CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL104612_p0 (4792)

Formula C₄₄H₅₂ClN₇O₆

MW 810.39

InChIKey MJVSIMVXDIEJOG-LMDGPBSLNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 110

Number_Heavy_Atoms 58

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 6.58

logP 7.1256

PSA 186.57

MR 223.501

ABS 0.17

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -180.17334

PM7_Total_Energy_ev -9449.24709

PM7_Electronic_Energy_ev -120854.81168

PM7_Dipole_Debye 5.36796

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.024

PM7_LUMO_Energy_ev -0.365

PM7_COSMO_Area_square_ang 748.72

PM7_COSMO_Volue_cubic_ang 1002.03

PM7_Electron_Affinity_ev 0.365

PM7_Ionization_Energy_ev 9.024

PM7_Energy_Gap_ev 8.659

PM7_Global_Hardness_ev 4.3295

PM7_Global_Softness_ev 0.23097355352812102

PM7_Chemical_Potential_ev -4.6945

PM7_Electronigativity_ev 4.6945

PM7_Back_Donation_Energy_ev -1.082375

PM7_Electrophilicity_ev 2.545135725834392

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-[(4-chlorophenyl)methylamino]-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)NCc4ccc(cc4)Cl)O)NC(=O)C(C(C)C)NC(=O)OCc5ccccc5

Canonical_SMILES Clc1ccc(cc1)CN[C@H]([C@@H]([C@@H](NC(=O)[C@H](C(C)C)NC(=O)OCc1ccccc1)Cc1ccccc1)O)C(=O)N[C@H](C(=O)NCc1nc2c([nH]1)cccc2)C(C)C

InChI 1/C44H52ClN7O6/c1-27(2)37(41(54)47-25-36-48-33-17-11-12-18-34(33)49-36)51-43(56)39(46-24-30-19-21-32(45)22-20-30)40(53)35(23-29-13-7-5-8-14-29)50-42(55)38(28(3)4)52-44(57)58-26-31-15-9-6-10-16-31/h5-22,27-28,35,37-40,46,53H,23-26H2,1-4H3,(H,47,54)(H,48,49)(H,50,55)(H,51,56)(H,52,57)/f/h47-48,50-52H

InChI_3D 1S/C44H52ClN7O6/c1-27(2)37(41(54)47-25-36-48-33-17-11-12-18-34(33)49-36)51-43(56)39(46-24-30-19-21-32(45)22-20-30)40(53)35(23-29-13-7-5-8-14-29)50-42(55)38(28(3)4)52-44(57)58-26-31-15-9-6-10-16-31/h5-22,27-28,35,37-40,46,53H,23-26H2,1-4H3,(H,47,54)(H,48,49)(H,50,55)(H,51,56)(H,52,57)/t35-,37-,38-,39+,40+/m0/s1

AuxInfo 1/1/N:30,31,32,33,1,2,3,4,5,6,7,8,9,10,11,12,15,16,13,14,17,18,34,35,37,36,41,42,19,20,21,24,22,23,43,25,38,40,39,44,26,28,27,29,58,51,47,45,46,49,48,50,56,52,54,53,55,57/E:(1,2)(3,4)(7,8)(9,10)(11,12)(13,14)(15,16)(17,18)(19,20)(21,22)(33,34)(48,49)/F:30,31,32,33,1,2,3,4,5,6,8,7,9,10,11,12,16,15,13,14,17,18,34,35,37,36,41,42,19,20,21,24,23,22,43,25,38,40,39,44,26,28,27,29,58,51,47,46,45,49,48,50,56,52,54,53,55,57/E:(1,2)(3,4)(7,8)(9,10)(13,14)(15,16)(19,20)(21,22)/rA:110cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNNOOOOOOClHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s1;d2;s2;;d7;s3;d4;s5;d6;;;s7;s8;d13;s14;d9s10;s13d14;d11s12;d15;d16s22;s17d18;;;;;;;;;;s19;s20;s21;s25;s26;s27;s28;s30s31s38;s32s33s40;s34;s39s43;s22d25;s23s25;s26s37;s27s38;s28s43;s29s40;s35s39;d26;d27;d28;d29;s44;s29s36;s24;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s17;s18;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;8.2864,-9.972,0;12.1263,1.1444,0;12.9939,-.3581,0;9.1539,-9.4745,0;7.4189,-9.4746,0;;0,1.0058,0;11.2558,.6418,0;12.1234,-.8607,0;9.1538,-8.4693,0;7.4188,-8.4694,0;10.2512,4.1161,0;8.5162,4.116,0;.868,-.4979,0;.868,1.5137,0;10.2511,5.1213,0;8.5161,5.1212,0;11.25,-.3634,0;9.3837,3.6186,0;8.2863,-7.9616,0;1.736,-.0013,0;1.736,1.0058,0;9.3836,5.629,0;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;9.3835,6.629,0;13.4239,.892,0;8.2864,-10.472,0;12.127,1.6444,0;13.4273,-.6074,0;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;9.5876,-8.2205,0;6.9851,-8.2207,0;10.6838,3.8655,0;8.0835,3.8654,0;.8677,-.9979,0;.868,2.0137,0;10.6848,5.3701,0;8.0823,5.3699,0;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 CHEMBL104612_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104500-0000104749/CHEMBL104612_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104500-0000104749/CHEMBL104612_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104500-0000104749/CHEMBL104612_p0.sdf

