CompChem-Database: compound details

CompChem-Database: details for selected entry

DB02704 (2982)

Formula C₄₀H₄₄N₂O₆

MW 648.8

InChIKey GQKBYZPVKVXMJL-HCXDKFGHNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 92

Number_Heavy_Atoms 48

Number_Rings 6

Number_Bonds 97

Rotat_Bonds 19

Unbranched_Chain 2

Chiral_Centers 8

ONatoms 8

HB_Donor 6

HB_Acceptor 6

OpenEye_HB_Donors 6

OpenEye_HB_Acceptors 6

Lipinski_HB_Donors 6

Lipinski_HB_Acceptors 8

Lipinski_Violations 2

XLogP3 0

XLogP 4.6

logP 4.537

PSA 139.12

MR 183.715

ABS 0.17

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -204.12628

PM7_Total_Energy_ev -7651.8728

PM7_Electronic_Energy_ev -93832.10313

PM7_Dipole_Debye 8.17535

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.474

PM7_LUMO_Energy_ev -0.028

PM7_COSMO_Area_square_ang 540.08

PM7_COSMO_Volue_cubic_ang 821.69

PM7_Electron_Affinity_ev 0.028

PM7_Ionization_Energy_ev 9.474

PM7_Energy_Gap_ev 9.446

PM7_Global_Hardness_ev 4.723

PM7_Global_Softness_ev 0.21172983273343213

PM7_Chemical_Potential_ev -4.751

PM7_Electronigativity_ev 4.751

PM7_Back_Donation_Energy_ev -1.18075

PM7_Electrophilicity_ev 2.3895829980944314

OPENEYE_Name (2~{R},3~{R},4~{R},5~{R})-3,4-dihydroxy-~{N},~{N}'-bis[(1~{S},2~{R})-2-hydroxyindan-1-yl]-2,5-bis(2-phenylethyl)hexanediamide

SMILES c1ccc(cc1)CCC(C(=O)NC2c3ccccc3CC2O)C(C(C(C(=O)NC4c5ccccc5CC4O)CCc6ccccc6)O)O

Canonical_SMILES O=C([C@@H]([C@H]([C@@H]([C@H](C(=O)N[C@@H]1[C@H](O)Cc2c1cccc2)CCc1ccccc1)O)O)CCc1ccccc1)N[C@@H]1[C@H](O)Cc2c1cccc2

InChI 1/C40H44N2O6/c43-33-23-27-15-7-9-17-29(27)35(33)41-39(47)31(21-19-25-11-3-1-4-12-25)37(45)38(46)32(22-20-26-13-5-2-6-14-26)40(48)42-36-30-18-10-8-16-28(30)24-34(36)44/h1-18,31-38,43-46H,19-24H2,(H,41,47)(H,42,48)/f/h41-42H

InChI_3D 1S/C40H44N2O6/c43-33-23-27-15-7-9-17-29(27)35(33)41-39(47)31(21-19-25-11-3-1-4-12-25)37(45)38(46)32(22-20-26-13-5-2-6-14-26)40(48)42-36-30-18-10-8-16-28(30)24-34(36)44/h1-18,31-38,43-46H,19-24H2,(H,41,47)(H,42,48)/t31-,32-,33-,34-,35+,36+,37-,38-/m1/s1

