CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL104789_p0 (4983)

Formula C₄₄H₅₃N₇O₆

MW 775.95

InChIKey KTZPCIMYAAVDNE-PDLRHRMJNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 110

Number_Heavy_Atoms 57

Number_Rings 5

Number_Bonds 114

Rotat_Bonds 25

Unbranched_Chain 2

Chiral_Centers 5

ONatoms 13

HB_Donor 7

HB_Acceptor 6

OpenEye_HB_Donors 7

OpenEye_HB_Acceptors 7

Lipinski_HB_Donors 7

Lipinski_HB_Acceptors 13

Lipinski_Violations 4

XLogP3 0

XLogP 5.97

logP 6.4722

PSA 186.57

MR 218.491

ABS 0.17

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -169.41547

PM7_Total_Energy_ev -9195.67683

PM7_Electronic_Energy_ev -116899.73681

PM7_Dipole_Debye 3.34924

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.998

PM7_LUMO_Energy_ev -0.336

PM7_COSMO_Area_square_ang 737.08

PM7_COSMO_Volue_cubic_ang 976.75

PM7_Electron_Affinity_ev 0.336

PM7_Ionization_Energy_ev 8.998

PM7_Energy_Gap_ev 8.662

PM7_Global_Hardness_ev 4.331

PM7_Global_Softness_ev 0.23089355806972986

PM7_Chemical_Potential_ev -4.667

PM7_Electronigativity_ev 4.667

PM7_Back_Donation_Energy_ev -1.08275

PM7_Electrophilicity_ev 2.51453347956592

OPENEYE_Name benzyl ~{N}-[(1~{S})-1-[[(1~{S},2~{R},3~{R})-4-[[(1~{S})-1-(1~{H}-benzimidazol-2-ylmethylcarbamoyl)-2-methyl-propyl]amino]-1-benzyl-3-(benzylamino)-2-hydroxy-4-oxo-butyl]carbamoyl]-2-methyl-propyl]carbamate

SMILES c1ccc(cc1)CC(C(C(C(=O)NC(C(=O)NCc2nc3ccccc3[nH]2)C(C)C)NCc4ccccc4)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)NCc1ccccc1)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)/f/h46-47,49-51H

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)/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:110cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNNOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;/rC:12.991,.6419,0;9.3836,5.629,0;8.2864,-9.972,0;12.1263,1.1444,0;12.9939,-.3581,0;8.5161,5.1314,0;10.2511,5.1315,0;9.1539,-9.4745,0;7.4189,-9.4746,0;;0,1.0058,0;11.2558,.6418,0;12.1234,-.8607,0;8.5162,4.1262,0;10.2512,4.1263,0;9.1538,-8.4693,0;7.4188,-8.4694,0;.868,-.4979,0;.868,1.5137,0;11.25,-.3634,0;9.3837,3.6186,0;8.2863,-7.9616,0;1.736,-.0013,0;1.736,1.0058,0;3.2858,.5022,0;5.7857,1.3684,0;7.6519,-.1315,0;9.5181,-3.0955,0;9.1522,-5.4616,0;6.7856,3.3684,0;7.7857,2.3685,0;11.3842,-4.3275,0;11.0182,-5.6935,0;10.384,-.8634,0;9.3838,1.8686,0;8.2862,-6.9616,0;4.2858,.5023,0;6.7857,1.3684,0;8.5179,.3685,0;10.0181,-3.9615,0;6.7857,2.3684,0;10.5182,-4.8275,0;9.518,-1.3635,0;9.0179,-.4975,0;2.6938,-.3126,0;2.6938,1.3168,0;5.2858,.5023,0;6.7858,.3684,0;10.018,-2.2295,0;9.1521,-4.4616,0;9.3839,.8686,0;5.2857,2.2344,0;7.6519,-1.1315,0;8.5181,-3.0956,0;10.0182,-5.9615,0;8.1519,-.9975,0;8.2862,-5.9616,0;13.4239,.892,0;9.3835,6.129,0;8.2864,-10.472,0;12.127,1.6444,0;13.4273,-.6074,0;8.0834,5.382,0;10.6837,5.3822,0;9.5865,-9.7251,0;6.9862,-9.7252,0;-.4327,-.2506,0;-.4337,1.2545,0;10.8235,.893,0;12.1249,-1.3607,0;8.0824,3.8775,0;10.6849,3.8776,0;9.5876,-8.2205,0;6.9851,-8.2207,0;.8677,-.9979,0;.868,2.0137,0;6.2856,3.3684,0;7.2856,3.3685,0;6.7856,3.8684,0;7.7857,1.8685,0;7.7857,2.8685,0;8.2857,2.3685,0;11.1341,-3.8945,0;11.6342,-4.7605,0;11.8172,-4.0774,0;11.4512,-5.4435,0;11.2682,-6.1265,0;10.5852,-5.9435,0;10.1339,-.4304,0;10.634,-1.2964,0;8.8838,1.8685,0;9.8838,1.8686,0;8.7862,-6.9616,0;7.7862,-6.9616,0;4.2858,1.0023,0;4.2858,.0023,0;7.2857,1.3685,0;8.2678,.8015,0;10.4511,-3.7115,0;6.2857,2.3684,0;10.0852,-5.0775,0;9.085,-1.6135,0;9.4509,-.2474,0;2.8483,1.7923,0;5.5358,.0693,0;6.3528,.1184,0;10.518,-2.2294,0;8.7191,-4.2116,0;9.8169,.6186,0;8.1519,-1.4975,0;

Duplicates CHEMBL104789_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104750-0000104999/CHEMBL104789_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104750-0000104999/CHEMBL104789_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104750-0000104999/CHEMBL104789_p0.sdf

