CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL105459 (5665)

Formula C₃₂H₄₆N₄O₈

MW 614.74

InChIKey QHMBKCCJSCSGHG-NVQIFQBINA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 90

Number_Heavy_Atoms 44

Number_Rings 2

Number_Bonds 91

Rotat_Bonds 23

Unbranched_Chain 2

Chiral_Centers 6

ONatoms 12

HB_Donor 6

HB_Acceptor 6

OpenEye_HB_Donors 6

OpenEye_HB_Acceptors 8

Lipinski_HB_Donors 6

Lipinski_HB_Acceptors 12

Lipinski_Violations 3

XLogP3 0

XLogP 2.93

logP 2.2162

PSA 175.32

MR 163.728

ABS 0.17

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -320.32833

PM7_Total_Energy_ev -7659.25758

PM7_Electronic_Energy_ev -89945.80714

PM7_Dipole_Debye 5.42025

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.576

PM7_LUMO_Energy_ev 0.02

PM7_COSMO_Area_square_ang 544.34

PM7_COSMO_Volue_cubic_ang 788.13

PM7_Electron_Affinity_ev -0.02

PM7_Ionization_Energy_ev 9.576

PM7_Energy_Gap_ev 9.596

PM7_Global_Hardness_ev 4.798

PM7_Global_Softness_ev 0.20842017507294705

PM7_Chemical_Potential_ev -4.778

PM7_Electronigativity_ev 4.778

PM7_Back_Donation_Energy_ev -1.1995

PM7_Electrophilicity_ev 2.3790416840350144

OPENEYE_Name (2~{R},3~{R},4~{R},5~{R})-2,5-dibenzyloxy-3,4-dihydroxy-~{N},~{N}'-bis[(1~{S})-2-methyl-1-(methylcarbamoyl)propyl]hexanediamide

SMILES c1ccc(cc1)COC(C(=O)NC(C(=O)NC)C(C)C)C(C(C(C(=O)NC(C(=O)NC)C(C)C)OCc2ccccc2)O)O

Canonical_SMILES CNC(=O)[C@H](C(C)C)NC(=O)[C@@H]([C@@H]([C@H]([C@H](C(=O)N[C@H](C(=O)NC)C(C)C)OCc1ccccc1)O)O)OCc1ccccc1

InChI 1/C32H46N4O8/c1-19(2)23(29(39)33-5)35-31(41)27(43-17-21-13-9-7-10-14-21)25(37)26(38)28(44-18-22-15-11-8-12-16-22)32(42)36-24(20(3)4)30(40)34-6/h7-16,19-20,23-28,37-38H,17-18H2,1-6H3,(H,33,39)(H,34,40)(H,35,41)(H,36,42)/f/h33-36H

InChI_3D 1S/C32H46N4O8/c1-19(2)23(29(39)33-5)35-31(41)27(43-17-21-13-9-7-10-14-21)25(37)26(38)28(44-18-22-15-11-8-12-16-22)32(42)36-24(20(3)4)30(40)34-6/h7-16,19-20,23-28,37-38H,17-18H2,1-6H3,(H,33,39)(H,34,40)(H,35,41)(H,36,42)/t23-,24-,25+,26+,27+,28+/m0/s1