AuxInfo 1/1/N:1,2,7,8,9,10,3,4,5,6,15,16,17,18,11,12,13,14,33,34,35,36,27,28,23,24,19,20,21,22,37,38,31,32,29,30,39,40,25,26,41,42,45,46,47,48,43,44/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)(45,46)(47,48)/gE:(1,2)/F:m/E:m/rA:92cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;d3;d4;d1;s1;d2;s2;s3;s4;s5;s6;s7;d8;s9;d10;d11;d12;d13s19;d14s20;d15s16;d17s18;;;s19;s20;s21;s22;s27s29;s28s30;s23;s24;s33;s34;s25s35;s26s36;s37;s38s39;s25s29;s26s30;d25;d26;s31;s32;s39;s40;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s17;s18;s27;s27;s28;s28;s29;s30;s31;s32;s33;s33;s34;s34;s35;s35;s36;s36;s37;s38;s39;s40;s41;s42;s45;s46;s47;s48;/rC:7.5806,.6456,0;1.0698,-10.6306,0;;8.6505,-9.985,0;0,-1.0058,0;8.6505,-8.9792,0;8.0831,-.2191,0;6.5806,.6485,0;.5673,-9.7659,0;2.0699,-10.6335,0;.868,.5079,0;7.7825,-10.4929,0;.868,-1.5037,0;7.7825,-8.4813,0;7.5805,-1.0896,0;6.078,-.222,0;1.07,-8.8954,0;2.5725,-9.763,0;1.736,0,0;6.9145,-9.985,0;1.736,-1.0071,0;6.9145,-8.9779,0;6.5754,-1.0955,0;2.0751,-8.8895,0;4.2093,-3.1935,0;4.4412,-6.7915,0;2.6938,.311,0;5.9567,-10.296,0;2.6938,-1.3184,0;5.9567,-8.6666,0;3.2858,-.5036,0;5.3647,-9.4814,0;6.0753,-1.9615,0;2.5751,-8.0235,0;5.5753,-2.8275,0;3.0752,-7.1575,0;5.0753,-3.6935,0;3.5752,-6.2915,0;4.5753,-4.5595,0;4.0752,-5.4255,0;4.2093,-2.1935,0;4.4412,-7.7915,0;3.3432,-3.6934,0;5.3072,-6.2916,0;4.5862,.6675,0;4.0643,-10.6525,0;5.4413,-5.0595,0;3.2092,-4.9255,0;7.8307,1.0786,0;.8198,-11.0636,0;-.4337,.2487,0;9.0842,-10.2337,0;-.4327,-1.2564,0;9.0831,-8.7286,0;8.5831,-.2183,0;6.3313,1.0819,0;.0673,-9.7666,0;2.3192,-11.0669,0;.868,1.0079,0;7.7825,-10.9929,0;.8677,-2.0037,0;7.7828,-7.9813,0;7.8318,-1.5219,0;5.578,-.2205,0;.8187,-8.4631,0;3.0725,-9.7645,0;2.4905,.7678,0;3.1268,.561,0;6.16,-10.7528,0;5.5237,-10.546,0;2.4904,-1.7752,0;6.1601,-8.2098,0;3.6574,-.8382,0;4.9931,-9.1468,0;6.5084,-2.2115,0;5.6423,-1.7115,0;2.1421,-7.7735,0;3.0081,-8.2735,0;6.0083,-3.0775,0;5.1423,-2.5775,0;2.6422,-6.9075,0;3.5082,-7.4075,0;5.5083,-3.9435,0;3.1422,-6.0415,0;4.1423,-4.3095,0;4.5082,-5.6755,0;4.6423,-1.9435,0;4.0081,-8.0415,0;4.4822,1.1565,0;4.1683,-11.1415,0;5.8743,-4.8095,0;2.7762,-5.1755,0;

Duplicates DB02704

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002500-0000002749/DB02704.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002500-0000002749/DB02704.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002500-0000002749/DB02704.sdf