Formula	C₄₄H₅₃N₇O₆
MW	775.95
InChIKey	KTZPCIMYAAVDNE-PDLRHRMJNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	110
Number_Heavy_Atoms	57
Number_Rings	5
Number_Bonds	114
Rotat_Bonds	25
Unbranched_Chain	2
Chiral_Centers	5
ONatoms	13
HB_Donor	7
HB_Acceptor	6
OpenEye_HB_Donors	7
OpenEye_HB_Acceptors	7
Lipinski_HB_Donors	7
Lipinski_HB_Acceptors	13
Lipinski_Violations	4
XLogP3	0
XLogP	5.97
logP	6.4722
PSA	186.57
MR	218.491
ABS	0.17
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-169.41547
PM7_Total_Energy_ev	-9195.67683
PM7_Electronic_Energy_ev	-116899.73681
PM7_Dipole_Debye	3.34924
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.998
PM7_LUMO_Energy_ev	-0.336
PM7_COSMO_Area_square_ang	737.08
PM7_COSMO_Volue_cubic_ang	976.75
PM7_Electron_Affinity_ev	0.336
PM7_Ionization_Energy_ev	8.998
PM7_Energy_Gap_ev	8.662
PM7_Global_Hardness_ev	4.331
PM7_Global_Softness_ev	0.23089355806972986
PM7_Chemical_Potential_ev	-4.667
PM7_Electronigativity_ev	4.667
PM7_Back_Donation_Energy_ev	-1.08275
PM7_Electrophilicity_ev	2.51453347956592
OPENEYE_Name	benzyl ~{N}-[(1~{S})-1-[[(1~{S},2~{R},3~{R})-4-[[(1~{S})-1-(1~{H}-benzimidazol-2-ylmethylcarbamoyl)-2-methyl-propyl]amino]-1-benzyl-3-(benzylamino)-2-hydroxy-4-oxo-butyl]carbamoyl]-2-methyl-propyl]carbamate
SMILES	c1ccc(cc1)CC(C(C(C(=O)NC(C(=O)NCc2nc3ccccc3[nH]2)C(C)C)NCc4ccccc4)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)NCc1ccccc1)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)/f/h46-47,49-51H
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)/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:110cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNNOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;/rC:12.991,.6419,0;9.3836,5.629,0;8.2864,-9.972,0;12.1263,1.1444,0;12.9939,-.3581,0;8.5161,5.1314,0;10.2511,5.1315,0;9.1539,-9.4745,0;7.4189,-9.4746,0;;0,1.0058,0;11.2558,.6418,0;12.1234,-.8607,0;8.5162,4.1262,0;10.2512,4.1263,0;9.1538,-8.4693,0;7.4188,-8.4694,0;.868,-.4979,0;.868,1.5137,0;11.25,-.3634,0;9.3837,3.6186,0;8.2863,-7.9616,0;1.736,-.0013,0;1.736,1.0058,0;3.2858,.5022,0;5.7857,1.3684,0;7.6519,-.1315,0;9.5181,-3.0955,0;9.1522,-5.4616,0;6.7856,3.3684,0;7.7857,2.3685,0;11.3842,-4.3275,0;11.0182,-5.6935,0;10.384,-.8634,0;9.3838,1.8686,0;8.2862,-6.9616,0;4.2858,.5023,0;6.7857,1.3684,0;8.5179,.3685,0;10.0181,-3.9615,0;6.7857,2.3684,0;10.5182,-4.8275,0;9.518,-1.3635,0;9.0179,-.4975,0;2.6938,-.3126,0;2.6938,1.3168,0;5.2858,.5023,0;6.7858,.3684,0;10.018,-2.2295,0;9.1521,-4.4616,0;9.3839,.8686,0;5.2857,2.2344,0;7.6519,-1.1315,0;8.5181,-3.0956,0;10.0182,-5.9615,0;8.1519,-.9975,0;8.2862,-5.9616,0;13.4239,.892,0;9.3835,6.129,0;8.2864,-10.472,0;12.127,1.6444,0;13.4273,-.6074,0;8.0834,5.382,0;10.6837,5.3822,0;9.5865,-9.7251,0;6.9862,-9.7252,0;-.4327,-.2506,0;-.4337,1.2545,0;10.8235,.893,0;12.1249,-1.3607,0;8.0824,3.8775,0;10.6849,3.8776,0;9.5876,-8.2205,0;6.9851,-8.2207,0;.8677,-.9979,0;.868,2.0137,0;6.2856,3.3684,0;7.2856,3.3685,0;6.7856,3.8684,0;7.7857,1.8685,0;7.7857,2.8685,0;8.2857,2.3685,0;11.1341,-3.8945,0;11.6342,-4.7605,0;11.8172,-4.0774,0;11.4512,-5.4435,0;11.2682,-6.1265,0;10.5852,-5.9435,0;10.1339,-.4304,0;10.634,-1.2964,0;8.8838,1.8685,0;9.8838,1.8686,0;8.7862,-6.9616,0;7.7862,-6.9616,0;4.2858,1.0023,0;4.2858,.0023,0;7.2857,1.3685,0;8.2678,.8015,0;10.4511,-3.7115,0;6.2857,2.3684,0;10.0852,-5.0775,0;9.085,-1.6135,0;9.4509,-.2474,0;2.8483,1.7923,0;5.5358,.0693,0;6.3528,.1184,0;10.518,-2.2294,0;8.7191,-4.2116,0;9.8169,.6186,0;8.1519,-1.4975,0;
Duplicates	CHEMBL104789_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104750-0000104999/CHEMBL104789_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104750-0000104999/CHEMBL104789_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104750-0000104999/CHEMBL104789_p0.sdf