AuxInfo 1/1/N:17,18,19,20,21,22,1,2,3,4,5,6,7,8,9,10,23,24,29,30,11,12,25,26,31,32,27,28,13,14,15,16,33,34,35,36,41,42,37,38,39,40,43,44/E:(1,2,3,4)(5,6)(7,8)(9,10,11,12)(13,14,15,16)(17,18)(19,20)(21,22)(23,24)(25,26)(27,28)(29,30)(31,32)(33,34)(35,36)(37,38)(39,40)(41,42)(43,44)/gE:(1,2)(3,4)/F:m/E:m/rA:90cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s1;d2;s2;s3;d4;s5;d6;d7s8;d9s10;;;;;;;;;;;s11;s12;s13;s14;s15;s16;s17s18s25;s19s20s26;s27;s28s31;s13s21;s14s22;s15s25;s16s26;d13;d14;d15;d16;s31;s32;s23s27;s24s28;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s17;s17;s17;s18;s18;s18;s19;s19;s19;s20;s20;s20;s21;s21;s21;s22;s22;s22;s23;s23;s24;s24;s25;s26;s27;s28;s29;s30;s31;s32;s33;s34;s35;s36;s41;s42;/rC:;-3,10.7708,0;-.8675,.4975,0;.8675,.4975,0;-2.1325,10.2733,0;-3.8675,10.2733,0;-.8675,1.5027,0;.8675,1.5027,0;-2.1325,9.2681,0;-3.8675,9.2681,0;0,2.0104,0;-3,8.7604,0;2.5,7.6264,0;-5.5,3.8944,0;1,5.7604,0;-4,5.7604,0;3.5,5.6264,0;2.5,4.6264,0;-6.5,5.8944,0;-7.5,4.8944,0;3.366,9.1264,0;-4.634,2.3944,0;0,3.7604,0;-3,7.7604,0;2.5,6.6264,0;-5.5,4.8944,0;0,5.7604,0;-3,5.7604,0;2.5,5.6264,0;-6.5,4.8944,0;-1,5.7604,0;-2,5.7604,0;3.366,8.1264,0;-4.634,3.3944,0;1.5,6.6264,0;-4.5,4.8944,0;1.634,8.1264,0;-6.366,3.3944,0;1.5,4.8944,0;-4.5,6.6264,0;-1,4.7604,0;-2,6.7604,0;0,4.7604,0;-3,6.7604,0;0,-.5,0;-3,11.2708,0;-1.3001,.2469,0;1.3001,.2469,0;-1.6999,10.5239,0;-4.3002,10.5239,0;-1.3012,1.7514,0;1.3012,1.7514,0;-1.6988,9.0194,0;-4.3013,9.0194,0;3.5,6.1264,0;3.5,5.1264,0;4,5.6264,0;3,4.6264,0;2,4.6264,0;2.5,4.1264,0;-6,5.8944,0;-7,5.8944,0;-6.5,6.3944,0;-7.5,5.3944,0;-7.5,4.3944,0;-8,4.8944,0;2.866,9.1264,0;3.866,9.1264,0;3.366,9.6264,0;-4.134,2.3944,0;-5.134,2.3944,0;-4.634,1.8944,0;.5,3.7604,0;-.5,3.7604,0;-2.5,7.7604,0;-3.5,7.7604,0;3,6.6264,0;-5.5,5.3944,0;0,6.2604,0;-3,5.2604,0;2,5.6264,0;-6.5,4.3944,0;-1,6.2604,0;-2,5.2604,0;3.799,7.8764,0;-4.201,3.6444,0;1.25,7.0594,0;-4.25,4.4614,0;-1.433,4.5104,0;-1.567,7.0104,0;

Duplicates CHEMBL105459

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105250-0000105499/CHEMBL105459.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105250-0000105499/CHEMBL105459.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105250-0000105499/CHEMBL105459.sdf