Formula	C₄₀H₄₄N₂O₆
MW	648.8
InChIKey	GQKBYZPVKVXMJL-HCXDKFGHNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	92
Number_Heavy_Atoms	48
Number_Rings	6
Number_Bonds	97
Rotat_Bonds	19
Unbranched_Chain	2
Chiral_Centers	8
ONatoms	8
HB_Donor	6
HB_Acceptor	6
OpenEye_HB_Donors	6
OpenEye_HB_Acceptors	6
Lipinski_HB_Donors	6
Lipinski_HB_Acceptors	8
Lipinski_Violations	2
XLogP3	0
XLogP	4.6
logP	4.537
PSA	139.12
MR	183.715
ABS	0.17
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-204.12628
PM7_Total_Energy_ev	-7651.8728
PM7_Electronic_Energy_ev	-93832.10313
PM7_Dipole_Debye	8.17535
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.474
PM7_LUMO_Energy_ev	-0.028
PM7_COSMO_Area_square_ang	540.08
PM7_COSMO_Volue_cubic_ang	821.69
PM7_Electron_Affinity_ev	0.028
PM7_Ionization_Energy_ev	9.474
PM7_Energy_Gap_ev	9.446
PM7_Global_Hardness_ev	4.723
PM7_Global_Softness_ev	0.21172983273343213
PM7_Chemical_Potential_ev	-4.751
PM7_Electronigativity_ev	4.751
PM7_Back_Donation_Energy_ev	-1.18075
PM7_Electrophilicity_ev	2.3895829980944314
OPENEYE_Name	(2~{R},3~{R},4~{R},5~{R})-3,4-dihydroxy-~{N},~{N}'-bis[(1~{S},2~{R})-2-hydroxyindan-1-yl]-2,5-bis(2-phenylethyl)hexanediamide
SMILES	c1ccc(cc1)CCC(C(=O)NC2c3ccccc3CC2O)C(C(C(C(=O)NC4c5ccccc5CC4O)CCc6ccccc6)O)O
Canonical_SMILES	O=C([C@@H]([C@H]([C@@H]([C@H](C(=O)N[C@@H]1[C@H](O)Cc2c1cccc2)CCc1ccccc1)O)O)CCc1ccccc1)N[C@@H]1[C@H](O)Cc2c1cccc2
InChI	1/C40H44N2O6/c43-33-23-27-15-7-9-17-29(27)35(33)41-39(47)31(21-19-25-11-3-1-4-12-25)37(45)38(46)32(22-20-26-13-5-2-6-14-26)40(48)42-36-30-18-10-8-16-28(30)24-34(36)44/h1-18,31-38,43-46H,19-24H2,(H,41,47)(H,42,48)/f/h41-42H
InChI_3D	1S/C40H44N2O6/c43-33-23-27-15-7-9-17-29(27)35(33)41-39(47)31(21-19-25-11-3-1-4-12-25)37(45)38(46)32(22-20-26-13-5-2-6-14-26)40(48)42-36-30-18-10-8-16-28(30)24-34(36)44/h1-18,31-38,43-46H,19-24H2,(H,41,47)(H,42,48)/t31-,32-,33-,34-,35+,36+,37-,38-/m1/s1
AuxInfo	1/1/N:1,2,7,8,9,10,3,4,5,6,15,16,17,18,11,12,13,14,33,34,35,36,27,28,23,24,19,20,21,22,37,38,31,32,29,30,39,40,25,26,41,42,45,46,47,48,43,44/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)(45,46)(47,48)/gE:(1,2)/F:m/E:m/rA:92cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;d3;d4;d1;s1;d2;s2;s3;s4;s5;s6;s7;d8;s9;d10;d11;d12;d13s19;d14s20;d15s16;d17s18;;;s19;s20;s21;s22;s27s29;s28s30;s23;s24;s33;s34;s25s35;s26s36;s37;s38s39;s25s29;s26s30;d25;d26;s31;s32;s39;s40;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s17;s18;s27;s27;s28;s28;s29;s30;s31;s32;s33;s33;s34;s34;s35;s35;s36;s36;s37;s38;s39;s40;s41;s42;s45;s46;s47;s48;/rC:7.5806,.6456,0;1.0698,-10.6306,0;;8.6505,-9.985,0;0,-1.0058,0;8.6505,-8.9792,0;8.0831,-.2191,0;6.5806,.6485,0;.5673,-9.7659,0;2.0699,-10.6335,0;.868,.5079,0;7.7825,-10.4929,0;.868,-1.5037,0;7.7825,-8.4813,0;7.5805,-1.0896,0;6.078,-.222,0;1.07,-8.8954,0;2.5725,-9.763,0;1.736,0,0;6.9145,-9.985,0;1.736,-1.0071,0;6.9145,-8.9779,0;6.5754,-1.0955,0;2.0751,-8.8895,0;4.2093,-3.1935,0;4.4412,-6.7915,0;2.6938,.311,0;5.9567,-10.296,0;2.6938,-1.3184,0;5.9567,-8.6666,0;3.2858,-.5036,0;5.3647,-9.4814,0;6.0753,-1.9615,0;2.5751,-8.0235,0;5.5753,-2.8275,0;3.0752,-7.1575,0;5.0753,-3.6935,0;3.5752,-6.2915,0;4.5753,-4.5595,0;4.0752,-5.4255,0;4.2093,-2.1935,0;4.4412,-7.7915,0;3.3432,-3.6934,0;5.3072,-6.2916,0;4.5862,.6675,0;4.0643,-10.6525,0;5.4413,-5.0595,0;3.2092,-4.9255,0;7.8307,1.0786,0;.8198,-11.0636,0;-.4337,.2487,0;9.0842,-10.2337,0;-.4327,-1.2564,0;9.0831,-8.7286,0;8.5831,-.2183,0;6.3313,1.0819,0;.0673,-9.7666,0;2.3192,-11.0669,0;.868,1.0079,0;7.7825,-10.9929,0;.8677,-2.0037,0;7.7828,-7.9813,0;7.8318,-1.5219,0;5.578,-.2205,0;.8187,-8.4631,0;3.0725,-9.7645,0;2.4905,.7678,0;3.1268,.561,0;6.16,-10.7528,0;5.5237,-10.546,0;2.4904,-1.7752,0;6.1601,-8.2098,0;3.6574,-.8382,0;4.9931,-9.1468,0;6.5084,-2.2115,0;5.6423,-1.7115,0;2.1421,-7.7735,0;3.0081,-8.2735,0;6.0083,-3.0775,0;5.1423,-2.5775,0;2.6422,-6.9075,0;3.5082,-7.4075,0;5.5083,-3.9435,0;3.1422,-6.0415,0;4.1423,-4.3095,0;4.5082,-5.6755,0;4.6423,-1.9435,0;4.0081,-8.0415,0;4.4822,1.1565,0;4.1683,-11.1415,0;5.8743,-4.8095,0;2.7762,-5.1755,0;
Duplicates	DB02704
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002500-0000002749/DB02704.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002500-0000002749/DB02704.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002500-0000002749/DB02704.sdf