CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL100800_p0 (843)

Formula C₄₀H₆₆N₄O₈

MW 730.98

InChIKey BJKCTKPZTBEUBV-CWZZYHEPNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 118

Number_Heavy_Atoms 52

Number_Rings 3

Number_Bonds 120

Rotat_Bonds 28

Unbranched_Chain 4

Chiral_Centers 5

ONatoms 12

HB_Donor 5

HB_Acceptor 6

OpenEye_HB_Donors 5

OpenEye_HB_Acceptors 8

Lipinski_HB_Donors 5

Lipinski_HB_Acceptors 12

Lipinski_Violations 2

XLogP3 0

XLogP 4.99

logP 5.5375

PSA 166.53

MR 206.731

ABS 0.17

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -412.13024

PM7_Total_Energy_ev -8914.42052

PM7_Electronic_Energy_ev -115052.00848

PM7_Dipole_Debye 3.92351

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.233

PM7_LUMO_Energy_ev 0.252

PM7_COSMO_Area_square_ang 677.74

PM7_COSMO_Volue_cubic_ang 976.19

PM7_Electron_Affinity_ev -0.252

PM7_Ionization_Energy_ev 9.233

PM7_Energy_Gap_ev 9.485

PM7_Global_Hardness_ev 4.7425

PM7_Global_Softness_ev 0.21085925144965736

PM7_Chemical_Potential_ev -4.4905

PM7_Electronigativity_ev 4.4905

PM7_Back_Donation_Energy_ev -1.185625

PM7_Electrophilicity_ev 2.1259452029520296

OPENEYE_Name 3-[[(2~{S},4~{S},5~{S})-5-[[(2~{S})-2-[[(1~{S})-1-benzyl-2-[4-(methoxymethoxy)-1-piperidyl]-2-oxo-ethyl]amino]hexanoyl]amino]-6-cyclohexyl-4-hydroxy-2-isopropyl-hexanoyl]amino]propanoic acid

SMILES c1ccc(cc1)CC(C(=O)N2CCC(CC2)OCOC)NC(C(=O)NC(CC3CCCCC3)C(CC(C(=O)NCCC(=O)O)C(C)C)O)CCCC

Canonical_SMILES CCCC[C@@H](C(=O)N[C@H]([C@H](C[C@H](C(=O)NCCC(=O)O)C(C)C)O)CC1CCCCC1)N[C@H](C(=O)N1CC[C@H](CC1)OCOC)Cc1ccccc1

InChI 1/C40H66N4O8/c1-5-6-17-33(42-35(25-30-15-11-8-12-16-30)40(50)44-22-19-31(20-23-44)52-27-51-4)39(49)43-34(24-29-13-9-7-10-14-29)36(45)26-32(28(2)3)38(48)41-21-18-37(46)47/h8,11-12,15-16,28-29,31-36,42,45H,5-7,9-10,13-14,17-27H2,1-4H3,(H,41,48)(H,43,49)(H,46,47)/f/h41,43,46H

InChI_3D 1S/C40H66N4O8/c1-5-6-17-33(42-35(25-30-15-11-8-12-16-30)40(50)44-22-19-31(20-23-44)52-27-51-4)39(49)43-34(24-29-13-9-7-10-14-29)36(45)26-32(28(2)3)38(48)41-21-18-37(46)47/h8,11-12,15-16,28-29,31-36,42,45H,5-7,9-10,13-14,17-27H2,1-4H3,(H,41,48)(H,43,49)(H,46,47)/t32-,33-,34-,35-,36-/m0/s1