Formula	C₃₂H₄₆N₄O₈
MW	614.74
InChIKey	QHMBKCCJSCSGHG-NVQIFQBINA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	90
Number_Heavy_Atoms	44
Number_Rings	2
Number_Bonds	91
Rotat_Bonds	23
Unbranched_Chain	2
Chiral_Centers	6
ONatoms	12
HB_Donor	6
HB_Acceptor	6
OpenEye_HB_Donors	6
OpenEye_HB_Acceptors	8
Lipinski_HB_Donors	6
Lipinski_HB_Acceptors	12
Lipinski_Violations	3
XLogP3	0
XLogP	2.93
logP	2.2162
PSA	175.32
MR	163.728
ABS	0.17
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-320.32833
PM7_Total_Energy_ev	-7659.25758
PM7_Electronic_Energy_ev	-89945.80714
PM7_Dipole_Debye	5.42025
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.576
PM7_LUMO_Energy_ev	0.02
PM7_COSMO_Area_square_ang	544.34
PM7_COSMO_Volue_cubic_ang	788.13
PM7_Electron_Affinity_ev	-0.02
PM7_Ionization_Energy_ev	9.576
PM7_Energy_Gap_ev	9.596
PM7_Global_Hardness_ev	4.798
PM7_Global_Softness_ev	0.20842017507294705
PM7_Chemical_Potential_ev	-4.778
PM7_Electronigativity_ev	4.778
PM7_Back_Donation_Energy_ev	-1.1995
PM7_Electrophilicity_ev	2.3790416840350144
OPENEYE_Name	(2~{R},3~{R},4~{R},5~{R})-2,5-dibenzyloxy-3,4-dihydroxy-~{N},~{N}'-bis[(1~{S})-2-methyl-1-(methylcarbamoyl)propyl]hexanediamide
SMILES	c1ccc(cc1)COC(C(=O)NC(C(=O)NC)C(C)C)C(C(C(C(=O)NC(C(=O)NC)C(C)C)OCc2ccccc2)O)O
Canonical_SMILES	CNC(=O)[C@H](C(C)C)NC(=O)[C@@H]([C@@H]([C@H]([C@H](C(=O)N[C@H](C(=O)NC)C(C)C)OCc1ccccc1)O)O)OCc1ccccc1
InChI	1/C32H46N4O8/c1-19(2)23(29(39)33-5)35-31(41)27(43-17-21-13-9-7-10-14-21)25(37)26(38)28(44-18-22-15-11-8-12-16-22)32(42)36-24(20(3)4)30(40)34-6/h7-16,19-20,23-28,37-38H,17-18H2,1-6H3,(H,33,39)(H,34,40)(H,35,41)(H,36,42)/f/h33-36H
InChI_3D	1S/C32H46N4O8/c1-19(2)23(29(39)33-5)35-31(41)27(43-17-21-13-9-7-10-14-21)25(37)26(38)28(44-18-22-15-11-8-12-16-22)32(42)36-24(20(3)4)30(40)34-6/h7-16,19-20,23-28,37-38H,17-18H2,1-6H3,(H,33,39)(H,34,40)(H,35,41)(H,36,42)/t23-,24-,25+,26+,27+,28+/m0/s1
AuxInfo	1/1/N:17,18,19,20,21,22,1,2,3,4,5,6,7,8,9,10,23,24,29,30,11,12,25,26,31,32,27,28,13,14,15,16,33,34,35,36,41,42,37,38,39,40,43,44/E:(1,2,3,4)(5,6)(7,8)(9,10,11,12)(13,14,15,16)(17,18)(19,20)(21,22)(23,24)(25,26)(27,28)(29,30)(31,32)(33,34)(35,36)(37,38)(39,40)(41,42)(43,44)/gE:(1,2)(3,4)/F:m/E:m/rA:90cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s1;d2;s2;s3;d4;s5;d6;d7s8;d9s10;;;;;;;;;;;s11;s12;s13;s14;s15;s16;s17s18s25;s19s20s26;s27;s28s31;s13s21;s14s22;s15s25;s16s26;d13;d14;d15;d16;s31;s32;s23s27;s24s28;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s17;s17;s17;s18;s18;s18;s19;s19;s19;s20;s20;s20;s21;s21;s21;s22;s22;s22;s23;s23;s24;s24;s25;s26;s27;s28;s29;s30;s31;s32;s33;s34;s35;s36;s41;s42;/rC:;-3,10.7708,0;-.8675,.4975,0;.8675,.4975,0;-2.1325,10.2733,0;-3.8675,10.2733,0;-.8675,1.5027,0;.8675,1.5027,0;-2.1325,9.2681,0;-3.8675,9.2681,0;0,2.0104,0;-3,8.7604,0;2.5,7.6264,0;-5.5,3.8944,0;1,5.7604,0;-4,5.7604,0;3.5,5.6264,0;2.5,4.6264,0;-6.5,5.8944,0;-7.5,4.8944,0;3.366,9.1264,0;-4.634,2.3944,0;0,3.7604,0;-3,7.7604,0;2.5,6.6264,0;-5.5,4.8944,0;0,5.7604,0;-3,5.7604,0;2.5,5.6264,0;-6.5,4.8944,0;-1,5.7604,0;-2,5.7604,0;3.366,8.1264,0;-4.634,3.3944,0;1.5,6.6264,0;-4.5,4.8944,0;1.634,8.1264,0;-6.366,3.3944,0;1.5,4.8944,0;-4.5,6.6264,0;-1,4.7604,0;-2,6.7604,0;0,4.7604,0;-3,6.7604,0;0,-.5,0;-3,11.2708,0;-1.3001,.2469,0;1.3001,.2469,0;-1.6999,10.5239,0;-4.3002,10.5239,0;-1.3012,1.7514,0;1.3012,1.7514,0;-1.6988,9.0194,0;-4.3013,9.0194,0;3.5,6.1264,0;3.5,5.1264,0;4,5.6264,0;3,4.6264,0;2,4.6264,0;2.5,4.1264,0;-6,5.8944,0;-7,5.8944,0;-6.5,6.3944,0;-7.5,5.3944,0;-7.5,4.3944,0;-8,4.8944,0;2.866,9.1264,0;3.866,9.1264,0;3.366,9.6264,0;-4.134,2.3944,0;-5.134,2.3944,0;-4.634,1.8944,0;.5,3.7604,0;-.5,3.7604,0;-2.5,7.7604,0;-3.5,7.7604,0;3,6.6264,0;-5.5,5.3944,0;0,6.2604,0;-3,5.2604,0;2,5.6264,0;-6.5,4.3944,0;-1,6.2604,0;-2,5.2604,0;3.799,7.8764,0;-4.201,3.6444,0;1.25,7.0594,0;-4.25,4.4614,0;-1.433,4.5104,0;-1.567,7.0104,0;
Duplicates	CHEMBL105459
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105250-0000105499/CHEMBL105459.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105250-0000105499/CHEMBL105459.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105250-0000105499/CHEMBL105459.sdf