-5-9-17-30)49-42(54)38(29(3)4)51-44(56)57-27-32-20-12-7-13-21-32/h5-23,28-29,35,37-40,45,52H,24-27H2,1-4H3,(H,46,53)(H,47,48)(H,49,54)(H,50,55)(H,51,56)/p+1/t35-,37-,38-,39+,40+/m0/s1

AuxInfo 1/1/N:30,31,32,33,1,2,3,4,5,6,7,8,9,10,11,12,13,14,15,16,17,18,19,34,35,37,36,41,42,20,21,22,23,24,43,25,38,40,39,44,26,28,27,29,51,47,45,46,49,48,50,56,52,54,53,55,57/E:(1,2)(3,4)(8,9)(10,11)(12,13)(14,15)(16,17)(18,19)(20,21)(22,23)(33,34)(47,48)/F:30,31,32,33,1,2,3,4,5,6,7,8,9,11,10,12,13,14,15,16,17,19,18,34,35,37,36,41,42,20,21,22,24,23,43,25,38,40,39,44,26,28,27,29,51,47,46,45,49,48,50,56,52,54,53,55,57/E:(1,2)(3,4)(8,9)(10,11)(12,13)(16,17)(18,19)(20,21)/rA:111cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNN+OOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d1;s1;d2;s2;d3;s3;;d10;s4;d5;s6;d7;s8;d9;s10;s11;d12s13;d14s15;d16s17;d18;d19s23;;;;;;;;;;s20;s21;s22;s25;s26;s27;s28;s30s31s38;s32s33s40;s34;s39s43;s23d25;s24s25;s26s37;s27s38;s28s43;s29s40;s35s39;d26;d27;d28;d29;s44;s29s36;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s17;s18;s19;s30;s30;s30;s31;s31;s31;s32;s32;s32;s33;s33;s33;s34;s34;s35;s35;s36;s36;s37;s37;s38;s39;s40;s41;s42;s43;s44;s46;s47;s48;s49;s50;s51;s56;s51;/rC:-.0904,-2.864,0;12.4304,-2.8633,0;-.7009,-9.7032,0;.4071,-3.7315,0;.407,-1.9965,0;11.9328,-1.9958,0;11.9329,-3.7308,0;.2992,-9.706,0;-1.2034,-8.8386,0;;0,1.0058,0;1.4123,-3.7314,0;1.4122,-1.9964,0;10.9276,-1.9959,0;10.9277,-3.7309,0;.8017,-8.8355,0;-.7009,-7.9681,0;.868,-.4979,0;.868,1.5137,0;1.92,-2.8639,0;10.42,-2.8634,0;.3042,-7.9621,0;1.736,-.0013,0;1.736,1.0058,0;3.2858,.5022,0;6.5358,-.3636,0;6.6699,-1.8636,0;3.804,-4.3638,0;2.3041,-6.2299,0;8.5358,.6365,0;9.5358,-.3635,0;4.8041,-6.3637,0;3.8042,-7.3638,0;3.67,-2.8638,0;8.67,-2.8635,0;.8042,-7.096,0;5.0358,.5023,0;7.5358,-.3636,0;6.67,-2.8636,0;3.8041,-5.3638,0;8.5358,-.3635,0;3.8041,-6.3638,0;4.67,-2.8637,0;5.67,-2.8637,0;2.6938,-.3126,0;2.6938,1.3168,0;6.0358,.5024,0;7.5359,-1.3636,0;4.67,-3.8637,0;2.8041,-5.3639,0;7.67,-2.8636,0;6.0359,-1.2297,0;5.8039,-1.3637,0;2.938,-3.8638,0;2.8042,-7.0959,0;5.67,-3.8637,0;1.3041,-6.23,0;-.5904,-2.864,0;12.9304,-2.8633,0;-.9508,-10.1362,0;.1565,-4.1642,0;.1564,-1.5639,0;12.1834,-1.5632,0;12.1836,-4.1635,0;.5486,-10.1394,0;-1.7034,-8.8394,0;-.4327,-.2506,0;-.4337,1.2545,0;1.6611,-4.1652,0;1.6609,-1.5627,0;10.6789,-1.5622,0;10.679,-4.1646,0;1.3017,-8.8369,0;-.9522,-7.5358,0;.8677,-.9979,0;.868,2.0137,0;8.0358,.6364,0;9.0358,.6365,0;8.5358,1.1365,0;9.5358,.1365,0;9.5359,-.8635,0;10.0358,-.3634,0;4.8041,-5.8637,0;4.8042,-6.8637,0;5.3041,-6.3637,0;4.3042,-7.3638,0;3.3042,-7.3638,0;3.8042,-7.8638,0;3.67,-3.3638,0;3.6699,-2.3638,0;8.6699,-2.3635,0;8.67,-3.3635,0;1.2372,-7.346,0;.3712,-6.846,0;5.0358,1.0023,0;5.0358,.0023,0;7.5358,.1364,0;6.67,-3.3636,0;4.3041,-5.3638,0;8.5359,-.8635,0;3.3041,-6.3638,0;4.6699,-2.3637,0;5.6699,-2.3637,0;2.8483,1.7923,0;6.2858,.9354,0;7.9689,-1.6136,0;5.1031,-4.1137,0;2.5541,-4.9309,0;7.6699,-2.3636,0;6.1031,-4.1137,0;7.67,-3.3636,0;