AuxInfo 1/1/N:22,23,24,25,29,30,11,1,12,13,2,3,14,15,4,5,31,27,16,17,33,18,19,28,26,32,34,38,20,6,21,36,37,39,35,40,10,8,9,7,42,44,43,41,50,48,49,46,47,45,52,51/E:(2,3)(9,10)(11,12)(13,14)(15,16)(19,20)(22,23)(46,47)/F:22,23,24,25,29,30,11,1,12,13,2,3,14,15,4,5,31,27,16,17,33,18,19,28,26,32,34,38,20,6,21,36,37,39,35,40,10,8,9,7,42,44,43,41,50,49,48,46,47,45,52,51/E:(2,3)(9,10)(11,12)(13,14)(15,16)(19,20)(22,23)/rA:118cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;;;;;s11;s11;s12;s13;;;s16;s17;s14s15;s16s17;;;;;s6;s10;s20;s22;s29;s30;;s27;;s7s26;s8s32;s9s31;s23s24s36;s28;s32s39;s7s18s19;s8s33;s9s39;s35s37;d7;d8;d9;d10;s10;s40;s21s34;s25s34;s1;s2;s3;s4;s5;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s21;s22;s22;s22;s23;s23;s23;s24;s24;s24;s25;s25;s25;s26;s26;s27;s27;s28;s28;s29;s29;s30;s30;s31;s31;s32;s32;s33;s33;s34;s34;s35;s36;s37;s38;s39;s40;s42;s43;s44;s49;s50;/rC:-3.2462,-.6122,0;-2.2462,-.6151,0;-3.7488,.2524,0;-1.7436,.2554,0;-3.2462,1.1229,0;-2.241,1.1288,0;0,3.0104,0;1.0981,8.8405,0;0,5.7425,0;3.6962,11.3405,0;4.9976,2.677,0;4.8248,3.662,0;4.2346,2.0305,0;3.8796,4.0039,0;3.2894,2.3724,0;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;3.1071,3.3609,0;;-4.3301,3.2425,0;-1.134,8.7066,0;-.768,10.0726,0;2.5682,-3.0667,0;-1.366,2.6444,0;2.8301,10.8405,0;2.2321,4.8764,0;-3.4641,3.7425,0;-2.5981,4.2425,0;-1.7321,4.7425,0;.732,7.4745,0;1.9641,10.3405,0;1.2841,-1.5333,0;-.866,3.5104,0;.232,8.3405,0;-.866,5.2425,0;-.268,9.2066,0;1.7321,5.7425,0;1.232,6.6085,0;0,2.0104,0;1.0981,9.8405,0;.866,5.2425,0;-.366,4.3764,0;.866,3.5104,0;1.9641,8.3405,0;0,6.7425,0;4.5622,10.8405,0;3.6962,12.3405,0;2.0981,7.1085,0;.642,-.7667,0;1.9261,-2.3,0;-3.4962,-1.0452,0;-1.9968,-1.0485,0;-4.2488,.2516,0;-1.2436,.2539,0;-3.4974,1.5552,0;5.2488,2.2447,0;5.4672,2.8485,0;5.3248,3.662,0;4.9112,4.1545,0;3.9859,1.5967,0;4.6189,1.7106,0;4.1296,4.437,0;3.4972,4.3261,0;2.7894,2.3695,0;3.2045,1.8797,0;-1.0376,.0273,0;-1.36,.5838,0;1.36,.5838,0;1.0376,.0273,0;-1.3597,1.4149,0;-1.0404,1.9719,0;1.0404,1.9719,0;1.3597,1.4149,0;2.6379,3.188,0;-.321,-.3833,0;-4.0801,2.8094,0;-4.5801,3.6755,0;-4.7631,2.9925,0;-.884,8.2735,0;-1.384,9.1396,0;-1.567,8.4566,0;-1.201,9.8226,0;-.3349,10.3226,0;-1.018,10.5056,0;2.9515,-2.7456,0;2.1849,-3.3877,0;2.8892,-3.45,0;-.933,2.3944,0;-1.799,2.8944,0;3.0801,10.4075,0;2.5801,11.2735,0;1.799,4.6264,0;2.6651,5.1264,0;-3.2141,3.3094,0;-3.7141,4.1755,0;-2.3481,3.8094,0;-2.8481,4.6755,0;-1.9821,5.1755,0;-1.4821,4.3094,0;.299,7.2245,0;1.1651,7.7245,0;2.2141,9.9075,0;1.7141,10.7735,0;.9008,-1.8544,0;1.6674,-1.2123,0;-1.299,3.7604,0;-.201,8.0905,0;-1.116,5.6755,0;.1651,9.4566,0;2.1651,5.9925,0;.799,6.3585,0;.6651,10.0905,0;.866,4.7425,0;.134,4.3764,0;4.1292,12.5905,0;2.5311,6.8585,0;

Duplicates CHEMBL100800_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100750-0000100999/CHEMBL100800_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100750-0000100999/CHEMBL100800_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100750-0000100999/CHEMBL100800_p0.sdf

