CompChem-Database: compound details

CompChem-Database: details for selected entry

DB08438 (8041)

Formula C₂₂H₄₀O₈

MW 432.55

InChIKey XWTWKBKNEMLBKW-LBOYIXSDNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 70

Number_Heavy_Atoms 30

Number_Rings 0

Number_Bonds 69

Rotat_Bonds 25

Unbranched_Chain 15

Chiral_Centers 2

ONatoms 8

HB_Donor 5

HB_Acceptor 7

OpenEye_HB_Donors 5

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 5

Lipinski_HB_Acceptors 8

Lipinski_Violations 0

XLogP3 0

XLogP 4.89

logP 4.1449

PSA 144.52

MR 115.918

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -406.12419

PM7_Total_Energy_ev -5606.37844

PM7_Electronic_Energy_ev -50833.0892

PM7_Dipole_Debye 2.00321

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.589

PM7_LUMO_Energy_ev -0.686

PM7_COSMO_Area_square_ang 457.29

PM7_COSMO_Volue_cubic_ang 582.9

PM7_Electron_Affinity_ev 0.686

PM7_Ionization_Energy_ev 9.589

PM7_Energy_Gap_ev 8.903

PM7_Global_Hardness_ev 4.4515

PM7_Global_Softness_ev 0.2246433786364147

PM7_Chemical_Potential_ev -5.1375

PM7_Electronigativity_ev 5.1375

PM7_Back_Donation_Energy_ev -1.112875

PM7_Electrophilicity_ev 2.9646081377063913

OPENEYE_Name (~{Z},4~{R},5~{S})-6-hexadecanoyloxy-2,3,4,5-tetrahydroxy-hex-2-enoic acid

SMILES C(=C(C(C(COC(=O)CCCCCCCCCCCCCCC)O)O)O)(C(=O)O)O

Canonical_SMILES CCCCCCCCCCCCCCCC(=O)OC[C@@H]([C@H](/C(=C(C(=O)O)/O)/O)O)O

InChI 1/C22H40O8/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-18(24)30-16-17(23)19(25)20(26)21(27)22(28)29/h17,19,23,25-27H,2-16H2,1H3,(H,28,29)/f/h28H

InChI_3D 1S/C22H40O8/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-18(24)30-16-17(23)19(25)20(26)21(27)22(28)29/h17,19,23,25-27H,2-16H2,1H3,(H,28,29)/b21-20-/t17-,19+/m0/s1

AuxInfo 1/1/N:5,7,9,11,13,15,17,19,18,16,14,12,10,8,6,20,22,4,21,2,1,3,29,24,28,26,25,23,27,30/E:(28,29)/F:5,7,9,11,13,15,17,19,18,16,14,12,10,8,6,20,22,4,21,2,1,3,29,24,28,26,25,27,23,30/rA:70cCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:w1;s1;;;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s17s18;;s2;s20s21;d3;d4;s1;s2;s3;s21;s22;s4s20;s5;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s22;s25;s26;s27;s28;s29;/rC:;1,0,0;-.5,-.866,0;4,3.4641,0;11.5,-9.5263,0;4.5,2.5981,0;11,-8.6603,0;5,1.7321,0;10.5,-7.7942,0;5.5,.866,0;10,-6.9282,0;6,0,0;9.5,-6.0622,0;6.5,-.866,0;9,-5.1962,0;7,-1.7321,0;8.5,-4.3301,0;7.5,-2.5981,0;8,-3.4641,0;2.5,2.5981,0;1.5,.866,0;2,1.7321,0;-1.5,-.866,0;4.5,4.3301,0;-.5,.866,0;1.5,-.866,0;0,-1.7321,0;2.366,.366,0;1.134,2.2321,0;3,3.4641,0;11.933,-9.2763,0;11.067,-9.7763,0;11.75,-9.9593,0;4.933,2.8481,0;4.067,2.3481,0;10.567,-8.9103,0;11.433,-8.4103,0;5.433,1.9821,0;4.567,1.4821,0;10.067,-8.0442,0;10.933,-7.5442,0;5.933,1.116,0;5.067,.616,0;9.567,-7.1782,0;10.433,-6.6782,0;6.433,.25,0;5.567,-.25,0;9.067,-6.3122,0;9.933,-5.8122,0;6.933,-.616,0;6.067,-1.116,0;8.567,-5.4462,0;9.433,-4.9462,0;7.433,-1.4821,0;6.567,-1.9821,0;8.067,-4.5801,0;8.933,-4.0801,0;7.933,-2.3481,0;7.067,-2.8481,0;7.567,-3.7141,0;8.433,-3.2141,0;2.933,2.3481,0;2.067,2.8481,0;1.067,1.116,0;2.433,1.4821,0;-1,.866,0;1.25,-1.299,0;-.25,-2.1651,0;2.366,-.134,0;1.134,2.7321,0;

Duplicates DB08438

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008250-0000008499/DB08438.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008250-0000008499/DB08438.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008250-0000008499/DB08438.sdf

