CompChem-Database: compound details

CompChem-Database: details for selected entry

DB03908 (4204)

Formula C₃₄H₅₀N₄O₈

MW 642.79

InChIKey GLKONBHDVMFJNJ-OBHYMBMGNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 96

Number_Heavy_Atoms 46

Number_Rings 2

Number_Bonds 97

Rotat_Bonds 25

Unbranched_Chain 2

Chiral_Centers 8

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 3.91

logP 2.9964

PSA 175.32

MR 173.342

ABS 0.17

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -320.1437

PM7_Total_Energy_ev -7958.70832

PM7_Electronic_Energy_ev -96177.76366

PM7_Dipole_Debye 10.57797

PM7_Point_Group C2

PM7_HOMO_Energy_ev -9.591

PM7_LUMO_Energy_ev 0.091

PM7_COSMO_Area_square_ang 582.85

PM7_COSMO_Volue_cubic_ang 812.38

PM7_Electron_Affinity_ev -0.091

PM7_Ionization_Energy_ev 9.591

PM7_Energy_Gap_ev 9.682

PM7_Global_Hardness_ev 4.841

PM7_Global_Softness_ev 0.2065688907250568

PM7_Chemical_Potential_ev -4.75

PM7_Electronigativity_ev 4.75

PM7_Back_Donation_Energy_ev -1.21025

PM7_Electrophilicity_ev 2.330355298492047

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

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

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

InChI 1/C34H50N4O8/c1-7-21(3)25(31(41)35-5)37-33(43)29(45-19-23-15-11-9-12-16-23)27(39)28(40)30(46-20-24-17-13-10-14-18-24)34(44)38-26(22(4)8-2)32(42)36-6/h9-18,21-22,25-30,39-40H,7-8,19-20H2,1-6H3,(H,35,41)(H,36,42)(H,37,43)(H,38,44)/f/h35-38H

InChI_3D 1S/C34H50N4O8/c1-7-21(3)25(31(41)35-5)37-33(43)29(45-19-23-15-11-9-12-16-23)27(39)28(40)30(46-20-24-17-13-10-14-18-24)34(44)38-26(22(4)8-2)32(42)36-6/h9-18,21-22,25-30,39-40H,7-8,19-20H2,1-6H3,(H,35,41)(H,36,42)(H,37,43)(H,38,44)/t21-,22-,25-,26-,27+,28+,29+,30+/m0/s1

AuxInfo 1/1/N:17,18,19,20,21,22,25,26,1,2,3,4,5,6,7,8,9,10,23,24,31,32,11,12,27,28,33,34,29,30,13,14,15,16,35,36,37,38,43,44,39,40,41,42,45,46/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)/gE:(1,2)(3,4)/F:m/E:m/rA:96cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s1;d2;s2;s3;d4;s5;d6;d7s8;d9s10;;;;;;;;;;;s11;s12;s17;s18;s13;s14;s15;s16;s19s25s27;s20s26s28;s29;s30s33;s13s21;s14s22;s15s27;s16s28;d13;d14;d15;d16;s33;s34;s23s29;s24s30;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;s25;s26;s26;s27;s28;s29;s30;s31;s32;s33;s34;s35;s36;s37;s38;s43;s44;/rC:;-3,10.0208,0;-.8675,.4975,0;.8675,.4975,0;-2.1325,9.5233,0;-3.8675,9.5233,0;-.8675,1.5027,0;.8675,1.5027,0;-2.1325,8.5181,0;-3.8675,8.5181,0;0,2.0104,0;-3,8.0104,0;2.5,6.8764,0;-5.5,3.1444,0;1,5.0104,0;-4,5.0104,0;2.5,2.8764,0;-5.5,7.1444,0;3.5,4.8764,0;-6.5,5.1444,0;3.366,8.3764,0;-6.366,1.6444,0;0,3.0104,0;-3,7.0104,0;2.5,3.8764,0;-5.5,6.1444,0;2.5,5.8764,0;-5.5,4.1444,0;0,5.0104,0;-3,5.0104,0;2.5,4.8764,0;-5.5,5.1444,0;-1,5.0104,0;-2,5.0104,0;3.366,7.3764,0;-6.366,2.6444,0;1.5,5.8764,0;-4.5,4.1444,0;1.634,7.3764,0;-4.634,2.6444,0;1.5,4.1444,0;-4.5,5.8764,0;-1,4.0104,0;-2,6.0104,0;0,4.0104,0;-3,6.0104,0;0,-.5,0;-3,10.5208,0;-1.3001,.2469,0;1.3001,.2469,0;-1.6999,9.7739,0;-4.3002,9.7739,0;-1.3012,1.7514,0;1.3012,1.7514,0;-1.6988,8.2694,0;-4.3012,8.2694,0;3,2.8764,0;2,2.8764,0;2.5,2.3764,0;-6,7.1444,0;-5,7.1444,0;-5.5,7.6444,0;3.5,5.3764,0;3.5,4.3764,0;4,4.8764,0;-6.5,4.6444,0;-6.5,5.6444,0;-7,5.1444,0;3.866,8.3764,0;2.866,8.3764,0;3.366,8.8764,0;-6.866,1.6444,0;-5.866,1.6444,0;-6.366,1.1444,0;-.5,3.0104,0;.5,3.0104,0;-2.5,7.0104,0;-3.5,7.0104,0;2,3.8764,0;3,3.8764,0;-5,6.1444,0;-6,6.1444,0;3,5.8764,0;-6,4.1444,0;0,5.5104,0;-3,4.5104,0;2,4.8764,0;-5,5.1444,0;-1,5.5104,0;-2,4.5104,0;3.799,7.1264,0;-6.799,2.8944,0;1.25,6.3094,0;-4.25,3.7114,0;-1.433,3.7604,0;-1.567,6.2604,0;