Formula	C₄₀H₆₆N₄O₈
MW	730.98
InChIKey	BJKCTKPZTBEUBV-CWZZYHEPNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	118
Number_Heavy_Atoms	52
Number_Rings	3
Number_Bonds	120
Rotat_Bonds	28
Unbranched_Chain	4
Chiral_Centers	5
ONatoms	12
HB_Donor	5
HB_Acceptor	6
OpenEye_HB_Donors	5
OpenEye_HB_Acceptors	8
Lipinski_HB_Donors	5
Lipinski_HB_Acceptors	12
Lipinski_Violations	2
XLogP3	0
XLogP	4.99
logP	5.5375
PSA	166.53
MR	206.731
ABS	0.17
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-412.13024
PM7_Total_Energy_ev	-8914.42052
PM7_Electronic_Energy_ev	-115052.00848
PM7_Dipole_Debye	3.92351
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.233
PM7_LUMO_Energy_ev	0.252
PM7_COSMO_Area_square_ang	677.74
PM7_COSMO_Volue_cubic_ang	976.19
PM7_Electron_Affinity_ev	-0.252
PM7_Ionization_Energy_ev	9.233
PM7_Energy_Gap_ev	9.485
PM7_Global_Hardness_ev	4.7425
PM7_Global_Softness_ev	0.21085925144965736
PM7_Chemical_Potential_ev	-4.4905
PM7_Electronigativity_ev	4.4905
PM7_Back_Donation_Energy_ev	-1.185625
PM7_Electrophilicity_ev	2.1259452029520296
OPENEYE_Name	3-[[(2~{S},4~{S},5~{S})-5-[[(2~{S})-2-[[(1~{S})-1-benzyl-2-[4-(methoxymethoxy)-1-piperidyl]-2-oxo-ethyl]amino]hexanoyl]amino]-6-cyclohexyl-4-hydroxy-2-isopropyl-hexanoyl]amino]propanoic acid
SMILES	c1ccc(cc1)CC(C(=O)N2CCC(CC2)OCOC)NC(C(=O)NC(CC3CCCCC3)C(CC(C(=O)NCCC(=O)O)C(C)C)O)CCCC
Canonical_SMILES	CCCC[C@@H](C(=O)N[C@H]([C@H](C[C@H](C(=O)NCCC(=O)O)C(C)C)O)CC1CCCCC1)N[C@H](C(=O)N1CC[C@H](CC1)OCOC)Cc1ccccc1
InChI	1/C40H66N4O8/c1-5-6-17-33(42-35(25-30-15-11-8-12-16-30)40(50)44-22-19-31(20-23-44)52-27-51-4)39(49)43-34(24-29-13-9-7-10-14-29)36(45)26-32(28(2)3)38(48)41-21-18-37(46)47/h8,11-12,15-16,28-29,31-36,42,45H,5-7,9-10,13-14,17-27H2,1-4H3,(H,41,48)(H,43,49)(H,46,47)/f/h41,43,46H
InChI_3D	1S/C40H66N4O8/c1-5-6-17-33(42-35(25-30-15-11-8-12-16-30)40(50)44-22-19-31(20-23-44)52-27-51-4)39(49)43-34(24-29-13-9-7-10-14-29)36(45)26-32(28(2)3)38(48)41-21-18-37(46)47/h8,11-12,15-16,28-29,31-36,42,45H,5-7,9-10,13-14,17-27H2,1-4H3,(H,41,48)(H,43,49)(H,46,47)/t32-,33-,34-,35-,36-/m0/s1
AuxInfo	1/1/N:22,23,24,25,29,30,11,1,12,13,2,3,14,15,4,5,31,27,16,17,33,18,19,28,26,32,34,38,20,6,21,36,37,39,35,40,10,8,9,7,42,44,43,41,50,48,49,46,47,45,52,51/E:(2,3)(9,10)(11,12)(13,14)(15,16)(19,20)(22,23)(46,47)/F:22,23,24,25,29,30,11,1,12,13,2,3,14,15,4,5,31,27,16,17,33,18,19,28,26,32,34,38,20,6,21,36,37,39,35,40,10,8,9,7,42,44,43,41,50,49,48,46,47,45,52,51/E:(2,3)(9,10)(11,12)(13,14)(15,16)(19,20)(22,23)/rA:118cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;;;;;s11