Formula	C₂₂H₄₀O₈
MW	432.55
InChIKey	XWTWKBKNEMLBKW-LBOYIXSDNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	70
Number_Heavy_Atoms	30
Number_Rings	0
Number_Bonds	69
Rotat_Bonds	25
Unbranched_Chain	15
Chiral_Centers	2
ONatoms	8
HB_Donor	5
HB_Acceptor	7
OpenEye_HB_Donors	5
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	5
Lipinski_HB_Acceptors	8
Lipinski_Violations	0
XLogP3	0
XLogP	4.89
logP	4.1449
PSA	144.52
MR	115.918
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-406.12419
PM7_Total_Energy_ev	-5606.37844
PM7_Electronic_Energy_ev	-50833.0892
PM7_Dipole_Debye	2.00321
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.589
PM7_LUMO_Energy_ev	-0.686
PM7_COSMO_Area_square_ang	457.29
PM7_COSMO_Volue_cubic_ang	582.9
PM7_Electron_Affinity_ev	0.686
PM7_Ionization_Energy_ev	9.589
PM7_Energy_Gap_ev	8.903
PM7_Global_Hardness_ev	4.4515
PM7_Global_Softness_ev	0.2246433786364147
PM7_Chemical_Potential_ev	-5.1375
PM7_Electronigativity_ev	5.1375
PM7_Back_Donation_Energy_ev	-1.112875
PM7_Electrophilicity_ev	2.9646081377063913
OPENEYE_Name	(~{Z},4~{R},5~{S})-6-hexadecanoyloxy-2,3,4,5-tetrahydroxy-hex-2-enoic acid
SMILES	C(=C(C(C(COC(=O)CCCCCCCCCCCCCCC)O)O)O)(C(=O)O)O
Canonical_SMILES	CCCCCCCCCCCCCCCC(=O)OC[C@@H]([C@H](/C(=C(C(=O)O)/O)/O)O)O
InChI	1/C22H40O8/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-18(24)30-16-17(23)19(25)20(26)21(27)22(28)29/h17,19,23,25-27H,2-16H2,1H3,(H,28,29)/f/h28H
InChI_3D	1S/C22H40O8/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-18(24)30-16-17(23)19(25)20(26)21(27)22(28)29/h17,19,23,25-27H,2-16H2,1H3,(H,28,29)/b21-20-/t17-,19+/m0/s1
AuxInfo	1/1/N:5,7,9,11,13,15,17,19,18,16,14,12,10,8,6,20,22,4,21,2,1,3,29,24,28,26,25,23,27,30/E:(28,29)/F:5,7,9,11,13,15,17,19,18,16,14,12,10,8,6,20,22,4,21,2,1,3,29,24,28,26,25,27,23,30/rA:70cCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:w1;s1;;;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s17s18;;s2;s20s21;d3;d4;s1;s2;s3;s21;s22;s4s20;s5;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s22;s25;s26;s27;s28;s29;/rC:;1,0,0;-.5,-.866,0;4,3.4641,0;11.5,-9.5263,0;4.5,2.5981,0;11,-8.6603,0;5,1.7321,0;10.5,-7.7942,0;5.5,.866,0;10,-6.9282,0;6,0,0;9.5,-6.0622,0;6.5,-.866,0;9,-5.1962,0;7,-1.7321,0;8.5,-4.3301,0;7.5,-2.5981,0;8,-3.4641,0;2.5,2.5981,0;1.5,.866,0;2,1.7321,0;-1.5,-.866,0;4.5,4.3301,0;-.5,.866,0;1.5,-.866,0;0,-1.7321,0;2.366,.366,0;1.134,2.2321,0;3,3.4641,0;11.933,-9.2763,0;11.067,-9.7763,0;11.75,-9.9593,0;4.933,2.8481,0;4.067,2.3481,0;10.567,-8.9103,0;11.433,-8.4103,0;5.433,1.9821,0;4.567,1.4821,0;10.067,-8.0442,0;10.933,-7.5442,0;5.933,1.116,0;5.067,.616,0;9.567,-7.1782,0;10.433,-6.6782,0;6.433,.25,0;5.567,-.25,0;9.067,-6.3122,0;9.933,-5.8122,0;6.933,-.616,0;6.067,-1.116,0;8.567,-5.4462,0;9.433,-4.9462,0;7.433,-1.4821,0;6.567,-1.9821,0;8.067,-4.5801,0;8.933,-4.0801,0;7.933,-2.3481,0;7.067,-2.8481,0;7.567,-3.7141,0;8.433,-3.2141,0;2.933,2.3481,0;2.067,2.8481,0;1.067,1.116,0;2.433,1.4821,0;-1,.866,0;1.25,-1.299,0;-.25,-2.1651,0;2.366,-.134,0;1.134,2.7321,0;
Duplicates	DB08438
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008250-0000008499/DB08438.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008250-0000008499/DB08438.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008250-0000008499/DB08438.sdf