Duplicates DB03908

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003750-0000003999/DB03908.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003750-0000003999/DB03908.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003750-0000003999/DB03908.sdf

Formula	C₃₄H₅₀N₄O₈
MW	642.79
InChIKey	GLKONBHDVMFJNJ-OBHYMBMGNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	96
Number_Heavy_Atoms	46
Number_Rings	2
Number_Bonds	97
Rotat_Bonds	25
Unbranched_Chain	2
Chiral_Centers	8
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	3.91
logP	2.9964
PSA	175.32
MR	173.342
ABS	0.17
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-320.1437
PM7_Total_Energy_ev	-7958.70832
PM7_Electronic_Energy_ev	-96177.76366
PM7_Dipole_Debye	10.57797
PM7_Point_Group	C2
PM7_HOMO_Energy_ev	-9.591
PM7_LUMO_Energy_ev	0.091
PM7_COSMO_Area_square_ang	582.85
PM7_COSMO_Volue_cubic_ang	812.38
PM7_Electron_Affinity_ev	-0.091
PM7_Ionization_Energy_ev	9.591
PM7_Energy_Gap_ev	9.682
PM7_Global_Hardness_ev	4.841
PM7_Global_Softness_ev	0.2065688907250568
PM7_Chemical_Potential_ev	-4.75
PM7_Electronigativity_ev	4.75
PM7_Back_Donation_Energy_ev	-1.21025
PM7_Electrophilicity_ev	2.330355298492047
OPENEYE_Name	(2~{R},3~{R},4~{R},5~{R})-2,5-dibenzyloxy-3,4-dihydroxy-~{N},~{N}'-bis[(1~{S},2~{S})-2-methyl-1-(methylcarbamoyl)butyl]hexanediamide
SMILES	c1ccc(cc1)COC(C(=O)NC(C(=O)NC)C(C)CC)C(C(C(C(=O)NC(C(=O)NC)C(C)CC)OCc2ccccc2)O)O
Canonical_SMILES	CC[C@@H]([C@@H](C(=O)NC)NC(=O)[C@@H]([C@@H]([C@H]([C@H](C(=O)N[C@H](C(=O)NC)[C@H](CC)C)OCc1ccccc1)O)O)OCc1ccccc1)C
InChI	1/C34H50N4O8/c1-7-21(3)25(31(41)35-5)37-33(43)29(45-19-23-15-11-9-12-16-23)27(39)28(40)30(46-20-24-17-13-10-14-18-24)34(44)38-26(22(4)8-2)32(42)36-6/h9-18,21-22,25-30,39-40H,7-8,19-20H2,1-6H3,(H,35,41)(H,36,42)(H,37,43)(H,38,44)/f/h35-38H
InChI_3D	1S/C34H50N4O8/c1-7-21(3)25(31(41)35-5)37-33(43)29(45-19-23-15-11-9-12-16-23)27(39)28(40)30(46-20-24-17-13-10-14-18-24)34(44)38-26(22(4)8-2)32(42)36-6/h9-18,21-22,25-30,39-40H,7-8,19-20H2,1-6H3,(H,35,41)(H,36,42)(H,37,43)(H,38,44)/t21-,22-,25-,26-,27+,28+,29+,30+/m0/s1