;s11;s12;s13;;;s16;s17;s14s15;s16s17;;;;;s6;s10;s20;s22;s29;s30;;s27;;s7s26;s8s32;s9s31;s23s24s36;s28;s32s39;s7s18s19;s8s33;s9s39;s35s37;d7;d8;d9;d10;s10;s40;s21s34;s25s34;s1;s2;s3;s4;s5;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s21;s22;s22;s22;s23;s23;s23;s24;s24;s24;s25;s25;s25;s26;s26;s27;s27;s28;s28;s29;s29;s30;s30;s31;s31;s32;s32;s33;s33;s34;s34;s35;s36;s37;s38;s39;s40;s42;s43;s44;s49;s50;/rC:-3.2462,-.6122,0;-2.2462,-.6151,0;-3.7488,.2524,0;-1.7436,.2554,0;-3.2462,1.1229,0;-2.241,1.1288,0;0,3.0104,0;1.0981,8.8405,0;0,5.7425,0;3.6962,11.3405,0;4.9976,2.677,0;4.8248,3.662,0;4.2346,2.0305,0;3.8796,4.0039,0;3.2894,2.3724,0;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;3.1071,3.3609,0;;-4.3301,3.2425,0;-1.134,8.7066,0;-.768,10.0726,0;2.5682,-3.0667,0;-1.366,2.6444,0;2.8301,10.8405,0;2.2321,4.8764,0;-3.4641,3.7425,0;-2.5981,4.2425,0;-1.7321,4.7425,0;.732,7.4745,0;1.9641,10.3405,0;1.2841,-1.5333,0;-.866,3.5104,0;.232,8.3405,0;-.866,5.2425,0;-.268,9.2066,0;1.7321,5.7425,0;1.232,6.6085,0;0,2.0104,0;1.0981,9.8405,0;.866,5.2425,0;-.366,4.3764,0;.866,3.5104,0;1.9641,8.3405,0;0,6.7425,0;4.5622,10.8405,0;3.6962,12.3405,0;2.0981,7.1085,0;.642,-.7667,0;1.9261,-2.3,0;-3.4962,-1.0452,0;-1.9968,-1.0485,0;-4.2488,.2516,0;-1.2436,.2539,0;-3.4974,1.5552,0;5.2488,2.2447,0;5.4672,2.8485,0;5.3248,3.662,0;4.9112,4.1545,0;3.9859,1.5967,0;4.6189,1.7106,0;4.1296,4.437,0;3.4972,4.3261,0;2.7894,2.3695,0;3.2045,1.8797,0;-1.0376,.0273,0;-1.36,.5838,0;1.36,.5838,0;1.0376,.0273,0;-1.3597,1.4149,0;-1.0404,1.9719,0;1.0404,1.9719,0;1.3597,1.4149,0;2.6379,3.188,0;-.321,-.3833,0;-4.0801,2.8094,0;-4.5801,3.6755,0;-4.7631,2.9925,0;-.884,8.2735,0;-1.384,9.1396,0;-1.567,8.4566,0;-1.201,9.8226,0;-.3349,10.3226,0;-1.018,10.5056,0;2.9515,-2.7456,0;2.1849,-3.3877,0;2.8892,-3.45,0;-.933,2.3944,0;-1.799,2.8944,0;3.0801,10.4075,0;2.5801,11.2735,0;1.799,4.6264,0;2.6651,5.1264,0;-3.2141,3.3094,0;-3.7141,4.1755,0;-2.3481,3.8094,0;-2.8481,4.6755,0;-1.9821,5.1755,0;-1.4821,4.3094,0;.299,7.2245,0;1.1651,7.7245,0;2.2141,9.9075,0;1.7141,10.7735,0;.9008,-1.8544,0;1.6674,-1.2123,0;-1.299,3.7604,0;-.201,8.0905,0;-1.116,5.6755,0;.1651,9.4566,0;2.1651,5.9925,0;.799,6.3585,0;.6651,10.0905,0;.866,4.7425,0;.134,4.3764,0;4.1292,12.5905,0;2.5311,6.8585,0;
Duplicates	CHEMBL100800_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100750-0000100999/CHEMBL100800_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100750-0000100999/CHEMBL100800_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100750-0000100999/CHEMBL100800_p0.sdf