Duplicates CHEMBL104789_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104750-0000104999/CHEMBL104789_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104750-0000104999/CHEMBL104789_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104750-0000104999/CHEMBL104789_p7.sdf

Formula	C₄₄H₅₄N₇O₆
MW	776.95
InChIKey	KTZPCIMYAAVDNE-LNXDDLJANA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	111
Number_Heavy_Atoms	57
Number_Rings	5
Number_Bonds	115
Rotat_Bonds	25
Unbranched_Chain	2
Chiral_Centers	5
ONatoms	13
HB_Donor	7
HB_Acceptor	6
OpenEye_HB_Donors	8
OpenEye_HB_Acceptors	6
Lipinski_HB_Donors	7
Lipinski_HB_Acceptors	13
Lipinski_Violations	4
XLogP3	0
XLogP	5.97
logP	5.0551
PSA	191.15
MR	219.749
ABS	0.17
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-46.4406
PM7_Total_Energy_ev	-9203.44383
PM7_Electronic_Energy_ev	-119433.93435
PM7_Dipole_Debye	2.81738
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.979
PM7_LUMO_Energy_ev	-2.941
PM7_COSMO_Area_square_ang	710.81
PM7_COSMO_Volue_cubic_ang	985.6
PM7_Electron_Affinity_ev	2.941
PM7_Ionization_Energy_ev	10.979
PM7_Energy_Gap_ev	8.038
PM7_Global_Hardness_ev	4.019
PM7_Global_Softness_ev	0.24881811395869619
PM7_Chemical_Potential_ev	-6.96
PM7_Electronigativity_ev	6.96
PM7_Back_Donation_Energy_ev	-1.00475
PM7_Electrophilicity_ev	6.026573774570789
OPENEYE_Name	[(1~{R},2~{R},3~{S})-1-[[(1~{S})-1-(1~{H}-benzimidazol-2-ylmethylcarbamoyl)-2-methyl-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)NCc2nc3ccccc3[nH]2)C(C)C)[NH2+]Cc4ccccc4)O)NC(=O)C(C(C)C)NC(=O)OCc5ccccc5
Canonical_SMILES	O=C(N[C@H](C(=O)N[C@H]([C@H]([C@H](C(=O)N[C@H](C(=O)NCc1nc2c([nH]1)cccc2)C(C)C)[NH2+]Cc1ccccc1)O)Cc1ccccc1)C(C)C)OCc1ccccc1
InChI	1/C44H53N7O6/c1-28(2)37(41(53)46-26-36-47-33-22-14-15-23-34(33)48-36)50-43(55)39(45-25-31-18-10-6-11-19-31)40(52)35(24-30-16-8-5-9-17-30)49-42(54)38(29(3)4)51-44(56)57-27-32-20-12-7-13-21-32/h5-23,28-29,35,37-40,45,52H,24-27H2,1-4H3,(H,46,53)(H,47,48)(H,49,54)(H,50,55)(H,51,56)/p+1/fC44H54N7O6/h45-47,49-51H/q+1
InChI_3D	1S/C44H53N7O6/c1-28(2)37(41(53)46-26-36-47-33-22-14-15-23-34(33)48-36)50-43(55)39(45-25-31-18-10-6-11-19-31)40(52)35(24-30-16-8-5-9-17-30)49-42(54)38(29(3)4)51-44(56)57-27-32-20-12-7-13-21-32/h5-23,28-29,35,37-40,45,52H,24-27H2,1-4H3,(H,46,53)(H,47,48)(H,49,54)(H,50,55)(H,51,56)/p+1/t35-,37-,38-,39+,40+/m0/s1