AuxInfo	1/1/N:17,18,19,20,21,22,25,26,1,2,3,4,5,6,7,8,9,10,23,24,31,32,11,12,27,28,33,34,29,30,13,14,15,16,35,36,37,38,43,44,39,40,41,42,45,46/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)/gE:(1,2)(3,4)/F:m/E:m/rA:96cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s1;d2;s2;s3;d4;s5;d6;d7s8;d9s10;;;;;;;;;;;s11;s12;s17;s18;s13;s14;s15;s16;s19s25s27;s20s26s28;s29;s30s33;s13s21;s14s22;s15s27;s16s28;d13;d14;d15;d16;s33;s34;s23s29;s24s30;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;s25;s26;s26;s27;s28;s29;s30;s31;s32;s33;s34;s35;s36;s37;s38;s43;s44;/rC:;-3,10.0208,0;-.8675,.4975,0;.8675,.4975,0;-2.1325,9.5233,0;-3.8675,9.5233,0;-.8675,1.5027,0;.8675,1.5027,0;-2.1325,8.5181,0;-3.8675,8.5181,0;0,2.0104,0;-3,8.0104,0;2.5,6.8764,0;-5.5,3.1444,0;1,5.0104,0;-4,5.0104,0;2.5,2.8764,0;-5.5,7.1444,0;3.5,4.8764,0;-6.5,5.1444,0;3.366,8.3764,0;-6.366,1.6444,0;0,3.0104,0;-3,7.0104,0;2.5,3.8764,0;-5.5,6.1444,0;2.5,5.8764,0;-5.5,4.1444,0;0,5.0104,0;-3,5.0104,0;2.5,4.8764,0;-5.5,5.1444,0;-1,5.0104,0;-2,5.0104,0;3.366,7.3764,0;-6.366,2.6444,0;1.5,5.8764,0;-4.5,4.1444,0;1.634,7.3764,0;-4.634,2.6444,0;1.5,4.1444,0;-4.5,5.8764,0;-1,4.0104,0;-2,6.0104,0;0,4.0104,0;-3,6.0104,0;0,-.5,0;-3,10.5208,0;-1.3001,.2469,0;1.3001,.2469,0;-1.6999,9.7739,0;-4.3002,9.7739,0;-1.3012,1.7514,0;1.3012,1.7514,0;-1.6988,8.2694,0;-4.3012,8.2694,0;3,2.8764,0;2,2.8764,0;2.5,2.3764,0;-6,7.1444,0;-5,7.1444,0;-5.5,7.6444,0;3.5,5.3764,0;3.5,4.3764,0;4,4.8764,0;-6.5,4.6444,0;-6.5,5.6444,0;-7,5.1444,0;3.866,8.3764,0;2.866,8.3764,0;3.366,8.8764,0;-6.866,1.6444,0;-5.866,1.6444,0;-6.366,1.1444,0;-.5,3.0104,0;.5,3.0104,0;-2.5,7.0104,0;-3.5,7.0104,0;2,3.8764,0;3,3.8764,0;-5,6.1444,0;-6,6.1444,0;3,5.8764,0;-6,4.1444,0;0,5.5104,0;-3,4.5104,0;2,4.8764,0;-5,5.1444,0;-1,5.5104,0;-2,4.5104,0;3.799,7.1264,0;-6.799,2.8944,0;1.25,6.3094,0;-4.25,3.7114,0;-1.433,3.7604,0;-1.567,6.2604,0;
Duplicates	DB03908
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003750-0000003999/DB03908.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003750-0000003999/DB03908.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003750-0000003999/DB03908.sdf