Formula	C₄₄H₅₂ClN₇O₆
MW	810.39
InChIKey	MJVSIMVXDIEJOG-LMDGPBSLNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	110
Number_Heavy_Atoms	58
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	6.58
logP	7.1256
PSA	186.57
MR	223.501
ABS	0.17
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-180.17334
PM7_Total_Energy_ev	-9449.24709
PM7_Electronic_Energy_ev	-120854.81168
PM7_Dipole_Debye	5.36796
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.024
PM7_LUMO_Energy_ev	-0.365
PM7_COSMO_Area_square_ang	748.72
PM7_COSMO_Volue_cubic_ang	1002.03
PM7_Electron_Affinity_ev	0.365
PM7_Ionization_Energy_ev	9.024
PM7_Energy_Gap_ev	8.659
PM7_Global_Hardness_ev	4.3295
PM7_Global_Softness_ev	0.23097355352812102
PM7_Chemical_Potential_ev	-4.6945
PM7_Electronigativity_ev	4.6945
PM7_Back_Donation_Energy_ev	-1.082375
PM7_Electrophilicity_ev	2.545135725834392
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-[(4-chlorophenyl)methylamino]-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)NCc4ccc(cc4)Cl)O)NC(=O)C(C(C)C)NC(=O)OCc5ccccc5
Canonical_SMILES	Clc1ccc(cc1)CN[C@H]([C@@H]([C@@H](NC(=O)[C@H](C(C)C)NC(=O)OCc1ccccc1)Cc1ccccc1)O)C(=O)N[C@H](C(=O)NCc1nc2c([nH]1)cccc2)C(C)C
InChI	1/C44H52ClN7O6/c1-27(2)37(41(54)47-25-36-48-33-17-11-12-18-34(33)49-36)51-43(56)39(46-24-30-19-21-32(45)22-20-30)40(53)35(23-29-13-7-5-8-14-29)50-42(55)38(28(3)4)52-44(57)58-26-31-15-9-6-10-16-31/h5-22,27-28,35,37-40,46,53H,23-26H2,1-4H3,(H,47,54)(H,48,49)(H,50,55)(H,51,56)(H,52,57)/f/h47-48,50-52H
InChI_3D	1S/C44H52ClN7O6/c1-27(2)37(41(54)47-25-36-48-33-17-11-12-18-34(33)49-36)51-43(56)39(46-24-30-19-21-32(45)22-20-30)40(53)35(23-29-13-7-5-8-14-29)50-42(55)38(28(3)4)52-44(57)58-26-31-15-9-6-10-16-31/h5-22,27-28,35,37-40,46,53H,23-26H2,1-4H3,(H,47,54)(H,48,49)(H,50,55)(H,51,56)(H,52,57)/t35-,37-,38-,39+,40+/m0/s1
AuxInfo	1/1/N:30,31,32,33,1,2,3,4,5,6,7,8,9,10,11,12,15,16,13,14,17,18,34,35,37,36,41,42,19,20,21,24,22,23,43,25,38,40,39,44,26,28,27,29,58,51,47,45,46,49,48,50,56,52,54,53,55,57/E:(1,2)(3,4)(7,8)(9,10)(11,12)(13,14)(15,16)(17,18)(19,20)(21,22)(33,34)(48,49)/F:30,31,32,33,1,2,3,4,5,6,8,7,9,10,11,12,16,15,13,14,17,18,34,35,37,36,41,42,19,20,21,24,23,22,43,25,38,40,39,44,26,28,27,29,58,51,47,46,45,49,48,50,56,52,54,53,55,57/E:(1,2)(3,4)(7,8)(9,10)(13,14)(15,16)(19,20)(21,22)/rA:110cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNNOOOOOOClHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s1;d2;s2;;d7;s3;d4;s5;d6;;;s7;s8;d13;s14;d9s10;s13d14;d11s12;d15;d16s22;s17d18;;;;;;;;;;s19;s20;s21;s25;s26;s27;s28;s30s31s38;s32s33s40;s34;s39s43;s22d25;s23s25;s26s37;s27s38;s28s43;s29s40;s35s39;d26;d27;d28;d29;s44;s29s36;s24;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s17;s18;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;8.2864,-9.972,0;12.1263,1.1444,0;12.9939,-.3581,0;9.1539,-9.4745,0;7.4189,-9.4746,0;;0,1.0058,0;11.2558,.6418,0;12.1234,-.8607,0;9.1538,-8.4693,0;7.4188,-8.4694,0;10.2512,4.1161,0;8.5162,4.116,0;.868,-.4979,0;.868,1.5137,0;10.2511,5.1213,0;8.5161,5.1212,0;11.25,-.3634,0;9.3837,3.6186,0;8.2863,-7.9616,0;1.736,-.0013,0;1.736,1.0058,0;9.3836,5.629,0;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;9.3835,6.629,0;13.4239,.892,0;8.2864,-10.472,0;12.127,1.6444,0;13.4273,-.6074,0;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;9.5876,-8.2205,0;6.9851,-8.2207,0;10.6838,3.8655,0;8.0835,3.8654,0;.8677,-.9979,0;.868,2.0137,0;10.6848,5.3701,0;8.0823,5.3699,0;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	CHEMBL104612_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104500-0000104749/CHEMBL104612_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104500-0000104749/CHEMBL104612_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104500-0000104749/CHEMBL104612_p0.sdf