AuxInfo	1/1/N:30,31,32,33,1,2,3,4,5,6,7,8,9,10,11,12,13,14,15,16,17,18,19,34,35,37,36,41,42,20,21,22,23,24,43,25,38,40,39,44,26,28,27,29,51,47,45,46,49,48,50,56,52,54,53,55,57/E:(1,2)(3,4)(8,9)(10,11)(12,13)(14,15)(16,17)(18,19)(20,21)(22,23)(33,34)(47,48)/F:30,31,32,33,1,2,3,4,5,6,7,8,9,11,10,12,13,14,15,16,17,19,18,34,35,37,36,41,42,20,21,22,24,23,43,25,38,40,39,44,26,28,27,29,51,47,46,45,49,48,50,56,52,54,53,55,57/E:(1,2)(3,4)(8,9)(10,11)(12,13)(16,17)(18,19)(20,21)/rA:111cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNN+OOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d1;s1;d2;s2;d3;s3;;d10;s4;d5;s6;d7;s8;d9;s10;s11;d12s13;d14s15;d16s17;d18;d19s23;;;;;;;;;;s20;s21;s22;s25;s26;s27;s28;s30s31s38;s32s33s40;s34;s39s43;s23d25;s24s25;s26s37;s27s38;s28s43;s29s40;s35s39;d26;d27;d28;d29;s44;s29s36;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s17;s18;s19;s30;s30;s30;s31;s31;s31;s32;s32;s32;s33;s33;s33;s34;s34;s35;s35;s36;s36;s37;s37;s38;s39;s40;s41;s42;s43;s44;s46;s47;s48;s49;s50;s51;s56;s51;/rC:-.0904,-2.864,0;12.4304,-2.8633,0;-.7009,-9.7032,0;.4071,-3.7315,0;.407,-1.9965,0;11.9328,-1.9958,0;11.9329,-3.7308,0;.2992,-9.706,0;-1.2034,-8.8386,0;;0,1.0058,0;1.4123,-3.7314,0;1.4122,-1.9964,0;10.9276,-1.9959,0;10.9277,-3.7309,0;.8017,-8.8355,0;-.7009,-7.9681,0;.868,-.4979,0;.868,1.5137,0;1.92,-2.8639,0;10.42,-2.8634,0;.3042,-7.9621,0;1.736,-.0013,0;1.736,1.0058,0;3.2858,.5022,0;6.5358,-.3636,0;6.6699,-1.8636,0;3.804,-4.3638,0;2.3041,-6.2299,0;8.5358,.6365,0;9.5358,-.3635,0;4.8041,-6.3637,0;3.8042,-7.3638,0;3.67,-2.8638,0;8.67,-2.8635,0;.8042,-7.096,0;5.0358,.5023,0;7.5358,-.3636,0;6.67,-2.8636,0;3.8041,-5.3638,0;8.5358,-.3635,0;3.8041,-6.3638,0;4.67,-2.8637,0;5.67,-2.8637,0;2.6938,-.3126,0;2.6938,1.3168,0;6.0358,.5024,0;7.5359,-1.3636,0;4.67,-3.8637,0;2.8041,-5.3639,0;7.67,-2.8636,0;6.0359,-1.2297,0;5.8039,-1.3637,0;2.938,-3.8638,0;2.8042,-7.0959,0;5.67,-3.8637,0;1.3041,-6.23,0;-.5904,-2.864,0;12.9304,-2.8633,0;-.9508,-10.1362,0;.1565,-4.1642,0;.1564,-1.5639,0;12.1834,-1.5632,0;12.1836,-4.1635,0;.5486,-10.1394,0;-1.7034,-8.8394,0;-.4327,-.2506,0;-.4337,1.2545,0;1.6611,-4.1652,0;1.6609,-1.5627,0;10.6789,-1.5622,0;10.679,-4.1646,0;1.3017,-8.8369,0;-.9522,-7.5358,0;.8677,-.9979,0;.868,2.0137,0;8.0358,.6364,0;9.0358,.6365,0;8.5358,1.1365,0;9.5358,.1365,0;9.5359,-.8635,0;10.0358,-.3634,0;4.8041,-5.8637,0;4.8042,-6.8637,0;5.3041,-6.3637,0;4.3042,-7.3638,0;3.3042,-7.3638,0;3.8042,-7.8638,0;3.67,-3.3638,0;3.6699,-2.3638,0;8.6699,-2.3635,0;8.67,-3.3635,0;1.2372,-7.346,0;.3712,-6.846,0;5.0358,1.0023,0;5.0358,.0023,0;7.5358,.1364,0;6.67,-3.3636,0;4.3041,-5.3638,0;8.5359,-.8635,0;3.3041,-6.3638,0;4.6699,-2.3637,0;5.6699,-2.3637,0;2.8483,1.7923,0;6.2858,.9354,0;7.9689,-1.6136,0;5.1031,-4.1137,0;2.5541,-4.9309,0;7.6699,-2.3636,0;6.1031,-4.1137,0;7.67,-3.3636,0;
Duplicates	CHEMBL104789_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104750-0000104999/CHEMBL104789_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104750-0000104999/CHEMBL104789_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104750-0000104999/CHEMBL104789_p7.sdf